Version2.1
2021-01-12T18:31:32Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
22-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1ccc(c(c1)C(=O)Oc2ccc(cc2)c3ccc(cc3)OC(=O)c4ccccc4F)F C02023233
RHF
6-31G(d)
(6D,7F)
c1ccc(c(c1)C(=O)Oc2ccc(cc2)c3ccc(cc3)OC(=O)c4ccccc4F)F
C01[X(C26H16F2O4)]
138
C1
512
O=C(c1ccccc1F)Oc1ccc(cc1)c1ccc(cc1)OC(=O)c1ccccc1F
O=C(c1ccccc1F)Oc1ccc(cc1)c1ccc(cc1)OC(=O)c1ccccc1F
Fc1ccccc1C(=O)Oc2ccc(cc2)c3ccc(OC(=O)c4ccccc4F)cc3
InChIKey=JUQVHBOHLQXLKD-UHFFFAOYSA-N
InChI=1S/C26H16F2O4/c27-23-7-3-1-5-21(23)25(29)31-19-13-9-17(10-14-19)18-11-15-20(16-12-18)32-26(30)22-6-2-4-8-24(22)28/h1-16H
InChI=1/C26H16F2O4/c27-23-7-3-1-5-21(23)25(29)31-19-13-9-17(10-14-19)18-11-15-20(16-12-18)32-26(30)22-6-2-4-8-24(22)28/h1-16H
c1ccc(c(c1)C(=O)Oc2ccc(cc2)c3ccc(cc3)OC(=O)c4ccccc4F)F
C01[X(C26H16F2O4)]
138
C01
512
O=C(c1ccccc1F)Oc1ccc(cc1)c1ccc(cc1)OC(=O)c1ccccc1F
O=C([C]1[CH][CH][CH][CH][C]1F)O[C]1[CH][CH][C]([CH][CH]1)[C]1[CH][CH][C]([CH][CH]1)OC(=O)[C]1[CH][CH][CH][CH][C]1F
F[C]1[CH][CH][CH][CH][C]1C(=O)O[C]2[CH][CH][C]([CH][CH]2)[C]3[CH][CH][C]([CH][CH]3)OC(=O)[C]4[CH][CH][CH][CH][C]4F
InChIKey=JUQVHBOHLQXLKD-UHFFFAOYSA-N
InChI=1S/C26H16F2O4/c27-23-7-3-1-5-21(23)25(29)31-19-13-9-17(10-14-19)18-11-15-20(16-12-18)32-26(30)22-6-2-4-8-24(22)28/h1-16H
InChI=1/C26H16F2O4/c27-23-7-3-1-5-21(23)25(29)31-19-13-9-17(10-14-19)18-11-15-20(16-12-18)32-26(30)22-6-2-4-8-24(22)28/h1-16H
2685.3769707812
-1492.2570515
1-A
32693.9188
111
401
512
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.08866 0.08874 0.11365 0.13338 0.13596 0.13749 0.13758 0.17756 0.23008 0.23017 0.23773 0.23811 0.24548 0.24555 0.27705 0.28624 0.28668 0.29528 0.30142 0.30795 0.31073 0.31839 0.31942 0.32823 0.32873 0.34397 0.36425 0.36606 0.37222 0.37426 0.38286 0.38454 0.38638 0.38649 0.41167 0.41344 0.43927 0.44054 0.44370 0.44652 0.48529 0.49163 0.49871 0.50668 0.50880 0.51114 0.51756 0.52161 0.52679 0.55342 0.55545 0.56720 0.56927 0.57341 0.57972 0.59822 0.60207 0.66753 0.68253 0.68255 0.70998 0.71759 0.71782 0.71902 0.72395 0.72558 0.72654 0.73592 0.74217 0.74388 0.74737 0.74876 0.76240 0.76841 0.77124 0.77520 0.78357 0.79391 0.79702 0.80506 0.80647 0.80810 0.80815 0.80972 0.81211 0.81437 0.81773 0.82105 0.82208 0.82350 0.82569 0.82910 0.82993 0.83026 0.83550 0.84747 0.85992 0.86485 0.87166 0.87264 0.88291 0.88810 0.88831 0.89465 0.90605 0.91810 0.92461 0.93056 0.94265 0.95267 0.96639 0.96934 0.97576 0.98770 0.98981 1.01106 1.02688 1.03439 1.03499 1.04151 1.04382 1.05090 1.05627 1.07588 1.08737 1.08984 1.09267 1.09329 1.10575 1.10617 1.10809 1.11025 1.11358 1.12070 1.12818 1.12977 1.13780 1.14280 1.14874 1.15542 1.15919 1.16532 1.16579 1.18105 1.18663 1.18728 1.20523 1.21207 1.23836 1.24257 1.24656 1.24671 1.24947 1.25011 1.25533 1.27010 1.27552 1.28744 1.29044 1.29857 1.30072 1.31848 1.32263 1.34130 1.34176 1.37276 1.38494 1.39116 1.40423 1.41624 1.41982 1.42222 1.43572 1.43579 1.44749 1.45359 1.46679 1.48101 1.48538 1.49254 1.51011 1.51338 1.51577 1.52676 1.53782 1.54098 1.54992 1.55441 1.56619 1.59528 1.59825 1.60753 1.61190 1.62169 1.63124 1.66556 1.67205 1.68209 1.68613 1.68620 1.69131 1.69421 1.70644 1.70734 1.71422 1.72430 1.72659 1.73338 1.74156 1.74672 1.74953 1.75829 1.75834 1.76020 1.76592 1.78118 1.78316 1.78913 1.79115 1.83400 1.83621 1.91524 1.91557 1.92651 1.94300 1.96303 1.99055 2.01936 2.02488 2.03015 2.03043 2.05828 2.06900 2.07106 2.07758 2.07811 2.09195 2.09400 2.09463 2.10270 2.11012 2.11277 2.12244 2.12912 2.13533 2.14317 2.15815 2.16401 2.17174 2.17221 2.20266 2.20432 2.24310 2.24541 2.24867 2.24941 2.25484 2.25674 2.27487 2.27753 2.28118 2.28200 2.28665 2.28926 2.31019 2.31066 2.31586 2.32077 2.32258 2.33277 2.36187 2.36611 2.38052 2.38095 2.40075 2.40868 2.42219 2.43567 2.44099 2.44148 2.44556 2.45514 2.45609 2.46237 2.47630 2.47825 2.48378 2.49224 2.52938 2.52954 2.55097 2.55235 2.55458 2.58730 2.58977 2.60188 2.60514 2.62772 2.63078 2.63086 2.63715 2.64351 2.64417 2.64449 2.65337 2.66735 2.67717 2.68883 2.72313 2.76449 2.76783 2.78003 2.78290 2.80206 2.82828 2.84300 2.86454 2.90027 2.90160 2.92085 2.93583 2.94741 2.94991 2.95469 2.95545 2.97707 2.98159 2.98417 2.99834 3.01228 3.02882 3.03912 3.05146 3.05247 3.05784 3.07332 3.08968 3.09907 3.10384 3.11393 3.11530 3.11910 3.14302 3.18255 3.18900 3.18975 3.20897 3.21051 3.26614 3.27001 3.27092 3.31811 3.35347 3.38488 3.38711 3.42304 3.43406 3.47731 3.49037 3.49092 3.55696 3.56204 3.60773 3.69823 3.70421 3.80261 3.83576 3.83776 3.89196 4.45087 4.45160 4.50836 4.50853 4.51423 4.51431 4.53686 4.53969 4.54217 4.54833 4.57192 4.57227 4.58465 4.60977 4.73337 4.73353 4.74186 4.74808 4.77128 4.77450 4.78635 4.84035 4.90387 4.95820 5.01267 5.04253 5.15423 5.15463 5.18307 5.25645 6.05440 6.05512
10.70841
0.0002 -0.0005 -3.0142
3.0142
|XX|YY|ZZ|XY|XZ|YZ|
-106.3749 -187.1927 -174.2146 38.0855 -0.0048 0.0029
|XX|YY|ZZ|XY|XZ|YZ|
49.5525 -31.2653 -18.2872 38.0855 -0.0048 0.0029
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
0.0237 -0.0049 15.0296 0.0038 -0.0225 -98.5109 -0.0030 0.0040 -11.0286 11.1556
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-29353.6801 -1069.1617 -838.8596 1583.5312 -0.1682 -63.0289 0.0013 0.0235 0.0000 -7120.0568 -7298.3607 -319.6653 -0.0458 0.0011 -49.8447
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430.10167
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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|
3.6971 6.2011 14.3851 16.6187 23.3774 23.4294 36.6927 37.8474 65.7643 92.1275 102.6435 117.5207 147.7190 149.0828 190.9279 198.0796 251.9479 278.9979 279.9368 284.8129 316.2235 359.1530 403.5019 429.9124 433.6673 440.1969 462.9924 469.0957 470.2570 483.0019 497.3549 502.5474 510.2266 532.5392 584.7397 585.4002 588.0621 606.2746 609.5587 624.8207 644.0547 696.9203 704.2700 714.2094 728.9691 763.4047 764.9918 765.0410 795.4567 816.9808 854.8256 854.8945 875.3078 885.0352 885.1313 889.2363 899.4465 920.7246 932.5646 937.5666 940.1664 942.0165 985.0499 985.0560 997.8633 1011.1050 1083.5560 1090.4124 1095.8471 1098.5176 1100.8886 1100.9038 1102.3153 1117.3399 1126.1082 1126.1098 1128.5001 1140.0695 1140.2680 1177.0105 1178.0094 1188.9963 1192.9159 1219.3865 1219.4223 1247.2390 1247.3353 1258.1071 1288.8839 1292.5997 1296.5955 1329.6810 1329.8920 1361.7908 1366.7034 1389.9581 1389.9640 1405.5517 1407.7115 1415.3925 1426.0180 1427.3938 1444.4085 1451.9339 1545.9711 1581.3957 1620.4214 1620.4270 1668.9875 1670.2105 1678.2875 1706.4687 1769.0484 1783.3568 1783.5283 1788.1456 1813.5631 1814.3669 1817.3146 1823.1411 2029.1705 2029.2894 3372.2724 3373.7400 3373.7405 3374.1112 3376.0112 3377.9458 3391.2540 3391.2601 3393.5962 3394.5782 3395.7187 3397.1544 3405.7045 3405.7121 3429.5805 3429.5928
8.1835 4.3040 6.8218 6.6336 9.9585 10.0833 7.2202 8.0558 3.7253 7.5915 6.5244 7.5031 5.2356 5.4264 7.0509 6.9144 8.8658 7.3090 5.8886 7.5527 8.1367 8.1246 7.6890 8.8296 12.0349 7.7353 2.9846 4.1753 3.4499 3.8116 4.0533 5.3029 5.0899 6.0333 3.4081 3.3991 3.4986 7.3468 6.6778 2.6998 7.7744 6.7515 6.9102 6.6035 6.1508 5.5862 4.3555 4.4060 4.0042 3.8159 1.7512 1.7484 6.0070 2.5546 2.5858 5.9100 2.3105 3.2012 5.2857 3.8184 1.2585 1.3754 1.4794 1.4795 3.2307 2.9456 1.4379 1.4411 1.3756 1.3466 1.3620 1.3615 5.9660 2.7570 1.3283 1.3283 2.3959 2.3822 2.3336 4.0256 3.7587 1.9026 1.9239 2.3972 2.3993 1.6974 1.7040 3.5910 2.7017 1.2162 1.1705 1.6514 1.6473 3.9321 3.8615 2.2805 2.2721 3.6170 5.1101 4.0028 2.2212 2.5319 1.2893 1.3043 2.5674 2.9769 2.2901 2.2903 2.6299 2.7324 2.4270 2.8683 6.3629 6.3624 6.3651 7.0738 5.8729 6.0169 5.8232 5.7759 13.0045 13.0088 1.0900 1.0889 1.0889 1.0902 1.0896 1.0899 1.0942 1.0942 1.0962 1.0961 1.0963 1.0966 1.0965 1.0965 1.0940 1.0940
0.0001 0.0001 0.0008 0.0011 0.0032 0.0033 0.0057 0.0068 0.0095 0.0380 0.0405 0.0611 0.0673 0.0711 0.1514 0.1598 0.3316 0.3352 0.2719 0.3610 0.4794 0.6175 0.7376 0.9615 1.3335 0.8831 0.3770 0.5413 0.4495 0.5239 0.5907 0.7891 0.7807 1.0081 0.6866 0.6863 0.7128 1.5911 1.4619 0.6210 1.9000 1.9320 2.0194 1.9846 1.9258 1.9181 1.5018 1.5194 1.4928 1.5006 0.7539 0.7529 2.7116 1.1789 1.1936 2.7534 1.1013 1.5989 2.7084 1.9776 0.6554 0.7191 0.8458 0.8458 1.8953 1.7743 0.9947 1.0096 0.9733 0.9574 0.9726 0.9722 4.2711 2.0280 0.9924 0.9924 1.7977 1.8243 1.7877 3.2858 3.0732 1.5847 1.6131 2.1001 2.1021 1.5558 1.5620 3.3489 2.6443 1.1973 1.1594 1.7202 1.7165 4.2963 4.2497 2.5959 2.5864 4.2101 5.9664 4.7246 2.6612 3.0394 1.5848 1.6201 3.6153 4.3862 3.5429 3.5433 4.3162 4.4909 4.0277 4.9213 11.7323 11.9219 11.9293 13.3262 11.3806 11.6701 11.3311 11.3113 31.5486 31.5628 7.3037 7.3023 7.3023 7.3128 7.3168 7.3271 7.4142 7.4143 7.4382 7.4419 7.4484 7.4561 7.4930 7.4930 7.5813 7.5813
2.4552 0.1406 0.8844 0.5613 0.6494 1.3871 0.3502 0.0035 0.0312 2.7040 0.4498 0.0339 0.0421 0.0855 0.0001 1.5395 4.1147 0.4167 0.2373 0.0755 7.1389 0.0138 5.2862 2.2226 13.9353 0.5544 0.2285 0.3203 0.1994 1.1794 0.5212 5.5905 13.0591 0.1803 12.7657 6.2411 18.5310 4.6660 1.8496 2.5409 4.7957 1.4536 0.4651 0.4540 52.9665 0.2103 3.2350 11.3351 1.7824 1.4402 43.6501 144.2906 22.1011 2.3870 2.3716 4.6375 38.5054 1.2596 1.6536 0.8067 0.1910 0.2271 4.0288 11.3085 76.7922 14.0108 7.1262 0.0087 2.0983 0.0051 0.8983 2.6126 64.1047 0.0137 0.1364 0.1494 4.0300 0.0163 10.1427 17.6842 246.1679 0.6915 5.9338 93.3752 12.1487 110.8139 0.2791 2.7520 4.4353 45.9887 0.3503 7.8433 2.5867 650.4393 13.4202 21.2905 5.8257 5.2496 1831.2196 31.4223 337.0740 0.3903 3.7387 0.1306 6.6906 0.6683 10.0602 34.3977 211.2558 35.2245 246.9860 0.6291 1.7954 112.2439 9.4796 1.3424 177.9466 2.0878 11.7802 1.4725 144.8264 643.3282 26.6260 7.0335 0.4785 24.1989 0.9951 1.7583 34.2804 4.7498 5.9022 23.6267 7.9026 2.2435 16.2500 0.2572 1.9535 1.9293
6.1987 8.9198 0.6125 0.5538 2.1905 1.3375 1.9631 0.1320 11.7611 1.5183 2.7516 1.4641 7.8453 2.9878 0.8855 0.5127 0.4613 2.5504 3.0588 3.0780 0.0462 0.7693 0.5509 4.4361 0.3200 3.9334 0.0107 3.5008 3.2871 0.0056 0.2471 0.0568 0.0359 2.1569 0.0693 0.4556 1.1412 11.3254 2.8607 0.4917 0.4146 12.5731 3.7740 5.5548 0.9897 7.8731 0.2634 0.7691 0.1553 8.8782 2.4454 1.3615 5.6146 0.2875 0.5235 4.3996 0.0428 76.1040 0.2628 43.3261 2.4469 3.6378 2.9508 2.5828 0.9277 22.7469 1.0203 6.6986 0.0791 1.7652 0.8113 0.3445 1.9753 0.4835 0.1143 0.1088 1.0047 51.4180 4.1262 2.4785 0.0888 3.4794 1.3350 4.4025 19.9918 0.6392 6.7165 0.2051 0.6860 2.6284 19.7468 0.1710 3.4679 1.6694 13.5366 3.7881 11.3639 49.6154 1.3168 312.9393 0.1278 22.6977 1.6167 3.2925 0.3302 0.6331 1.6616 0.2358 0.3258 25.7628 0.1769 37.1797 0.2252 3.1748 45.8760 2.2486 2.2456 309.3681 5.9685 503.7209 88.5705 7.0833 68.9987 22.1661 120.1213 71.3693 12.0333 25.6969 46.1212 209.2159 50.5597 51.2476 66.9350 318.7577 31.1035 334.2556 92.3729 93.7859
0.7498 0.7500 0.7500 0.7495 0.7493 0.7413 0.7500 0.3377 0.6217 0.7500 0.7487 0.2911 0.7500 0.7465 0.5060 0.7500 0.7500 0.6826 0.7500 0.7109 0.7500 0.7478 0.7500 0.5817 0.7500 0.6149 0.7500 0.6470 0.5027 0.7500 0.7396 0.7500 0.7500 0.3240 0.7500 0.7349 0.7500 0.5765 0.7500 0.1603 0.7500 0.7500 0.7297 0.1783 0.7500 0.1614 0.7500 0.3952 0.7500 0.1180 0.7500 0.7435 0.7500 0.7500 0.7497 0.7445 0.7500 0.1117 0.7500 0.1555 0.7500 0.6775 0.7500 0.7499 0.7500 0.1615 0.7500 0.6361 0.7500 0.2515 0.7495 0.6970 0.7500 0.4771 0.7424 0.7407 0.7500 0.0802 0.7498 0.4334 0.7500 0.7500 0.7087 0.7500 0.7230 0.7492 0.3273 0.7161 0.7500 0.7500 0.1002 0.7500 0.5483 0.7500 0.1222 0.3525 0.1198 0.2168 0.7500 0.2430 0.7499 0.2493 0.7500 0.7500 0.7332 0.7500 0.5192 0.7299 0.7500 0.3522 0.7500 0.3356 0.6332 0.7499 0.3970 0.7500 0.7499 0.4713 0.7500 0.3999 0.2357 0.7493 0.7500 0.7471 0.7272 0.7500 0.6831 0.7345 0.7496 0.3824 0.7500 0.1148 0.7500 0.0632 0.7497 0.1315 0.1803 0.1776
0.8570 0.8571 0.8571 0.8568 0.8567 0.8515 0.8571 0.5049 0.7667 0.8571 0.8563 0.4510 0.8571 0.8549 0.6720 0.8571 0.8571 0.8114 0.8571 0.8310 0.8571 0.8557 0.8571 0.7355 0.8571 0.7615 0.8571 0.7857 0.6691 0.8571 0.8503 0.8571 0.8571 0.4895 0.8571 0.8472 0.8571 0.7313 0.8571 0.2763 0.8571 0.8571 0.8438 0.3027 0.8571 0.2779 0.8571 0.5666 0.8571 0.2111 0.8571 0.8529 0.8571 0.8571 0.8569 0.8535 0.8571 0.2009 0.8571 0.2691 0.8571 0.8078 0.8571 0.8571 0.8571 0.2781 0.8571 0.7775 0.8571 0.4019 0.8568 0.8215 0.8571 0.6460 0.8521 0.8510 0.8571 0.1485 0.8570 0.6048 0.8571 0.8571 0.8295 0.8571 0.8392 0.8566 0.4931 0.8346 0.8571 0.8571 0.1822 0.8571 0.7083 0.8571 0.2178 0.5213 0.2140 0.3563 0.8571 0.3910 0.8571 0.3990 0.8571 0.8571 0.8461 0.8571 0.6835 0.8439 0.8571 0.5209 0.8571 0.5025 0.7754 0.8571 0.5683 0.8571 0.8571 0.6407 0.8571 0.5713 0.3815 0.8567 0.8571 0.8552 0.8420 0.8571 0.8117 0.8469 0.8569 0.5533 0.8571 0.2059 0.8571 0.1189 0.8569 0.2324 0.3056 0.3017
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
6 6 6 6 6 6 6 8 8 6 6 6 6 6 6 6 6 6 6 6 6 8 6 8 6 6 6 6 6 6 9 9 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 15.99491 15.99491 12.00000 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 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 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
2404.2296 60867.9828 61296.0247
0.99998 0.00640 -0.00000 -0.00640 0.99998 0.00004 0.00000 -0.00004 1.00000
1
0.03603 0.00142 0.00141
0.75065 0.02965 0.02944
5.32 8.92 20.70 23.91 33.63 33.71 52.79 54.45 94.62 132.55 147.68 169.09 212.53 214.50 274.70 284.99 362.50 401.42 402.77 409.78 454.98 516.74 580.55 618.55 623.95 633.35 666.14 674.92 676.59 694.93 715.58 723.05 734.10 766.21 841.31 842.26 846.09 872.29 877.02 898.98 926.65 1002.71 1013.29 1027.59 1048.82 1098.37 1100.65 1100.72 1144.48 1175.45 1229.90 1230.00 1259.37 1273.37 1273.51 1279.41 1294.10 1324.72 1341.75 1348.95 1352.69 1355.35 1417.27 1417.28 1435.70 1454.75 1559.00 1568.86 1576.68 1580.52 1583.93 1583.95 1585.99 1607.60 1620.22 1620.22 1623.66 1640.31 1640.59 1693.46 1694.89 1710.70 1716.34 1754.43 1754.48 1794.50 1794.64 1810.14 1854.42 1859.76 1865.51 1913.11 1913.42 1959.31 1966.38 1999.84 1999.85 2022.28 2025.38 2036.43 2051.72 2053.70 2078.18 2089.01 2224.31 2275.28 2331.42 2331.43 2401.30 2403.06 2414.68 2455.23 2545.27 2565.85 2566.10 2572.74 2609.31 2610.47 2614.71 2623.09 2919.52 2919.69 4851.95 4854.06 4854.06 4854.59 4857.33 4860.11 4879.26 4879.27 4882.63 4884.04 4885.68 4887.75 4900.05 4900.06 4934.40 4934.42
0.381936
0.406306
0.407251
0.317427
-1491.875116
-1491.850745
-1491.849801
-1491.939625
3.012712D-04
MUNgauss
RevisionA2.0
retrievium
12-Jan-2021
DUDE c1ccc(c(c1)C(=O)Oc2ccc(cc2)c3ccc(cc3)OC(=O)c4ccccc4F)F C02023233
RHF
6-31G(d)
(6D,10F)
C1
430.101666
|X|Y|Z|
26.168790 29.819018 176.408498
51.633571
28
|36.858105|
|13.731596|36.858105|
|7.929997|13.788020|36.858105|
|6.907638|7.993094|13.799044|36.858105|
|7.870207|6.825166|7.863666|13.699348|36.858105|
|13.801164|7.965489|6.885646|7.994542|13.646679|36.858105|
|5.027741|4.449193|5.028700|7.589234|12.780560|7.570943|36.858105|
|3.970034|3.761794|4.439210|6.539784|7.989355|5.266712|16.117779|73.516695|
|4.671841|3.865474|4.003615|5.239993|8.151709|7.061817|14.180399|15.244355|73.516695|
|3.494703|3.022500|3.146483|3.934048|5.231971|4.677208|8.106062|12.681273|24.506984|36.858105|
|3.046231|2.690917|2.804545|3.420670|4.283537|3.883010|6.033833|10.408348|14.169150|13.808118|36.858105|
|2.505627|2.255838|2.343255|2.772500|3.296690|3.049724|4.310141|7.815106|9.283394|7.992097|13.774485|36.858105|
|2.320585|2.098322|2.172949|2.543265|2.985124|2.786445|3.820403|6.954874|8.144283|6.858458|7.880073|13.677939|36.858105|
|2.512443|2.253428|2.329926|2.746476|3.275009|3.056338|4.243584|7.567131|9.298514|7.989989|6.886467|7.972517|13.689549|36.858105|
|3.059311|2.687364|2.782236|3.372757|4.237540|3.898033|5.857240|9.844254|14.234810|13.818311|7.936337|6.888758|7.881764|13.762705|36.858105|
|1.965169|1.802518|1.860980|2.130061|2.422813|2.288681|2.953582|5.425628|5.995542|4.463418|5.034973|7.596832|12.781472|7.594829|5.033623|36.858105|
|1.830572|1.675416|1.709492|1.925315|2.178388|2.101539|2.575720|4.634425|5.237590|3.716511|3.940362|5.213261|7.594831|6.208301|4.322450|13.689562|36.858105|
|1.616114|1.494687|1.524753|1.696733|1.885849|1.824070|2.182061|3.949073|4.323745|2.939680|3.122819|3.941123|5.033623|4.322448|3.303015|7.881767|13.762694|36.858105|
|1.528349|1.427460|1.466753|1.631516|1.792127|1.716655|2.070646|3.804725|4.019250|2.703809|2.941403|3.719205|4.463418|3.716510|2.939680|6.858458|7.989986|13.818320|36.858105|
|1.599866|1.499932|1.555241|1.745826|1.915192|1.808895|2.244574|4.193095|4.316588|2.941403|3.306333|4.326773|5.034973|3.940361|3.122818|7.880069|6.886463|7.936337|13.808105|36.858105|
|1.806970|1.682609|1.752410|1.997380|2.223467|2.078273|2.679410|5.040583|5.224055|3.719204|4.326771|6.214110|7.596830|5.213258|3.941121|13.677927|7.972518|6.888762|7.992101|13.774500|36.858105|
|1.376006|1.293725|1.327040|1.461256|1.586883|1.526714|1.802464|3.307499|3.453394|2.260828|2.428080|2.938531|3.372493|2.946146|2.432108|4.581161|5.230427|8.007132|13.785190|7.970103|5.221900|73.516695|
|1.308274|1.230399|1.256489|1.374472|1.488911|1.442386|1.673836|3.051546|3.204377|2.070644|2.244578|2.679418|2.953577|2.575706|2.182052|3.820397|4.243496|5.857021|8.106053|6.034053|4.310219|25.209612|36.858105|
|1.345873|1.260768|1.283331|1.403631|1.527250|1.485801|1.716490|3.111857|3.307485|2.140148|2.358621|2.835341|3.051897|2.606827|2.221329|3.912086|4.256310|5.536983|7.133157|5.855081|4.396147|15.244293|16.117771|73.516695|
|1.189688|1.125615|1.149027|1.247854|1.339572|1.299902|1.488913|2.715121|2.821126|1.792128|1.915195|2.223473|2.422815|2.178386|1.885848|2.985128|3.274988|4.237497|5.231993|4.283605|3.296722|14.492058|12.780588|14.203289|36.858105|
|1.153121|1.095612|1.121565|1.216986|1.299908|1.257188|1.442395|2.641450|2.714170|1.716665|1.808903|2.078284|2.288697|2.101556|1.824083|2.786469|3.056371|3.898088|4.677268|3.883039|3.049746|12.554565|7.570988|9.363069|13.646694|36.858105|
|1.064962|1.016042|1.039080|1.120775|1.189694|1.153122|1.308283|2.392687|2.446244|1.528358|1.599873|1.806977|1.965183|1.830587|1.616126|2.320602|2.512470|3.059352|3.494738|3.046245|2.505640|8.305596|5.027757|7.057844|7.870215|13.801172|36.858105|
|1.016039|0.969709|0.988774|1.061955|1.125617|1.095610|1.230403|2.241378|2.299959|1.427463|1.499934|1.682612|1.802523|1.675422|1.494692|2.098330|2.253434|2.687373|3.022517|2.690934|2.255850|6.872009|4.449199|6.687625|6.825173|7.965491|13.731592|36.858105|
|1.039074|0.988771|1.005845|1.080467|1.149025|1.121559|1.256488|2.281481|2.359180|1.466751|1.555240|1.752410|1.860979|1.709489|1.524751|2.172948|2.329911|2.782214|3.146489|2.804573|2.343270|7.117573|5.028697|7.891896|7.863669|6.885644|7.929993|13.788019|36.858105|
|1.120767|1.061950|1.080466|1.166324|1.247851|1.216977|1.374470|2.495343|2.597781|1.631512|1.745825|1.997380|2.130055|1.925305|1.696726|2.543258|2.746440|3.372699|3.934046|3.420720|2.772524|9.315571|7.589213|11.626207|13.699332|7.994534|6.907634|7.993093|13.799044|36.858105|
|1.136173|1.073752|1.089105|1.174149|1.259353|1.233159|1.384392|2.501899|2.626416|1.646905|1.778956|2.034827|2.135396|1.911563|1.694331|2.526531|2.702282|3.240866|3.713267|3.312234|2.743449|8.137674|6.702150|12.638426|8.085284|5.290111|4.675312|5.342172|8.271865|14.459730|97.533100|
|4.675314|5.342169|8.271854|14.459728|8.085306|5.290117|6.702204|12.638623|8.137701|3.713294|3.312177|2.743426|2.526554|2.702351|3.240970|2.135414|1.911586|1.694349|1.646918|1.778964|2.034834|2.626434|1.384401|2.501913|1.259362|1.233173|1.136186|1.073761|1.089110|1.174154|2.649567|97.533100|
|17.735908|8.894929|5.641870|4.971419|5.618920|8.937890|4.099782|5.914815|7.213127|3.164699|2.798632|2.345008|2.187419|2.359053|2.823340|1.872815|1.765791|1.565903|1.475007|1.531784|1.717329|2.370303|1.273391|2.333414|1.160423|1.122944|1.039146|0.994262|1.018345|1.097076|2.507958|8.324998|0.500000|
|8.902741|17.721755|8.954101|5.675691|4.927471|5.656768|3.556356|5.532124|5.667491|2.590235|2.345361|2.007005|1.880170|2.006518|2.344995|1.639067|1.536017|1.382415|1.322917|1.383862|1.537851|2.146146|1.152560|2.098242|1.059895|1.032766|0.961723|0.920330|0.937963|1.003774|2.284344|9.680425|0.214145|0.500000|
|5.624555|8.851138|17.747286|8.997098|5.635520|4.961395|4.116920|6.861600|5.934888|2.740284|2.489619|2.124906|1.983011|2.110184|2.466342|1.723097|1.586678|1.428108|1.382488|1.466541|1.639486|2.237640|1.193401|2.161231|1.097027|1.073955|0.998684|0.951183|0.965638|1.033533|2.340267|17.081284|0.123616|0.213426|0.500000|
|8.951890|5.663124|4.963469|5.681382|8.946124|17.780143|7.040812|8.713651|14.541881|5.302567|4.302186|3.335865|3.044554|3.363157|4.363137|2.467603|2.277425|1.955318|1.819953|1.906836|2.201855|2.859900|1.520308|2.795511|1.362356|1.311969|1.198915|1.139104|1.169479|1.274043|2.912253|9.576692|0.215790|0.124358|0.107751|0.500000|
|3.177412|2.814780|2.935832|3.573649|4.445881|4.030753|5.997845|10.199910|12.941045|8.948184|17.736129|8.890824|5.614042|4.960543|5.654188|4.097654|3.317909|2.740479|2.634968|2.965716|3.739750|3.950615|2.090506|3.934339|1.800300|1.694516|1.510141|1.427449|1.485614|1.660538|3.834447|7.736095|0.080740|0.068008|0.072246|0.122144|0.500000|
|2.290645|2.084859|2.162375|2.517699|2.919436|2.724189|3.658062|6.688794|7.507114|5.679382|8.963130|17.726313|8.905074|5.658168|4.961126|7.028060|4.892651|3.912277|3.860851|4.660702|6.654988|5.438338|2.845800|5.472698|2.335149|2.148533|1.861706|1.744749|1.835408|2.109087|4.891402|5.643754|0.059969|0.052034|0.055021|0.081791|0.215249|0.500000|
|2.299148|2.081962|2.145741|2.486577|2.895201|2.731771|3.592004|6.436311|7.521536|5.678804|4.959800|5.657142|8.907087|17.724962|8.958538|7.021721|6.645403|4.652548|3.854381|3.908075|4.888519|5.464689|2.634481|4.645371|2.243695|2.195160|1.908713|1.730238|1.749628|1.964107|4.334770|5.531194|0.060464|0.052021|0.054495|0.082628|0.107666|0.124171|0.500000|
|3.203972|2.808637|2.893278|3.482794|4.360501|4.061113|5.710805|9.333366|13.037102|8.957357|5.655157|4.961545|5.613713|8.881930|17.733666|4.095309|3.735062|2.961640|2.632244|2.739294|3.317157|3.959662|2.002545|3.592521|1.757367|1.716565|1.534407|1.419289|1.439136|1.587234|3.549560|7.439095|0.082095|0.068006|0.071017|0.125335|0.124581|0.107686|0.215011|0.500000|
|1.908692|1.730230|1.749632|1.964120|2.243699|2.195139|2.634503|4.645466|5.464682|3.854382|3.908076|4.888520|7.021719|6.645403|4.652551|8.907089|17.724961|8.958534|5.678803|4.959798|5.657142|7.521558|3.591911|6.435942|2.895173|2.731800|2.299175|2.081965|2.145719|2.486533|5.531009|4.334836|0.051441|0.044044|0.044875|0.066859|0.090832|0.122352|0.208965|0.113824|0.500000|
|1.534394|1.419284|1.439139|1.587242|1.757369|1.716553|2.002555|3.592569|3.959658|2.632243|2.739294|3.317157|4.095308|3.735060|2.961640|5.613713|8.881923|17.733666|8.957367|5.655157|4.961547|13.037231|5.710458|9.332335|4.360410|4.061182|3.204029|2.808643|2.893234|3.482690|7.438718|3.549602|0.041563|0.036648|0.037510|0.051142|0.067623|0.090885|0.113824|0.075651|0.215010|0.500000|
|1.510137|1.427448|1.485614|1.660538|1.800297|1.694510|2.090500|3.934314|3.950618|2.634968|2.965717|3.739753|4.097655|3.317909|2.740479|5.614042|4.960541|5.654186|8.948171|17.736134|8.890836|12.940919|5.998236|10.201139|4.446003|4.030765|3.177410|2.814802|2.935887|3.573756|7.736415|3.834454|0.040129|0.036714|0.039155|0.049195|0.075782|0.114027|0.090832|0.067623|0.107666|0.124581|0.500000|
|1.861702|1.744746|1.835407|2.109082|2.335140|2.148525|2.845779|5.472614|5.438342|3.860849|4.660701|6.654987|7.028059|4.892649|3.912275|8.905071|5.658169|4.961128|5.679384|8.963138|17.726314|7.507097|3.658149|6.689117|2.919473|2.724203|2.290652|2.084870|2.162395|2.517732|5.643853|4.891397|0.048763|0.044150|0.047790|0.062624|0.114026|0.209158|0.122352|0.090885|0.124171|0.107686|0.215249|0.500000|
|1.198918|1.139110|1.169489|1.274056|1.362367|1.311973|1.520324|2.795551|2.859923|1.819970|1.906850|2.201873|2.467633|2.277459|1.955343|3.044599|3.363238|4.363279|5.302682|4.302204|3.335889|14.542262|7.040869|8.713701|8.946129|17.780119|8.951882|5.663121|4.963466|5.681377|9.576681|2.912297|0.032340|0.029755|0.031085|0.038016|0.049196|0.062624|0.066860|0.051142|0.082630|0.125341|0.122142|0.081792|0.500000|
|1.039149|0.994266|1.018354|1.097086|1.160431|1.122947|1.273403|2.333444|2.370320|1.475018|1.531792|1.717338|1.872832|1.765813|1.565921|2.187441|2.359093|2.823399|3.164735|2.798636|2.345017|7.213214|4.099796|5.914824|5.618924|8.937894|17.735908|8.894925|5.641867|4.971416|8.324996|2.507993|0.028144|0.026170|0.027245|0.032340|0.040130|0.048763|0.051442|0.041563|0.060465|0.082097|0.080739|0.059969|0.215790|0.500000|
|0.961721|0.920331|0.937966|1.003779|1.059897|1.032765|1.152565|2.098255|2.146151|1.322921|1.383864|1.537854|1.639073|1.536024|1.382420|1.880177|2.006526|2.345006|2.590249|2.345373|2.007013|5.667531|3.556360|5.532116|4.927475|5.656770|8.902742|17.721756|8.954102|5.675691|9.680432|2.284363|0.026169|0.024325|0.025123|0.029755|0.036714|0.044150|0.044045|0.036648|0.052021|0.068007|0.068009|0.052034|0.124358|0.214145|0.500000|
|0.998677|0.951178|0.965637|1.033533|1.097024|1.073947|1.193398|2.161229|2.237634|1.382484|1.466538|1.639484|1.723092|1.586672|1.428103|1.983007|2.110163|2.466314|2.740285|2.489643|2.124919|5.934906|4.116915|6.861565|5.635520|4.961394|5.624553|8.851138|17.747286|8.997098|17.081319|2.340275|0.027245|0.025122|0.025779|0.031084|0.039155|0.047790|0.044875|0.037510|0.054494|0.071016|0.072248|0.055021|0.107751|0.123616|0.213426|0.500000|
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