Version2.2
2021-02-10T15:40:09Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
04-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C=CCC(CC=C)(c1ccc(o1)C[NH+](Cc2ccccc2F)Cc3ccco3)O C36167875
RHF
6-31G(d)
(6D,7F)
C=CCC(CC=C)(c1ccc(o1)C[NH+](Cc2ccccc2F)Cc3ccco3)O
C01[X(C24H27F1N1O3)]
162
C1
489
C=CCC(c1ccc(o1)C[NH+](Cc1ccccc1F)Cc1ccco1)(CC=C)O
C=CCC(c1ccc(o1)C[NH+](Cc1ccccc1F)Cc1ccco1)(CC=C)O
OC(CC=C)(CC=C)c1oc(C[NH+](Cc2occc2)Cc3ccccc3F)cc1
InChIKey=AFWLSSHYXZGRGU-UHFFFAOYSA-O
InChI=1S/C24H26FNO3/c1-3-13-24(27,14-4-2)23-12-11-21(29-23)18-26(17-20-9-7-15-28-20)16-19-8-5-6-10-22(19)25/h3-12,15,27H,1-2,13-14,16-18H2/p+1
InChI=1/C24H26FNO3/c1-3-13-24(27,14-4-2)23-12-11-21(29-23)18-26(17-20-9-7-15-28-20)16-19-8-5-6-10-22(19)25/h3-12,15,27H,1-2,13-14,16-18H2/p+1/fC24H27FNO3/h26H/q+1
C=CCC(CC=C)(c1ccc(o1)C[NH+](Cc2ccccc2F)Cc3ccco3)O
C01[X(C24H27F1N1O3)]
162
C01
489
C=CCC(c1ccc(o1)C[NH+](Cc1ccccc1F)Cc1ccco1)(CC=C)O
C=CCC(C1=[CH][CH]=C(O1)C[NH](C[C]1[CH][CH][CH][CH][C]1F)CC1=[CH][CH]=CO1)(CC=C)O
OC(CC=C)(CC=C)c1oc(C[NH](C[C]2[CH][CH][CH][CH][C]2F)Cc3occc3)cc1
InChIKey=PFCACCXDCDNRSS-UHFFFAOYSA-N
InChI=1S/C24H27FNO3/c1-3-13-24(27,14-4-2)23-12-11-21(29-23)18-26(17-20-9-7-15-28-20)16-19-8-5-6-10-22(19)25/h3-12,15,26-27H,1-2,13-14,16-18H2
InChI=1/C24H27FNO3/c1-3-13-24(27,14-4-2)23-12-11-21(29-23)18-26(17-20-9-7-15-28-20)16-19-8-5-6-10-22(19)25/h3-12,15,26-27H,1-2,13-14,16-18H2
2747.4375535613
-1302.7276109
1-A
13985.6806
105
384
489
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-0.00707 0.01654 0.02913 0.04059 0.08939 0.09553 0.10454 0.11350 0.11913 0.12287 0.12511 0.13306 0.13889 0.14279 0.14575 0.15735 0.16245 0.17440 0.17610 0.18457 0.19583 0.19861 0.20007 0.20371 0.20745 0.21150 0.21367 0.21712 0.22350 0.22503 0.22906 0.23173 0.23344 0.24244 0.25344 0.26444 0.26763 0.26990 0.27844 0.28663 0.28703 0.29166 0.29640 0.30483 0.31317 0.32186 0.32605 0.34192 0.35226 0.35721 0.36913 0.38190 0.38734 0.39542 0.40182 0.41087 0.42325 0.43548 0.44081 0.47098 0.47407 0.47797 0.52304 0.54068 0.55510 0.55944 0.57093 0.57543 0.58508 0.59004 0.60191 0.60684 0.61594 0.62435 0.62788 0.63596 0.64254 0.64864 0.65087 0.66491 0.67177 0.67501 0.69079 0.69412 0.69810 0.70073 0.70264 0.70789 0.71502 0.71657 0.71757 0.72105 0.72478 0.73043 0.73497 0.74026 0.74725 0.75250 0.75821 0.76289 0.76684 0.76843 0.77627 0.78175 0.79221 0.79716 0.80352 0.80971 0.81496 0.82147 0.82756 0.83984 0.85361 0.86030 0.87121 0.88393 0.89012 0.89424 0.89854 0.90974 0.92276 0.93592 0.94476 0.95220 0.95533 0.96667 0.97657 0.98113 0.98603 0.99148 0.99327 1.00182 1.00231 1.00715 1.01414 1.01707 1.02794 1.03130 1.03465 1.03650 1.04783 1.04997 1.05518 1.05899 1.06347 1.06579 1.06930 1.07381 1.08928 1.09820 1.10281 1.10820 1.11513 1.11660 1.12651 1.13599 1.13721 1.14559 1.14991 1.15596 1.16236 1.16931 1.17280 1.18029 1.19026 1.19689 1.20731 1.21118 1.22384 1.23373 1.23884 1.25380 1.25841 1.27732 1.28670 1.29728 1.29926 1.34093 1.34162 1.35763 1.35929 1.36218 1.37080 1.37960 1.38703 1.39916 1.43986 1.45004 1.46822 1.47446 1.47690 1.50124 1.50639 1.50813 1.52301 1.53007 1.54496 1.55160 1.55848 1.56577 1.57229 1.57522 1.58362 1.60661 1.61328 1.62413 1.62748 1.63264 1.63884 1.64879 1.65571 1.67594 1.68021 1.69560 1.69874 1.71217 1.72667 1.73356 1.74360 1.75178 1.75699 1.77313 1.78621 1.79337 1.82922 1.84402 1.87577 1.89675 1.91760 1.92783 1.94400 1.94830 1.96342 1.96586 1.97432 1.97791 1.98820 2.01038 2.01351 2.02135 2.02614 2.04759 2.04858 2.06420 2.07479 2.07828 2.09763 2.10259 2.10427 2.12338 2.12623 2.13683 2.14090 2.14830 2.14940 2.15865 2.16697 2.17411 2.18247 2.18967 2.19941 2.20970 2.22266 2.23450 2.25375 2.25711 2.26145 2.27276 2.28467 2.29173 2.29886 2.30946 2.31691 2.32534 2.35154 2.36543 2.37213 2.39713 2.40092 2.40432 2.41396 2.41723 2.42541 2.42921 2.43952 2.45765 2.45945 2.46748 2.47319 2.47981 2.49581 2.49923 2.51376 2.51912 2.54106 2.54413 2.55028 2.56499 2.57012 2.57642 2.58209 2.59190 2.60855 2.62629 2.63556 2.64035 2.65536 2.67016 2.68779 2.71831 2.73265 2.74211 2.75291 2.76995 2.78907 2.79775 2.80357 2.81074 2.82510 2.82814 2.84662 2.86919 2.89175 2.89319 2.90316 2.92776 2.94551 2.95213 2.96278 2.97471 2.98866 3.00314 3.02124 3.02422 3.04185 3.07229 3.08052 3.08956 3.10814 3.11777 3.13086 3.15320 3.16123 3.19745 3.22972 3.25056 3.28289 3.32344 3.33204 3.39032 3.42640 3.43052 3.44737 3.53862 3.70072 4.23252 4.25898 4.32954 4.36093 4.40101 4.40823 4.43914 4.46314 4.48152 4.49514 4.52055 4.54589 4.57188 4.60447 4.62348 4.63936 4.65873 4.68868 4.72010 4.73655 4.76625 4.80211 4.82459 4.87191 4.90709 4.93349 4.99521 5.17764 5.87301
11.39604
8.1396 0.0664 -2.1580
8.4210
|XX|YY|ZZ|XY|XZ|YZ|
-127.0161 -130.1238 -153.6811 -6.7071 -1.9314 -1.5997
|XX|YY|ZZ|XY|XZ|YZ|
9.9242 6.8165 -16.7407 -6.7071 -1.9314 -1.5997
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
162.2454 -1.7648 -7.5591 115.2389 18.4647 -56.3525 -1.7678 -1.7575 -37.3333 4.1306
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-11110.8340 -4822.1700 -1155.0112 -308.3069 -74.6318 67.9444 4.1903 154.8586 -5.9329 -2232.8774 -2063.4284 -1046.8029 113.2692 -142.7857 -10.6565
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
8.3628 17.7135 23.8380 26.0412 30.9787 46.1586 59.7194 64.7422 74.3147 78.8653 97.6729 102.2341 110.8084 119.5151 131.0405 165.5638 191.0002 195.3118 226.2142 250.6541 276.6969 300.5215 324.9568 339.8365 348.5996 360.8854 368.0534 372.7223 381.6769 407.8017 428.0249 431.0307 438.6345 464.5861 500.5392 541.2513 544.1370 557.7550 583.2113 599.9465 624.9425 654.5430 658.1359 693.6710 700.4627 730.0995 791.2589 795.2614 802.3986 815.9983 826.5419 854.9842 869.5588 881.9039 910.7891 924.8504 934.5178 938.6619 962.2469 969.1528 970.5412 974.4053 988.7415 993.3820 1010.8162 1020.7242 1029.6529 1036.6576 1041.6934 1045.7006 1073.7975 1080.2779 1091.6877 1093.1593 1097.8440 1105.4819 1107.0025 1113.1854 1115.5651 1135.4401 1136.4198 1137.0816 1142.5834 1159.4903 1165.0289 1198.9640 1206.1709 1215.6992 1220.1997 1232.5124 1278.8980 1298.0429 1310.4601 1321.6909 1325.8079 1338.0546 1346.8003 1352.0917 1355.4183 1361.7397 1379.3615 1391.9641 1403.2619 1424.6593 1428.8076 1434.3800 1442.2594 1452.1701 1463.3248 1494.8287 1511.4543 1522.8999 1524.3635 1539.0655 1552.4660 1561.4561 1578.3781 1586.4512 1595.1304 1597.3034 1620.6675 1623.4622 1626.9034 1632.2023 1632.9309 1653.0311 1674.0979 1687.5467 1735.7081 1790.6992 1813.1291 1816.9418 1821.3239 1876.7961 1877.1197 3158.3811 3231.5559 3256.0603 3277.4947 3284.3949 3289.7854 3306.9130 3325.0447 3329.9279 3355.9245 3356.7536 3363.5028 3374.0121 3375.6499 3384.9675 3390.1937 3404.1820 3408.7365 3413.7118 3414.9239 3435.1507 3438.9651 3459.5491 3470.9312 3492.0373 3699.1115 4087.6286
4.9766 5.0797 4.9191 5.1514 4.8962 5.2892 5.1097 4.2946 2.9509 3.8628 3.9987 2.7987 4.2625 3.8280 3.1163 3.5560 5.3696 3.6135 4.0172 4.7514 3.6467 4.9203 3.8532 3.0393 3.2088 2.4545 2.3427 1.9713 1.7839 2.6255 2.2764 3.6317 2.2989 3.6328 3.6979 4.1374 4.0474 1.9494 5.1254 4.3001 1.6101 2.8335 5.3035 3.9935 4.2823 2.0277 4.3202 3.1736 3.1834 4.1308 4.3376 3.4108 1.4531 1.2381 3.1032 2.9768 1.3494 2.4771 2.1897 3.2380 1.9912 3.0810 1.4618 1.4566 1.5130 1.8783 1.8979 1.4440 2.9188 3.2587 5.0281 1.3300 1.4028 1.3140 2.2308 2.3695 1.9485 1.7486 1.7271 1.3415 1.5509 1.6426 1.4805 1.5525 1.9720 2.3858 2.8428 2.5975 1.5200 1.6852 1.6925 3.5002 2.2315 1.7050 1.5795 1.5660 1.5979 1.3158 2.5909 1.8307 2.3884 2.2141 1.7647 1.5915 1.5100 1.2667 1.2755 1.2985 1.3631 1.5702 1.6916 1.3976 1.3069 1.8714 1.5834 1.9486 1.3334 1.2582 1.1975 1.1996 1.1220 1.1703 1.9637 1.1141 1.1193 1.1583 2.5175 4.2951 8.1546 6.0316 6.0230 6.2980 6.4243 4.2170 4.2236 1.0731 1.0617 1.0904 1.1040 1.0674 1.0687 1.0632 1.0625 1.0621 1.0941 1.0917 1.0941 1.1047 1.1073 1.1014 1.0910 1.0954 1.1147 1.0980 1.1154 1.0989 1.0982 1.0963 1.1004 1.1074 1.0789 1.0669
0.0002 0.0009 0.0016 0.0021 0.0028 0.0066 0.0107 0.0106 0.0096 0.0142 0.0225 0.0172 0.0308 0.0322 0.0315 0.0574 0.1154 0.0812 0.1211 0.1759 0.1645 0.2618 0.2397 0.2068 0.2297 0.1883 0.1870 0.1614 0.1531 0.2573 0.2457 0.3975 0.2606 0.4620 0.5459 0.7141 0.7061 0.3573 1.0271 0.9119 0.3705 0.7152 1.3535 1.1322 1.2379 0.6368 1.5937 1.1826 1.2076 1.6205 1.7460 1.4690 0.6474 0.5673 1.5167 1.5002 0.6943 1.2859 1.1946 1.7919 1.1051 1.7235 0.8420 0.8469 0.9108 1.1530 1.1855 0.9143 1.8661 2.0995 3.4158 0.9145 0.9850 0.9251 1.5841 1.7061 1.4068 1.2766 1.2664 1.0190 1.1801 1.2513 1.1388 1.2298 1.5770 2.0207 2.4368 2.2618 1.3334 1.5083 1.6309 3.4748 2.2579 1.7548 1.6358 1.6520 1.7076 1.4172 2.8044 2.0001 2.6774 2.5276 2.0474 1.9031 1.8162 1.5355 1.5633 1.6134 1.7198 2.0672 2.2769 1.9097 1.7893 2.6117 2.2485 2.7992 1.9572 1.8658 1.7952 1.8032 1.7364 1.8173 3.0623 1.7487 1.7585 1.8648 4.1571 7.2066 14.4746 11.3954 11.6659 12.2500 12.5559 8.7515 8.7684 6.3068 6.5322 6.8109 6.9874 6.7840 6.8146 6.8502 6.9209 6.9388 7.2601 7.2473 7.2926 7.4097 7.4340 7.4351 7.3879 7.4788 7.6314 7.5392 7.6639 7.6399 7.6525 7.7310 7.8106 7.9560 8.6979 10.5029
0.1729 0.8915 0.2484 0.4859 0.7721 0.3305 0.7188 0.3475 0.0943 0.7848 0.8174 0.7039 1.1795 1.2040 0.5024 0.9529 1.0110 0.6147 3.6052 1.3269 8.2410 3.9591 1.3493 7.3197 13.6458 1.6953 24.1479 90.1386 62.8006 0.6653 4.4861 3.1811 1.8575 6.9540 9.7003 4.8986 1.6980 11.2042 3.0493 1.9846 4.8716 11.3053 1.1014 2.6484 1.0497 25.8909 0.6446 8.1885 13.2013 0.9200 4.2871 23.0560 72.7236 58.5129 7.3698 12.1084 38.1105 4.6920 51.5000 45.2417 8.5281 21.2820 5.2548 7.1211 2.1294 3.7976 1.0596 2.2131 20.3147 33.6304 33.0281 56.7656 8.6694 42.9001 85.6523 28.0714 31.6819 11.5967 7.2973 33.2864 1.4361 2.4673 50.9334 21.2956 6.6344 14.9000 26.4089 3.2697 24.4672 9.5620 27.8610 59.2115 12.5152 17.5721 2.6310 3.3411 1.3122 44.1028 4.3223 4.8579 10.1182 39.5476 9.9987 44.3983 24.9306 11.5551 0.0524 15.7045 11.0761 27.3742 35.9370 7.7291 18.2310 3.9028 15.1630 27.2225 110.8995 129.2857 1.1783 4.3059 5.7366 6.1249 31.4314 9.0012 10.5648 12.4017 63.8588 38.1233 54.6555 21.7174 2.4735 42.7633 4.2122 5.3008 4.2806 54.5707 14.0528 15.2621 16.6645 0.8103 3.2480 1.8804 12.5445 12.8977 5.3925 7.5090 2.4167 2.4210 4.0659 1.5046 2.4197 4.6103 20.4986 0.8519 17.7819 2.3017 1.4260 0.7834 1.3348 0.1176 28.2466 45.3225
0.5551 0.2617 2.3645 0.8881 2.2084 5.6937 3.2765 0.9528 10.0735 3.3045 2.2045 3.1590 4.7278 2.6800 1.7843 3.0608 1.7423 2.9398 0.7201 1.1256 3.6247 3.2163 2.9447 1.9907 1.8397 1.2852 1.2243 1.5915 0.8890 1.7971 5.6974 0.9506 3.0713 1.5411 1.5585 1.4077 0.4178 8.5760 2.5199 2.6150 7.2871 1.1467 2.6243 2.9502 2.3981 13.5088 3.5061 4.4059 2.4937 1.6532 3.8744 6.7921 1.0379 1.3621 18.8618 7.1251 0.3001 3.8952 10.3036 9.1267 3.4489 1.6837 5.2357 3.0959 6.0936 1.5990 2.8097 2.8963 2.1599 3.2139 2.2837 1.5524 1.8332 1.5269 17.5583 15.0384 11.4013 19.2451 3.7984 6.1012 4.9537 8.5626 7.3962 5.2337 15.9507 6.5765 14.8109 1.7613 3.9272 4.2851 3.6984 10.2376 4.6314 13.2528 8.3769 11.5602 5.1910 11.1403 7.5480 10.0009 5.6584 15.7099 2.8109 10.4382 1.5348 25.2327 23.8034 2.9177 9.2762 3.4569 10.6395 9.3532 8.8907 4.6361 7.4450 13.1594 23.8535 16.2736 19.3289 16.2754 4.9521 12.7415 2.2181 16.1464 5.4484 5.9747 3.7748 122.7124 239.1537 6.1804 38.5295 35.6730 28.4105 50.7276 23.9835 86.5441 64.0152 44.9522 76.4729 13.8855 89.1896 90.8082 61.9953 68.8217 79.0695 43.1132 67.6217 82.6111 36.0107 33.7196 62.2704 81.0387 81.3167 203.7547 104.6691 68.1557 49.7790 82.6967 79.4968 116.3804 8.7188 63.5225
0.7387 0.6789 0.7452 0.7490 0.7308 0.6617 0.7499 0.5956 0.7490 0.7457 0.7075 0.6775 0.7486 0.7424 0.7330 0.7359 0.6673 0.6758 0.5546 0.1984 0.7436 0.3256 0.3277 0.4578 0.7393 0.7303 0.7383 0.0947 0.2187 0.0802 0.1751 0.6978 0.6963 0.3773 0.4829 0.7432 0.7118 0.7372 0.5484 0.3862 0.6148 0.7060 0.6927 0.7376 0.6057 0.7500 0.1689 0.3116 0.5105 0.7132 0.1784 0.0538 0.6844 0.7390 0.1905 0.0760 0.7338 0.0852 0.6783 0.7491 0.7393 0.7093 0.7489 0.7164 0.4692 0.2073 0.3898 0.7253 0.6419 0.7107 0.6768 0.7484 0.5646 0.7484 0.6371 0.0411 0.7494 0.0792 0.3554 0.2410 0.2051 0.1229 0.3595 0.5467 0.7164 0.5473 0.2848 0.7387 0.7253 0.7112 0.5362 0.7499 0.2871 0.7500 0.6793 0.7315 0.6704 0.7341 0.2382 0.6399 0.2850 0.2477 0.7164 0.3079 0.3078 0.2607 0.6131 0.2110 0.3754 0.3938 0.7356 0.6203 0.5270 0.6149 0.7495 0.2949 0.7141 0.5493 0.6481 0.2708 0.7493 0.4084 0.4933 0.6648 0.5946 0.7226 0.7391 0.2506 0.2350 0.7497 0.3328 0.6146 0.5127 0.0679 0.5146 0.2203 0.0783 0.3239 0.5382 0.0664 0.0714 0.0380 0.1362 0.1269 0.3192 0.3985 0.3554 0.4251 0.6849 0.5089 0.7402 0.4452 0.4673 0.1394 0.4804 0.4290 0.5667 0.3858 0.2349 0.1639 0.2068 0.2929
0.8497 0.8088 0.8540 0.8565 0.8445 0.7964 0.8571 0.7465 0.8565 0.8543 0.8287 0.8078 0.8562 0.8522 0.8460 0.8479 0.8005 0.8065 0.7135 0.3311 0.8530 0.4913 0.4937 0.6280 0.8501 0.8442 0.8494 0.1730 0.3590 0.1485 0.2980 0.8220 0.8210 0.5479 0.6513 0.8527 0.8316 0.8488 0.7083 0.5572 0.7615 0.8277 0.8184 0.8490 0.7545 0.8571 0.2890 0.4751 0.6760 0.8326 0.3028 0.1021 0.8126 0.8499 0.3201 0.1413 0.8465 0.1569 0.8083 0.8565 0.8501 0.8299 0.8565 0.8348 0.6387 0.3434 0.5610 0.8408 0.7819 0.8309 0.8072 0.8561 0.7217 0.8561 0.7783 0.0790 0.8567 0.1467 0.5244 0.3884 0.3405 0.2190 0.5289 0.7069 0.8348 0.7074 0.4434 0.8497 0.8408 0.8312 0.6981 0.8571 0.4461 0.8571 0.8090 0.8449 0.8027 0.8467 0.3847 0.7804 0.4435 0.3970 0.8347 0.4709 0.4707 0.4136 0.7602 0.3485 0.5458 0.5650 0.8476 0.7657 0.6903 0.7615 0.8568 0.4555 0.8332 0.7091 0.7864 0.4262 0.8567 0.5799 0.6607 0.7986 0.7458 0.8389 0.8500 0.4007 0.3806 0.8569 0.4994 0.7613 0.6779 0.1272 0.6795 0.3611 0.1453 0.4893 0.6998 0.1246 0.1333 0.0732 0.2397 0.2252 0.4839 0.5699 0.5244 0.5966 0.8130 0.6745 0.8507 0.6161 0.6370 0.2447 0.6490 0.6005 0.7234 0.5568 0.3804 0.2816 0.3427 0.4530
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56
6 6 6 6 6 6 6 6 6 6 6 8 6 7 1 6 6 6 6 6 6 6 9 6 6 6 6 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
9073.5337 17671.0654 23691.2110
0.99993 -0.00936 -0.00779 0.00928 0.99991 -0.01002 0.00788 0.00995 0.99992
1
0.00955 0.00490 0.00366
0.19890 0.10213 0.07618
12.03 25.49 34.30 37.47 44.57 66.41 85.92 93.15 106.92 113.47 140.53 147.09 159.43 171.96 188.54 238.21 274.81 281.01 325.47 360.64 398.11 432.38 467.54 488.95 501.56 519.23 529.55 536.26 549.15 586.74 615.83 620.16 631.10 668.44 720.16 778.74 782.89 802.48 839.11 863.19 899.15 941.74 946.91 998.04 1007.81 1050.45 1138.45 1144.20 1154.47 1174.04 1189.21 1230.13 1251.10 1268.86 1310.42 1330.65 1344.56 1350.53 1384.46 1394.39 1396.39 1401.95 1422.58 1429.26 1454.34 1468.59 1481.44 1491.52 1498.76 1504.53 1544.96 1554.28 1570.70 1572.81 1579.55 1590.54 1592.73 1601.63 1605.05 1633.65 1635.05 1636.01 1643.92 1668.25 1676.22 1725.04 1735.41 1749.12 1755.60 1773.31 1840.05 1867.59 1885.46 1901.62 1907.54 1925.16 1937.75 1945.36 1950.14 1959.24 1984.59 2002.73 2018.98 2049.77 2055.74 2063.75 2075.09 2089.35 2105.40 2150.73 2174.65 2191.11 2193.22 2214.37 2233.65 2246.59 2270.93 2282.55 2295.04 2298.16 2331.78 2335.80 2340.75 2348.38 2349.42 2378.34 2408.65 2428.00 2497.30 2576.42 2608.69 2614.17 2620.48 2700.29 2700.76 4544.21 4649.49 4684.74 4715.58 4725.51 4733.27 4757.91 4784.00 4791.02 4828.43 4829.62 4839.33 4854.45 4856.81 4870.21 4877.73 4897.86 4904.41 4911.57 4913.31 4942.42 4947.90 4977.52 4993.90 5024.26 5322.20 5881.19
0.502820
0.528954
0.529899
0.440851
-1302.224791
-1302.198656
-1302.197712
-1302.286760
2.986685D-04
MUNgauss
RevisionA2.1
retrievium
10-Feb-2021
DUDE C=CCC(CC=C)(c1ccc(o1)C[NH+](Cc2ccccc2F)Cc3ccco3)O C36167875
RHF
6-31G(d)
(6D,10F)
C1
396.197497
|X|Y|Z|
64.752093 93.855811 31.366997
57.552294
20
|36.858105|
|14.448067|36.858105|
|7.624648|12.657500|36.858105|
|5.242791|7.463240|12.375322|36.858105|
|3.875935|4.871862|7.473138|12.329973|36.858105|
|3.427060|4.262952|6.220491|7.441826|12.651272|36.858105|
|3.079331|3.631770|5.026661|5.224609|7.622108|14.451055|36.858105|
|5.126230|6.367312|7.599100|12.593729|7.617147|4.925416|3.896032|36.858105|
|4.466587|5.229959|5.297662|7.292756|5.219398|3.828667|3.123458|14.179804|36.858105|
|3.975397|4.216502|4.205996|5.118703|4.178735|3.171500|2.720634|8.576072|13.271477|36.858105|
|4.145537|4.275724|4.509883|5.287414|4.540951|3.358304|2.942788|8.729496|8.576184|14.205072|36.858105|
|4.815647|5.287931|6.266328|7.776751|6.433204|4.332967|3.694594|14.126208|8.632028|8.626650|14.053411|73.516695|
|3.524365|3.443629|3.597894|3.906829|3.617718|2.838208|2.602199|5.327127|5.161511|7.386732|12.844630|13.901178|36.858105|
|2.837859|2.846012|3.079005|3.426925|3.430002|2.731084|2.547737|4.363557|4.189763|5.439787|7.607184|10.518883|12.543171|53.358707|
|2.691816|2.755187|2.978087|3.433867|3.450267|2.732466|2.510358|4.433020|4.452070|5.878784|7.426319|10.030263|9.291674|25.711271|0.500000|
|2.806227|2.862328|3.256317|3.618873|3.894653|3.089427|2.950155|4.318273|3.824953|4.430309|6.067214|10.514792|7.582608|17.110756|0.257646|36.858105|
|2.352739|2.438541|2.777586|3.140930|3.532783|2.908719|2.813590|3.572948|3.260891|3.627986|4.436063|7.799265|4.981721|10.324607|0.206278|12.656386|36.858105|
|2.277952|2.421051|2.786710|3.288277|3.826611|3.133623|2.969631|3.689785|3.405915|3.648467|4.206311|7.563391|4.259241|7.864194|0.179565|7.550039|13.665564|36.858105|
|1.968316|2.089650|2.375979|2.757307|3.206074|2.774918|2.678393|2.981698|2.813214|2.950911|3.247084|5.827145|3.282002|5.710776|0.128551|5.016981|7.885249|13.786967|36.858105|
|1.789074|1.870390|2.099014|2.356926|2.688011|2.394340|2.368086|2.523476|2.389372|2.529979|2.793639|4.965788|2.932013|5.091468|0.109751|4.437693|6.832749|7.951621|13.718264|36.858105|
|1.820574|1.874466|2.090887|2.296094|2.575685|2.286955|2.285057|2.478589|2.331395|2.515139|2.847724|5.014898|3.125904|5.580710|0.114532|5.007978|7.854905|6.862873|7.914388|13.766844|36.858105|
|2.059446|2.105872|2.358921|2.583590|2.874989|2.481763|2.462769|2.851590|2.645283|2.916061|3.441098|6.016683|3.942585|7.562584|0.147113|7.554397|13.769914|8.024798|6.942764|8.032129|13.831918|36.858105|
|2.041390|2.046155|2.258326|2.398962|2.602704|2.274091|2.278880|2.644004|2.455683|2.734269|3.256867|5.636833|3.912133|7.235355|0.130782|6.789485|8.168375|5.308862|4.672867|5.312684|8.166980|14.292088|97.533100|
|2.431390|2.387215|2.517365|2.706366|2.705807|2.258125|2.150441|3.273443|3.227627|4.051178|4.999116|7.285014|7.585048|17.126702|0.258401|7.581330|6.033422|4.565645|3.674006|3.534104|4.077193|5.423855|13.140546|36.858105|
|2.252064|2.208913|2.270757|2.451326|2.399465|2.026747|1.912042|2.975468|3.086917|3.951850|4.439984|6.269762|6.062688|10.374198|0.207142|4.999545|4.435421|3.775816|3.207423|3.078759|3.392097|4.093317|9.495229|12.830109|36.858105|
|1.981232|1.965367|2.020604|2.199507|2.175165|1.864796|1.760854|2.616642|2.752762|3.404268|3.614613|5.293258|4.415896|7.394074|0.163002|4.046854|3.950225|3.552947|3.173495|3.089695|3.328611|3.781516|8.486233|7.379107|14.192260|36.858105|
|1.909730|1.880875|1.893727|2.042869|1.980768|1.714910|1.613226|2.422174|2.608994|3.217286|3.263344|4.771296|3.827497|5.714903|0.124266|3.230835|3.091094|2.872225|2.609364|2.526143|2.663171|2.948623|6.661529|5.158232|8.575678|13.257281|36.858105|
|2.101148|2.037559|2.019635|2.150997|2.043711|1.760381|1.651241|2.583790|2.800342|3.544140|3.605465|5.138619|4.351768|5.988810|0.124793|3.289413|2.987345|2.736538|2.432380|2.331850|2.473344|2.798319|6.436707|5.342898|8.779834|8.608444|14.221158|36.858105|
|2.360498|2.273289|2.272565|2.412435|2.291388|1.944692|1.825765|2.948898|3.129833|4.086331|4.435015|6.120074|5.971623|8.131180|0.159008|4.116203|3.534683|3.112105|2.674859|2.549602|2.756674|3.246202|7.595501|7.838271|14.101647|8.622169|8.618006|14.163429|73.516695|
|4.588311|6.591444|8.071542|13.577020|7.855257|6.433555|4.517521|8.077923|6.644109|4.484065|4.206879|9.392124|3.210678|3.903125|0.081597|2.940231|2.655539|2.836130|2.466171|2.119174|2.036922|2.236917|4.670206|2.343506|2.188488|2.006492|1.896289|1.985417|3.863926|73.516695|
|17.682607|9.075758|6.905656|4.820372|3.799792|3.343930|3.098175|4.819613|4.084671|3.835234|4.246951|8.838152|3.780634|4.110034|0.077707|3.026242|2.486537|2.356424|2.022694|1.852935|1.909810|2.184744|4.938107|2.595475|2.357337|2.047215|1.955548|2.159157|4.379627|7.115877|0.500000|
|17.718036|9.104013|5.473375|4.217961|3.235388|2.919937|2.647193|4.251117|3.989849|3.638017|3.655000|7.087367|3.182122|3.510201|0.068434|2.499863|2.125295|2.060964|1.801924|1.649230|1.678005|1.883028|4.218960|2.260990|2.136958|1.893981|1.853555|2.051781|4.042878|7.013869|0.289254|0.500000|
|9.182850|17.697332|8.657844|6.671326|4.431018|4.005400|3.356830|5.700207|5.142397|3.998691|3.821993|7.990486|3.074034|3.523405|0.070925|2.570882|2.242233|2.262945|1.979946|1.769119|1.755702|1.947357|4.230093|2.195802|2.070235|1.868554|1.806177|1.947221|3.798401|12.795873|0.173631|0.219145|0.500000|
|6.028438|8.950238|17.570767|8.972693|6.963485|7.144898|5.840855|5.570784|4.241615|3.442555|3.625222|8.426552|3.014478|3.640169|0.072309|2.866633|2.524733|2.559810|2.232214|1.985786|1.965979|2.182489|4.695470|2.236215|2.027907|1.829040|1.717941|1.815330|3.588679|13.175446|0.153305|0.130133|0.206506|0.500000|
|7.260088|8.914442|17.561231|8.854917|6.956651|5.703309|5.048516|6.842787|4.760222|4.099722|4.723906|12.074454|3.928143|4.554169|0.087435|3.641408|3.015939|2.939698|2.474328|2.204861|2.231710|2.559050|5.578664|2.721487|2.396043|2.102828|1.949962|2.085968|4.238080|10.274044|0.217469|0.143138|0.171994|0.302868|0.500000|
|3.824975|4.531696|6.782611|8.810630|17.566939|8.928682|7.271554|6.996371|4.787824|4.152839|4.863384|12.773545|4.023804|5.277569|0.105301|4.685081|4.120212|4.312859|3.492778|2.942117|2.873421|3.290716|6.707563|3.003437|2.581273|2.305832|2.068173|2.136365|4.328875|10.115116|0.109208|0.088025|0.109959|0.168950|0.206761|0.500000|
|3.333987|4.065455|5.488026|8.894847|17.454146|8.947701|6.043366|7.124857|5.379325|4.310653|4.520158|10.584546|3.579743|4.784610|0.101794|3.947207|3.740660|4.301617|3.608458|2.920569|2.720855|2.995437|5.942336|2.755657|2.470687|2.271498|2.058482|2.096379|4.143026|12.674545|0.090170|0.079824|0.107104|0.142316|0.142049|0.302973|0.500000|
|3.267662|4.125702|5.590225|6.670562|8.642411|17.689222|9.194707|4.487234|3.681376|2.991142|3.051232|6.733354|2.569188|3.345930|0.069075|2.699742|2.567517|2.786289|2.517312|2.182459|2.070373|2.217849|4.586853|2.061589|1.884813|1.751221|1.628439|1.669970|3.241129|12.462452|0.086100|0.078969|0.113468|0.185026|0.133683|0.172019|0.205315|0.500000|
|3.039501|3.464905|4.745772|4.800529|6.899058|9.073430|17.688261|3.807029|3.031106|2.722551|3.033482|6.798050|2.748699|3.709058|0.073445|3.260131|3.094756|3.194332|2.851302|2.545547|2.492652|2.716679|5.680792|2.298314|2.007478|1.835202|1.665641|1.704810|3.381573|7.025229|0.087518|0.072278|0.086795|0.144266|0.143022|0.217639|0.153702|0.173708|0.500000|
|2.765492|3.214268|4.184009|4.210609|5.473260|9.109529|17.723599|3.252051|2.709292|2.379562|2.532112|5.461956|2.270861|3.033550|0.061162|2.539456|2.455433|2.587730|2.393321|2.150273|2.071647|2.197553|4.609845|1.920239|1.726396|1.603522|1.479531|1.510824|2.942876|6.927795|0.076768|0.067337|0.084394|0.138119|0.114720|0.143313|0.130316|0.219674|0.289386|0.500000|
|4.116340|4.908763|4.750008|6.334503|4.615218|3.608083|2.928784|8.828795|17.830192|8.468162|5.849518|10.459494|4.051459|4.681214|0.102159|3.174849|2.813799|2.983155|2.549552|2.181305|2.107428|2.340334|4.893693|2.775745|2.718064|2.487803|2.403973|2.559107|4.934338|12.391970|0.101317|0.105937|0.145556|0.110948|0.114180|0.113251|0.134306|0.100580|0.077308|0.072003|0.500000|
|3.442230|3.552877|3.444935|4.021926|3.409076|2.710041|2.366171|5.844119|8.463258|17.779897|8.824935|10.441433|6.394431|6.768850|0.153131|3.890478|3.300901|3.314093|2.756777|2.398768|2.386311|2.729200|5.803829|3.981696|4.170828|3.662882|3.598459|4.030929|7.985080|6.619346|0.092151|0.090891|0.096011|0.080980|0.093305|0.093913|0.098636|0.072082|0.065705|0.058477|0.193819|0.500000|
|3.764027|3.555460|3.724244|3.817008|3.553639|2.839868|2.657519|4.896344|4.459660|5.672406|8.915562|12.892894|17.615950|12.364890|0.182385|7.283449|4.656304|3.859844|3.032763|2.774653|3.018447|3.834166|8.953256|6.695075|5.101987|3.801101|3.338884|3.798510|9.083283|5.483340|0.117517|0.093173|0.085876|0.086582|0.117893|0.112625|0.094267|0.070675|0.079217|0.064400|0.099689|0.136743|0.500000|
|3.273832|3.139165|3.147965|3.366357|3.072582|2.486036|2.286260|4.469641|4.668716|6.907125|9.053676|10.271082|17.692387|12.347409|0.215091|5.599179|4.143853|3.633084|2.925914|2.662417|2.833768|3.467247|7.875264|7.465993|7.096328|4.939859|4.478704|5.487173|14.474239|5.136875|0.096104|0.084889|0.079512|0.074409|0.093205|0.092075|0.085135|0.063722|0.066324|0.056316|0.106158|0.190967|0.301074|0.500000|
|3.189656|3.329326|3.946174|4.511110|4.968853|3.718457|3.482825|5.445108|4.482883|4.970772|7.140942|14.347753|7.517841|12.398895|0.214325|17.690516|8.925879|7.092457|4.723958|3.996150|4.235868|5.723508|11.454628|5.611788|4.160886|3.461095|2.889626|2.981232|6.478683|6.194425|0.095453|0.077115|0.081828|0.094581|0.124562|0.175722|0.137454|0.088069|0.107521|0.081048|0.100520|0.114672|0.203536|0.148065|0.500000|
|2.766896|2.755016|3.101456|3.280742|3.491133|2.871546|2.815713|3.776324|3.334728|3.803800|5.095673|9.018172|6.674635|12.383196|0.182397|17.650850|8.826409|5.609503|4.188253|3.971030|4.720587|7.128160|17.497329|7.297292|4.682958|3.746860|3.040753|3.142012|7.039574|4.763617|0.084788|0.068611|0.068105|0.076501|0.098528|0.117076|0.095115|0.069725|0.087752|0.067993|0.078218|0.094414|0.206935|0.143689|0.301942|0.500000|
|2.486330|2.695454|3.144790|3.892870|4.594135|3.580125|3.265586|4.461951|4.086290|4.275260|4.863645|8.957588|4.538605|7.829339|0.186570|7.004890|8.904867|17.691995|8.942658|5.652635|4.945102|5.680929|9.600718|4.259703|3.633965|3.387445|2.817651|2.728579|5.500751|5.917166|0.070578|0.062050|0.070224|0.079393|0.090685|0.141195|0.151213|0.088237|0.095682|0.077822|0.098055|0.104857|0.111348|0.105944|0.210726|0.142196|0.500000|
|1.896523|2.034718|2.310914|2.716160|3.175891|2.792858|2.668646|2.891320|2.760809|2.826936|3.011768|5.445197|2.944405|4.882226|0.111197|4.092540|5.625087|8.931909|17.743509|8.900333|5.637778|4.990230|8.322266|3.143721|2.846893|2.859024|2.418566|2.254254|4.326462|4.420582|0.053534|0.048404|0.054176|0.060887|0.065727|0.093091|0.101832|0.071472|0.077308|0.066822|0.070801|0.073722|0.075333|0.073876|0.111873|0.096489|0.215850|0.500000|
|1.633843|1.708437|1.903854|2.123597|2.409343|2.195309|2.183599|2.242761|2.142328|2.243748|2.429787|4.324877|2.523202|4.225550|0.090979|3.549631|4.932545|5.653606|8.906770|17.736361|8.949448|5.692452|9.618857|2.990936|2.691454|2.753178|2.304583|2.117094|4.038716|3.451696|0.046782|0.042096|0.045216|0.050526|0.055117|0.072024|0.072623|0.056259|0.064596|0.055885|0.055120|0.059646|0.066668|0.064676|0.090924|0.090450|0.124297|0.214566|0.500000|
|1.680550|1.717205|1.896699|2.049292|2.272683|2.055222|2.073267|2.191631|2.072792|2.230031|2.500301|4.394044|2.759414|4.758467|0.096187|4.101989|5.628564|4.949699|5.616969|8.840183|17.749069|8.974696|16.752354|3.633770|3.095847|3.076248|2.501890|2.319073|4.539900|3.261552|0.049051|0.043299|0.044776|0.049863|0.056215|0.069866|0.065914|0.052055|0.062723|0.052847|0.052513|0.059320|0.075101|0.070764|0.097902|0.112746|0.107442|0.123566|0.213184|0.500000|
|2.204012|2.186114|2.336732|2.519897|2.591480|2.194199|2.115103|2.957344|2.881029|3.460971|4.149607|6.424065|5.595946|12.341965|0.214119|7.446976|7.037784|5.011679|4.130175|4.152127|5.077813|7.073515|17.765658|17.706800|9.055885|6.910518|4.665306|4.477402|10.280279|3.904489|0.065185|0.056887|0.056126|0.058529|0.070097|0.080213|0.073909|0.055545|0.063180|0.052676|0.069891|0.093900|0.143991|0.147334|0.147184|0.202438|0.121780|0.095196|0.095829|0.125038|0.500000|
|2.510754|2.413510|2.522017|2.630480|2.603778|2.197481|2.114390|3.133544|3.039004|3.745481|4.681346|7.025204|7.289785|12.373682|0.182499|6.677789|5.065371|3.865836|3.179650|3.110289|3.624788|4.755566|12.485846|17.617525|8.911113|5.676543|4.455931|4.896537|12.869544|4.027374|0.075818|0.064943|0.061042|0.062196|0.076867|0.080820|0.072048|0.055609|0.063163|0.052594|0.072808|0.101260|0.207953|0.202026|0.144288|0.207371|0.101305|0.076542|0.074338|0.092421|0.301869|0.500000|
|1.853291|1.856164|1.931583|2.115798|2.133481|1.842132|1.748602|2.475313|2.573393|3.086937|3.277741|4.962118|3.869512|6.737364|0.151763|3.968553|4.161604|3.797862|3.506565|3.490223|3.754347|4.127601|9.011133|6.385335|8.816736|17.785500|8.458131|5.858470|10.440102|3.442336|0.053120|0.049023|0.049138|0.048990|0.055782|0.062874|0.062437|0.048029|0.050707|0.044334|0.065054|0.090373|0.094213|0.113837|0.093579|0.101256|0.097678|0.087089|0.086563|0.096493|0.191095|0.136957|0.500000|
|1.746702|1.727440|1.734990|1.870982|1.819115|1.592826|1.500479|2.185695|2.362687|2.835975|2.818207|4.217963|3.179085|4.691573|0.102663|2.778946|2.723021|2.589478|2.412864|2.351055|2.443416|2.630998|5.895163|4.047001|5.845699|8.454843|17.814351|8.825967|10.444117|3.128809|0.049360|0.047355|0.046462|0.044084|0.049277|0.052319|0.052694|0.042303|0.042828|0.038469|0.061532|0.088121|0.078326|0.100567|0.070105|0.072840|0.070655|0.063045|0.060587|0.064436|0.105978|0.099533|0.193515|0.500000|
|2.088190|2.006336|1.955439|2.059194|1.931106|1.676508|1.571350|2.456385|2.685789|3.352452|3.329075|4.801681|3.880508|5.054908|0.104161|2.879247|2.602341|2.412086|2.160400|2.069507|2.179530|2.441001|5.628772|4.274073|6.035612|5.819621|8.616285|17.838349|16.500131|3.413229|0.059291|0.057410|0.053569|0.048909|0.055781|0.055631|0.054666|0.044454|0.044843|0.040120|0.069117|0.107232|0.096427|0.135895|0.074198|0.077229|0.067493|0.056228|0.052675|0.057150|0.101217|0.114235|0.123169|0.195122|0.500000|
|3.785057|5.007301|5.941726|9.766881|7.540790|6.162446|4.321859|7.256456|6.524347|4.434867|4.063992|8.735100|3.115912|3.892581|0.083079|2.927891|2.710482|2.975158|2.608116|2.209678|2.091012|2.273340|4.680329|2.335270|2.196384|2.037793|1.921190|1.988844|3.840007|35.699581|0.094314|0.092982|0.149884|0.155717|0.130844|0.150194|0.223058|0.191912|0.104821|0.104424|0.198470|0.103831|0.081544|0.078217|0.095641|0.073024|0.098630|0.074235|0.056382|0.052069|0.061244|0.061863|0.055018|0.049744|0.053159|0.500000|
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