Version2.4
2021-05-21T23:28:55Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
17-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC[C@H](C)N1C(=O)[C@@H]2[C@H](N[C@@]3([C@@H]2C1=O)c4cccc(c4NC3=O)Cl)CCC(=O)[O-] C35375209
RHF
6-31G(d)
(6D,7F)
CC[C@H](C)N1C(=O)[C@@H]2[C@H](N[C@@]3([C@@H]2C1=O)c4cccc(c4NC3=O)Cl)CCC(=O)[O-]
C01[X(C20H21Cl1N3O5)]
144
C1
481
CC[C@@H](N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CCC(=O)[O-])C(=O)Nc2c1cccc2Cl)C
CC[C@@H](N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CCC(=O)[O-])C(=O)Nc2c1cccc2Cl)C
CC[C@H](C)N1C(=O)[C@@H]2[C@@H](CCC([O-])=O)N[C@]3([C@@H]2C1=O)C(=O)Nc4c(Cl)cccc34
InChIKey=ATFWJRIGFZWQIY-ZNBYNWONSA-M
InChI=1S/C20H22ClN3O5/c1-3-9(2)24-17(27)14-12(7-8-13(25)26)23-20(15(14)18(24)28)10-5-4-6-11(21)16(10)22-19(20)29/h4-6,9,12,14-15,23H,3,7-8H2,1-2H3,(H,22,29)(H,25,26)/p-1/t9-,12+,14+,15-,20+/m0/s1
InChI=1/C20H22ClN3O5/c1-3-9(2)24-17(27)14-12(7-8-13(25)26)23-20(15(14)18(24)28)10-5-4-6-11(21)16(10)22-19(20)29/h4-6,9,12,14-15,23H,3,7-8H2,1-2H3,(H,22,29)(H,25,26)/p-1/t9-,12+,14+,15-,20+/m0/s1/fC20H21ClN3O5/h22H/q-1
CC[C@H](C)N1C(=O)[C@@H]2[C@H](N[C@@]3([C@@H]2C1=O)c4cccc(c4NC3=O)Cl)CCC(=O)[O-]
C01[X(C20H21Cl1N3O5)]
144
C01
481
CC[C@@H](N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CCC(=O)[O-])C(=O)Nc2c1cccc2Cl)C
CC[C@@H](N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CC[C]([O])=O)C(=O)N[C]2[C]1[CH][CH][CH][C]2Cl)C
CC[C@H](C)N1C(=O)[C@@H]2[C@@H](CCC([O])=O)N[C@]3([C]4[CH][CH][CH][C](Cl)[C]4NC3=O)[C@@H]2C1=O
InChIKey=GOIOTPKMVAJAAC-ZNBYNWONSA-N
InChI=1S/C20H21ClN3O5/c1-3-9(2)24-17(27)14-12(7-8-13(25)26)23-20(15(14)18(24)28)10-5-4-6-11(21)16(10)22-19(20)29/h4-6,9,12,14-15,23H,3,7-8H2,1-2H3,(H,22,29)/t9-,12+,14+,15-,20+/m0/s1
InChI=1/C20H21ClN3O5/c1-3-9(2)24-17(27)14-12(7-8-13(25)26)23-20(15(14)18(24)28)10-5-4-6-11(21)16(10)22-19(20)29/h4-6,9,12,14-15,23H,3,7-8H2,1-2H3,(H,22,29)/t9-,12+,14+,15-,20+/m0/s1/f/h22H
3047.2393125838
-1766.8312209
1-A
13167.5398
110
371
481
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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0.17204 0.19196 0.22655 0.24752 0.25520 0.26842 0.28113 0.29828 0.30589 0.31221 0.33138 0.33966 0.34821 0.35335 0.36461 0.36773 0.37226 0.38347 0.38863 0.39641 0.39898 0.40225 0.40933 0.41149 0.41977 0.42375 0.43359 0.44656 0.45153 0.45391 0.46056 0.46863 0.47411 0.48054 0.48466 0.49403 0.49754 0.50361 0.52004 0.52630 0.52948 0.54648 0.55316 0.55584 0.57206 0.58018 0.58843 0.59609 0.60588 0.62602 0.63881 0.64434 0.65079 0.66168 0.66666 0.67937 0.68327 0.69492 0.72688 0.72940 0.73234 0.75286 0.75613 0.76847 0.77485 0.78565 0.79130 0.80207 0.80629 0.82298 0.83273 0.83425 0.85044 0.85663 0.87050 0.87423 0.87582 0.88294 0.89246 0.89517 0.90320 0.91614 0.92027 0.93227 0.93767 0.94057 0.95266 0.95961 0.96344 0.97156 0.98475 0.99259 0.99786 1.00218 1.01182 1.02132 1.03325 1.04209 1.05306 1.05847 1.05923 1.06708 1.07703 1.08385 1.08829 1.08938 1.09979 1.10528 1.11077 1.11549 1.12096 1.12821 1.13477 1.14684 1.15420 1.16003 1.16434 1.17066 1.17420 1.17921 1.18442 1.19178 1.19564 1.20000 1.20168 1.21696 1.22282 1.22997 1.23733 1.24095 1.24362 1.24691 1.25002 1.25527 1.26268 1.26829 1.27373 1.27932 1.28311 1.28921 1.29538 1.29940 1.30254 1.31326 1.31437 1.32332 1.33249 1.34043 1.34101 1.34472 1.36184 1.37419 1.38442 1.39111 1.39683 1.40305 1.40699 1.41969 1.42323 1.43423 1.44454 1.45922 1.46691 1.47295 1.48409 1.48879 1.50903 1.50977 1.52341 1.52688 1.54211 1.54586 1.55155 1.58041 1.58651 1.60393 1.61317 1.62088 1.62975 1.65445 1.66068 1.67085 1.67960 1.69460 1.71065 1.72192 1.73284 1.75493 1.75847 1.77106 1.77649 1.79398 1.81223 1.82118 1.84735 1.86195 1.87473 1.88294 1.89957 1.91271 1.92022 1.92735 1.95421 1.96594 1.97615 1.99109 2.00250 2.01524 2.03642 2.04251 2.04646 2.07683 2.08751 2.09574 2.10192 2.11103 2.12646 2.12842 2.14829 2.15195 2.15903 2.16996 2.17472 2.18266 2.19099 2.19947 2.20787 2.22268 2.22871 2.23597 2.24657 2.25850 2.26230 2.26973 2.28012 2.28381 2.29203 2.29728 2.30291 2.31546 2.32462 2.33368 2.33776 2.34097 2.35834 2.36055 2.37491 2.38478 2.38914 2.39923 2.40900 2.41690 2.42593 2.43447 2.44820 2.46229 2.46699 2.47542 2.48487 2.49136 2.49972 2.50954 2.51845 2.52327 2.53314 2.53902 2.55158 2.56288 2.58415 2.58446 2.59293 2.61147 2.62134 2.63786 2.64849 2.66177 2.67775 2.68207 2.70248 2.71082 2.71657 2.72421 2.74104 2.76454 2.76802 2.78050 2.79306 2.79907 2.82090 2.85394 2.85906 2.86795 2.87500 2.89341 2.90307 2.91175 2.92054 2.94128 2.96307 2.97305 2.98241 2.99510 3.01483 3.02149 3.03835 3.05203 3.06589 3.07326 3.07759 3.09965 3.11023 3.12011 3.13756 3.15650 3.16648 3.18433 3.19347 3.19605 3.20462 3.23850 3.25522 3.25918 3.27516 3.28801 3.31811 3.34189 3.35804 3.39076 3.42319 3.45581 3.46509 3.48822 3.48917 3.52746 3.53979 3.59250 3.61547 3.68507 3.69206 3.71592 3.77431 3.89391 4.50131 4.54199 4.54428 4.55930 4.57211 4.60642 4.63821 4.67868 4.70674 4.72516 4.74784 4.76643 4.79751 4.80662 4.82637 4.88952 4.90637 4.91773 4.95422 4.97597 5.06000 5.07051 5.15415 5.19647 5.21158 5.24480 5.27517 5.47279 5.58008
9.47874
21.4843 18.3252 -0.1067
28.2383
|XX|YY|ZZ|XY|XZ|YZ|
-305.4640 -251.4316 -183.2033 -82.3541 14.1523 13.8171
|XX|YY|ZZ|XY|XZ|YZ|
-58.7643 -4.7320 63.4963 -82.3541 14.1523 13.8171
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
620.9360 298.6191 -5.6837 331.6927 419.7492 -14.0701 2.1650 18.3555 -38.9492 -5.1593
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-13251.4929 -7591.6987 -1222.9173 -2060.2251 100.3329 -1417.8906 247.4025 -8.3479 23.0847 -4377.6192 -1840.8033 -1416.2189 183.8547 181.3308 -86.4184
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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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144
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8.8084 23.6071 28.6284 36.4180 40.1521 52.3184 55.7961 71.2410 93.8942 113.7398 131.7066 136.7749 158.9969 173.6513 177.8002 188.0353 198.6714 208.9858 220.6704 235.9865 244.9565 260.4617 275.3601 278.9886 318.3097 344.0044 382.3402 411.1555 418.8202 425.6174 448.6068 465.2329 498.3359 506.0385 529.1028 542.3990 565.5085 573.3352 594.8163 622.1951 625.9700 657.4531 670.3214 679.1018 694.2466 701.0446 745.2502 770.4931 812.3805 829.2653 833.1153 837.6961 863.4727 869.7046 881.4379 885.7617 899.4982 912.8097 928.7253 961.8580 984.2910 998.0890 1037.8028 1043.1830 1058.9924 1078.5230 1089.8841 1093.1596 1094.9099 1103.5572 1132.9369 1137.7131 1145.5993 1165.8104 1171.5500 1175.2969 1202.3019 1228.9482 1230.5816 1254.4530 1263.2718 1265.8075 1285.2601 1308.6298 1318.2155 1355.6797 1360.2723 1367.4847 1372.4969 1396.8189 1403.6901 1419.8848 1431.2930 1436.8985 1445.3451 1467.7344 1469.1835 1483.6516 1498.8692 1532.1684 1536.8957 1538.2911 1542.9220 1545.3196 1560.1553 1564.9540 1571.2525 1606.0846 1620.4783 1623.8211 1636.4432 1640.9942 1643.9404 1645.3928 1649.8956 1651.6902 1653.0861 1792.9252 1821.9301 1904.4473 1964.3883 2029.6044 2036.3315 3156.1530 3195.7923 3201.9006 3212.0603 3217.5044 3229.2499 3242.3156 3253.1141 3269.0511 3270.8735 3282.9063 3289.8884 3298.8673 3300.8724 3306.3315 3310.8106 3374.8789 3395.2366 3403.2767 3811.5011 3895.4885
7.5016 8.5907 13.1464 7.6721 3.8147 5.5373 5.2865 3.4385 3.4246 4.9130 4.1460 6.5409 6.4562 3.6484 8.1786 3.3731 4.5196 5.2069 3.0718 2.7850 2.5020 1.3812 4.7435 1.5308 5.0677 5.2315 4.2527 4.0598 7.9962 3.9392 3.3100 6.1898 3.3630 1.3361 2.7469 3.3270 7.0179 5.8867 3.4835 4.3495 4.7247 2.8110 5.3790 3.3684 5.9138 4.6598 3.5317 3.0091 4.6347 3.0575 3.8036 3.6989 2.1817 2.5239 2.1051 2.4445 2.7223 3.9826 2.3618 4.4237 5.5562 2.8306 1.9720 1.4155 3.2616 1.7755 1.7754 2.3906 1.5120 2.0933 2.7475 3.0645 3.2651 2.3539 3.2902 2.3795 2.2316 2.4554 2.1974 2.8476 2.8519 3.0263 1.6305 2.1681 1.9174 1.5213 1.4253 2.0783 2.2718 1.4248 2.5052 1.3686 1.6780 1.3765 1.5106 1.8907 1.2804 1.6418 1.6497 7.2538 2.4534 1.8809 1.5790 2.0571 1.4050 1.3270 1.3478 1.2699 1.1053 3.3766 1.0600 1.0571 1.0511 1.0991 2.4132 1.0638 1.1353 6.0909 7.0423 11.1726 12.4056 11.2157 12.2032 1.0710 1.0487 1.0591 1.0429 1.0901 1.0832 1.0729 1.0992 1.1025 1.1008 1.0895 1.0870 1.0985 1.0862 1.0984 1.0946 1.0885 1.0933 1.0967 1.0770 1.0803
0.0003 0.0028 0.0063 0.0060 0.0036 0.0089 0.0097 0.0103 0.0178 0.0374 0.0424 0.0721 0.0962 0.0648 0.1523 0.0703 0.1051 0.1340 0.0881 0.0914 0.0885 0.0552 0.2119 0.0702 0.3025 0.3648 0.3663 0.4044 0.8264 0.4204 0.3925 0.7893 0.4921 0.2016 0.4531 0.5767 1.3223 1.1401 0.7262 0.9921 1.0908 0.7159 1.4240 0.9152 1.6794 1.3493 1.1557 1.0525 1.8021 1.2388 1.5554 1.5293 0.9584 1.1248 0.9636 1.1300 1.2977 1.9551 1.2003 2.4113 3.1716 1.6613 1.2514 0.9076 2.1551 1.2168 1.2425 1.6831 1.0680 1.5020 2.0778 2.3371 2.5247 1.8849 2.6607 1.9366 1.9006 2.1849 1.9606 2.6402 2.6815 2.8569 1.5870 2.1875 1.9630 1.6473 1.5538 2.2898 2.5214 1.6379 2.9083 1.6257 2.0253 1.6745 1.8593 2.3998 1.6283 2.1293 2.1836 10.0330 3.4144 2.6224 2.2148 2.8943 2.0150 1.9148 1.9605 1.9301 1.7101 5.2458 1.6724 1.6771 1.6737 1.7532 3.8705 1.7099 1.8279 11.5360 13.7730 23.8750 28.2048 27.2207 29.8140 6.2860 6.3101 6.3974 6.3394 6.6490 6.6553 6.6453 6.8540 6.9415 6.9387 6.9179 6.9315 7.0432 6.9731 7.0746 7.0693 7.3048 7.4253 7.4841 9.2183 9.6588
1.3480 3.9274 0.9401 3.4337 0.9018 2.8624 1.3859 3.8895 0.6683 2.5235 3.7475 2.2866 7.9163 3.0905 4.0927 2.3356 3.9321 3.5507 0.0923 1.3767 2.7104 1.6124 5.3621 0.8791 2.7864 2.8294 9.4314 13.2997 1.4489 8.4466 12.5514 23.9349 3.6319 108.4797 25.3265 5.3487 1.6929 15.4281 10.6681 12.3359 0.5580 43.2620 43.4334 27.6525 29.4218 12.6223 51.9446 1.4252 5.9204 26.0858 10.3109 39.0574 31.4347 33.8840 7.1476 35.7318 0.1229 11.4640 0.4210 6.1322 72.1019 9.5761 3.4587 1.2990 12.0269 13.9130 9.0868 2.4710 10.5434 1.5967 4.2883 8.8105 17.4868 27.3334 7.7422 8.1519 4.1761 65.4009 5.9076 98.1967 97.5623 10.9330 36.4658 6.9802 90.1866 7.1078 9.3875 44.0643 89.7069 10.5744 13.6095 13.9346 28.1039 42.2466 71.9706 12.4839 11.2954 4.5019 39.2739 720.2101 52.7094 101.2862 20.8838 91.6336 26.8581 5.2235 22.4480 21.9072 7.6595 75.0236 0.8408 6.2714 7.2393 6.7204 92.1008 3.5409 7.6135 2.4082 95.2817 611.4526 726.8088 521.3304 63.7515 42.2510 43.7496 18.8450 52.2808 53.6960 3.5201 43.3259 39.1619 2.2651 117.5850 2.6584 1.5332 0.6489 2.2772 18.1001 38.6330 5.4518 11.1291 13.0172 3.4458 94.3029
0.5999 2.1543 1.0049 0.3944 0.9227 1.0046 0.5220 1.6828 0.4591 0.6971 0.4219 0.4364 0.6217 0.1810 2.9651 0.5558 0.3585 1.6214 0.5546 1.7522 1.8721 0.8885 1.9279 0.2788 0.4825 0.6789 0.3082 1.5410 5.2116 3.8688 1.8396 1.0984 0.4932 0.6251 0.8527 1.2118 11.2007 5.2470 0.4406 3.9697 0.3038 4.1995 2.3211 2.4246 12.2632 1.5281 1.9802 3.4803 1.5530 1.1126 0.7506 0.8908 1.7454 1.3523 2.0188 3.7879 0.9846 4.5049 11.4260 10.1542 9.5537 4.3405 2.7304 0.2794 2.6697 1.0020 1.3429 3.2398 3.4377 1.3800 4.4923 8.8795 3.1021 19.8755 2.4675 7.0508 3.3629 10.6640 8.2017 3.3747 3.9601 2.4988 1.8678 3.6355 3.0507 3.8152 3.7784 6.5169 2.7626 1.8966 10.1705 6.0385 8.9884 14.0319 1.6071 4.4357 6.1990 0.9692 3.8246 4.0067 4.4769 8.8716 4.0518 2.9264 5.6019 2.9943 4.9701 3.0750 13.3187 5.1770 10.4368 25.1138 11.4270 2.8259 7.5887 14.3148 5.6710 17.5755 20.0765 0.8202 0.5419 13.2395 18.6040 54.8100 47.5145 83.2076 201.6361 45.8417 79.6943 15.0447 94.5115 131.6642 13.4558 66.0548 28.0174 12.5688 90.0681 39.4609 19.3029 60.3975 84.6887 196.0237 39.4723 85.1170
0.7446 0.7499 0.7491 0.7500 0.7456 0.7496 0.7397 0.7462 0.7442 0.7495 0.6991 0.7480 0.5406 0.6357 0.1703 0.7474 0.4461 0.5508 0.7492 0.5398 0.7138 0.6066 0.4431 0.6989 0.6816 0.4930 0.6300 0.7473 0.4713 0.6285 0.0327 0.1140 0.6306 0.7491 0.2200 0.7433 0.0907 0.4065 0.5665 0.3495 0.7087 0.5678 0.6799 0.2536 0.0433 0.6615 0.3378 0.5661 0.7338 0.7420 0.3649 0.6921 0.5117 0.3839 0.4445 0.1343 0.5973 0.2084 0.2759 0.2284 0.2141 0.1600 0.5421 0.7486 0.6462 0.7213 0.5967 0.4115 0.6433 0.6752 0.7267 0.3109 0.6912 0.2348 0.6333 0.7485 0.5211 0.6745 0.5327 0.2215 0.6851 0.5479 0.4150 0.5434 0.4266 0.2524 0.7370 0.4532 0.2906 0.7500 0.1656 0.6879 0.1817 0.7409 0.6695 0.6598 0.7178 0.5328 0.6398 0.6455 0.6327 0.4951 0.3417 0.3796 0.7399 0.6920 0.7362 0.5336 0.6893 0.1406 0.7426 0.7474 0.7285 0.7058 0.3888 0.7387 0.7437 0.7491 0.7437 0.7254 0.6317 0.4609 0.2892 0.1843 0.2088 0.1823 0.0918 0.6763 0.1239 0.1651 0.5717 0.7499 0.3633 0.3418 0.7279 0.3565 0.0897 0.5269 0.7059 0.7222 0.6456 0.1087 0.1991 0.2145
0.8536 0.8571 0.8565 0.8571 0.8542 0.8569 0.8504 0.8547 0.8533 0.8568 0.8229 0.8558 0.7018 0.7773 0.2910 0.8554 0.6170 0.7104 0.8566 0.7012 0.8330 0.7551 0.6141 0.8227 0.8106 0.6604 0.7730 0.8553 0.6406 0.7719 0.0633 0.2046 0.7735 0.8566 0.3607 0.8528 0.1663 0.5780 0.7233 0.5180 0.8295 0.7243 0.8094 0.4047 0.0830 0.7963 0.5050 0.7229 0.8464 0.8519 0.5347 0.8181 0.6770 0.5548 0.6154 0.2369 0.7479 0.3450 0.4324 0.3719 0.3526 0.2759 0.7031 0.8562 0.7851 0.8381 0.7474 0.5831 0.7829 0.8061 0.8417 0.4744 0.8174 0.3803 0.7755 0.8562 0.6851 0.8056 0.6951 0.3627 0.8131 0.7080 0.5866 0.7041 0.5980 0.4030 0.8486 0.6238 0.4503 0.8571 0.2842 0.8151 0.3075 0.8512 0.8020 0.7950 0.8357 0.6952 0.7803 0.7846 0.7750 0.6623 0.5093 0.5503 0.8505 0.8180 0.8481 0.6958 0.8161 0.2465 0.8523 0.8554 0.8429 0.8275 0.5599 0.8497 0.8530 0.8566 0.8530 0.8408 0.7743 0.6310 0.4486 0.3113 0.3455 0.3083 0.1681 0.8069 0.2205 0.2835 0.7275 0.8571 0.5329 0.5095 0.8425 0.5256 0.1646 0.6902 0.8276 0.8387 0.7847 0.1961 0.3321 0.3533
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
6 6 6 1 6 7 6 8 6 1 6 1 7 6 6 1 6 8 6 6 6 6 6 6 7 6 8 17 6 6 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 1.00783 14.00307 12.00000 12.00000 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 34.96885 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
10261.5905 15049.9024 22540.0680
0.99996 -0.00786 0.00469 0.00783 0.99995 0.00697 -0.00475 -0.00694 0.99996
1
0.00844 0.00576 0.00384
0.17587 0.11992 0.08007
12.67 33.97 41.19 52.40 57.77 75.27 80.28 102.50 135.09 163.65 189.50 196.79 228.76 249.85 255.81 270.54 285.84 300.68 317.50 339.53 352.44 374.75 396.18 401.40 457.98 494.95 550.10 591.56 602.59 612.37 645.45 669.37 716.99 728.08 761.26 780.39 813.64 824.90 855.81 895.20 900.63 945.93 964.44 977.08 998.87 1008.65 1072.25 1108.57 1168.83 1193.13 1198.67 1205.26 1242.34 1251.31 1268.19 1274.41 1294.18 1313.33 1336.23 1383.90 1416.18 1436.03 1493.17 1500.91 1523.65 1551.75 1568.10 1572.81 1575.33 1587.77 1630.04 1636.92 1648.26 1677.34 1685.60 1690.99 1729.84 1768.18 1770.53 1804.88 1817.57 1821.21 1849.20 1882.83 1896.62 1950.52 1957.13 1967.51 1974.72 2009.71 2019.60 2042.90 2059.31 2067.38 2079.53 2111.74 2113.83 2134.64 2156.54 2204.45 2211.25 2213.26 2219.92 2223.37 2244.72 2251.62 2260.68 2310.80 2331.51 2336.32 2354.48 2361.02 2365.26 2367.35 2373.83 2376.41 2378.42 2579.62 2621.35 2740.07 2826.32 2920.15 2929.83 4541.00 4598.03 4606.82 4621.44 4629.27 4646.17 4664.97 4680.51 4703.44 4706.06 4723.37 4733.42 4746.33 4749.22 4757.07 4763.52 4855.70 4884.99 4896.56 5483.90 5604.74
0.424037
0.449286
0.450230
0.364707
-1766.407184
-1766.381935
-1766.380991
-1766.466514
2.868455D-04
MUNgauss
RevisionA2.1
retrievium
21-May-2021
DUDE CC[C@H](C)N1C(=O)[C@@H]2[C@H](N[C@@]3([C@@H]2C1=O)c4cccc(c4NC3=O)Cl)CCC(=O)[O-] C35375209
RHF
6-31G(d)
(6D,10F)
C1
418.116974
|X|Y|Z|
70.636735 85.168372 30.393670
56.758473
16
|36.858105|
|12.475117|36.858105|
|7.402597|12.422403|36.858105|
|6.816104|8.916125|17.628477|0.500000|
|4.858335|7.507170|12.457927|0.247816|36.858105|
|6.294913|7.600673|12.961728|0.261322|7.737051|53.358707|
|5.271196|6.089504|7.524558|0.158488|6.043828|18.690605|36.858105|
|5.126003|6.230734|6.565390|0.135624|5.842644|11.385381|16.002083|73.516695|
|4.015417|4.206332|5.030071|0.121303|4.330703|10.960209|12.564525|13.956942|36.858105|
|3.377523|3.653960|4.362752|0.105778|4.107720|8.497767|9.040155|12.327230|17.620836|0.500000|
|3.746891|3.629820|3.911858|0.097366|3.345715|7.401258|7.413819|10.822581|12.268269|0.242337|36.858105|
|4.141938|3.935992|3.988042|0.097126|3.369927|7.206910|7.438751|12.264943|8.780389|0.186946|17.563283|0.500000|
|3.768695|3.435292|3.694790|0.096957|3.056310|6.811793|5.662439|8.146872|7.943515|0.163613|12.925307|0.254512|53.358707|
|3.677157|3.434971|3.949072|0.108044|3.250695|7.469545|5.491863|7.473145|7.726131|0.162712|7.840646|0.164145|17.812309|36.858105|
|3.938312|3.995334|5.059408|0.133761|4.196071|11.011319|7.908517|9.480282|12.413174|0.241129|7.632382|0.162040|10.721720|12.190158|36.858105|
|3.289549|3.415478|4.339272|0.117521|3.882940|8.409868|6.008193|7.886854|8.674023|0.222319|5.875384|0.127929|8.055560|8.730069|17.626678|0.500000|
|4.930015|5.208340|7.652731|0.213531|5.595896|18.825598|8.276044|9.869053|7.871074|0.169437|5.368080|0.132825|7.518626|7.273506|12.554060|0.251436|36.858105|
|4.500462|4.668628|6.693192|0.224707|5.128202|11.380223|5.541131|7.511289|5.319847|0.125492|4.096888|0.103669|6.010671|5.872971|7.855489|0.196298|15.965974|73.516695|
|3.771534|3.337607|3.731354|0.108019|3.002800|6.444403|4.312811|6.188621|5.039956|0.113405|5.134452|0.124114|10.601240|12.508682|7.094980|0.162311|6.225623|10.535712|36.858105|
|4.537719|3.743017|4.026775|0.120506|3.106374|6.524116|4.134103|6.096127|4.322520|0.097842|4.344356|0.113760|8.041536|7.218770|5.523761|0.126469|5.863978|10.531108|13.876994|36.858105|
|3.790566|3.142566|3.285179|0.100064|2.639998|4.951904|3.191144|4.915917|3.287216|0.078018|3.335007|0.088941|5.824103|4.927932|3.999999|0.098268|4.252427|8.097987|7.968070|13.661111|36.858105|
|2.986722|2.588977|2.736674|0.082325|2.292661|4.134761|2.745308|4.269176|2.923733|0.071291|2.997372|0.078448|5.215336|4.463096|3.555929|0.091377|3.578846|6.825048|6.881500|7.915625|13.810433|36.858105|
|2.729254|2.439361|2.634036|0.077830|2.247112|4.108947|2.794332|4.298961|3.118677|0.076702|3.225996|0.081664|5.761939|5.173247|3.885404|0.102450|3.650259|6.807933|7.910943|6.846652|7.938091|13.710691|36.858105|
|2.972679|2.689572|2.971359|0.086353|2.512359|4.877497|3.358297|5.015808|3.949383|0.095040|4.101034|0.099419|7.860438|8.036192|5.218698|0.135373|4.519788|8.070677|13.661302|7.954706|6.916211|7.987867|13.856915|36.858105|
|2.633722|2.464045|2.749308|0.078098|2.401904|4.575727|3.289173|4.927920|4.098289|0.102287|4.293734|0.099780|7.930654|8.066810|5.331485|0.148691|4.194553|7.214923|8.371777|5.344433|4.620874|5.133439|7.656008|13.790895|53.358707|
|2.833308|2.710231|3.086119|0.085390|2.702725|5.406551|4.042542|5.873390|5.558106|0.137519|5.752237|0.123370|10.577797|12.290780|7.546125|0.213254|5.031216|8.017434|8.033887|5.102229|4.073037|4.113324|5.268426|8.358737|18.913906|36.858105|
|2.535093|2.492147|2.843440|0.077513|2.584514|4.912797|3.809338|5.657322|5.349373|0.145317|5.401597|0.115175|8.357041|7.751838|6.491090|0.205969|4.379234|6.944170|5.397199|3.908347|3.252939|3.293261|4.054588|5.584666|11.415591|16.038200|73.516695|
|2.183371|1.998143|2.143575|0.062775|1.893101|3.272814|2.274503|3.580740|2.537704|0.064693|2.629732|0.066911|4.430756|3.769390|3.030789|0.083376|2.821524|5.244651|4.743252|4.207613|4.750924|6.986365|10.915912|7.024519|8.218251|4.221668|6.307626|448.794386|
|2.901669|2.865614|3.057788|0.077334|2.777287|5.343246|5.045334|8.180396|7.363739|0.203488|12.456201|0.249115|10.347380|5.563771|5.353590|0.133543|3.938550|5.721814|3.963642|3.349966|2.741031|2.573084|2.825729|3.499127|5.310851|5.153704|9.746999|19.512002|36.858105|
|2.699558|2.761297|2.904779|0.072084|2.753001|4.869764|4.726504|8.450811|5.977539|0.187454|7.440115|0.193957|6.701173|4.013689|4.233151|0.109458|3.398101|5.009732|3.090518|2.744795|2.306634|2.159886|2.319025|2.759731|4.088676|3.744570|7.184501|16.365164|12.469852|36.858105|
|2.226491|2.259625|2.347661|0.059470|2.262466|3.769415|3.408549|6.145945|4.065364|0.125121|4.828230|0.128783|5.118115|3.185609|3.234461|0.086740|2.684705|4.117810|2.578972|2.307955|2.001527|1.913142|2.061686|2.396836|3.589441|3.155118|6.172133|15.004104|7.372169|12.200558|36.858105|
|2.125604|2.108884|2.167672|0.055636|2.057245|3.456683|3.038878|5.400222|3.613409|0.105903|4.501181|0.120752|5.101001|3.114028|3.007120|0.080201|2.501209|3.886906|2.569548|2.294388|2.010894|1.941651|2.103185|2.429842|3.653244|3.143259|6.078318|15.452907|6.789896|8.041923|15.435768|73.516695|
|2.050403|2.118852|2.208447|0.055928|2.183461|3.471846|3.095090|5.678323|3.551712|0.112283|3.891291|0.104756|4.239253|2.755431|2.880417|0.078825|2.456076|3.812588|2.275119|2.060373|1.806175|1.730010|1.853257|2.127142|3.168229|2.744160|5.394586|13.624536|5.259374|8.073589|15.472494|15.169365|73.516695|
|17.563669|8.769531|6.573181|0.163017|4.433551|9.264365|6.145196|10.314872|4.730819|0.106063|4.606655|0.146426|6.362195|4.343066|4.512669|0.100755|5.368613|8.201453|4.362450|5.210150|4.110155|3.211555|2.975653|3.322882|3.999687|3.209827|5.037914|18.797792|3.396321|3.081057|2.489277|4.242193|4.002745|0.500000|
|17.523457|8.760583|6.787008|0.203998|4.504408|7.856645|4.555167|7.490971|3.694735|0.086804|3.430579|0.101295|4.920014|3.692284|3.872758|0.091000|5.006805|8.740952|4.016216|5.136374|4.398818|3.344011|2.961756|3.161149|3.709091|2.861955|4.488735|18.736599|2.692222|2.463907|2.061173|3.526749|3.379938|0.300657|0.500000|
|17.550655|8.813922|5.438779|0.141000|4.057807|6.404507|4.258398|7.767745|3.382294|0.081247|3.278853|0.102290|4.463377|3.124573|3.257493|0.077489|3.855832|6.379705|3.216751|3.819239|3.356512|2.704240|2.459841|2.626412|3.192981|2.491718|4.008264|16.129718|2.631635|2.490546|2.094714|3.580350|3.445294|0.302867|0.301575|0.500000|
|8.860622|17.617744|8.837495|0.174533|6.921046|9.170953|6.432662|13.621960|4.287522|0.105505|3.753081|0.116805|4.607770|3.260306|3.793631|0.090606|4.592137|7.069595|3.060950|3.318111|2.796772|2.355163|2.255416|2.502118|3.186112|2.607273|4.334493|15.047430|2.998262|2.981527|2.419395|3.970686|4.049595|0.212638|0.172887|0.211446|0.500000|
|8.889458|17.514748|9.004406|0.218551|7.015333|7.621635|4.609570|8.459916|3.432666|0.085617|3.009271|0.089353|3.929661|2.922559|3.339962|0.082133|4.268983|7.242597|2.900160|3.261032|2.855411|2.384939|2.228985|2.406426|3.004167|2.385796|3.931905|14.897659|2.466596|2.402406|2.014861|3.356947|3.398662|0.173274|0.209571|0.215911|0.303374|0.500000|
|4.543859|6.900240|8.829264|0.213287|17.545201|7.625421|4.577674|8.151312|3.489494|0.092499|2.840493|0.080239|3.604767|2.797440|3.435405|0.089523|4.430923|7.668992|2.663355|2.805361|2.455949|2.141265|2.073174|2.269598|2.933494|2.372775|4.032069|14.174945|2.409554|2.398788|2.018740|3.293889|3.485361|0.110371|0.119583|0.109896|0.173132|0.212527|0.500000|
|4.030955|5.476052|8.806401|0.215468|17.559597|9.633458|5.542341|8.947483|4.335004|0.117749|3.262648|0.088293|4.092801|3.307725|4.402775|0.118685|5.867965|9.925333|3.028060|3.052856|2.603849|2.299284|2.285551|2.569113|3.386578|2.813285|4.836311|15.565384|2.755560|2.711892|2.243835|3.619680|3.870112|0.105681|0.108215|0.094546|0.140612|0.143370|0.301391|0.500000|
|4.486919|6.767956|8.785341|0.173894|17.590879|9.393516|6.461718|12.482878|4.478127|0.121813|3.469041|0.098696|4.137646|3.125650|4.012141|0.103085|4.904582|7.615432|2.810790|2.857571|2.428226|2.130308|2.108654|2.369529|3.133411|2.621793|4.529275|14.398435|2.921164|2.995663|2.439706|3.884709|4.223263|0.117854|0.110636|0.107621|0.204033|0.169914|0.300845|0.300338|0.500000|
|4.254759|3.659226|3.767248|0.099431|3.027924|6.696809|5.349529|7.972991|6.382620|0.134143|9.224063|0.241993|25.995665|9.372096|6.345390|0.134437|5.198101|7.602833|7.805201|6.786273|4.800137|4.099536|4.299205|5.548256|6.904429|5.926134|8.425954|25.911647|5.890623|4.252611|3.348646|6.000311|5.003447|0.153123|0.113136|0.103101|0.099268|0.084854|0.073813|0.081013|0.083082|0.500000|
|6.096732|4.685054|4.914289|0.146446|3.561459|7.911843|4.801819|7.049721|4.649654|0.102852|4.560080|0.124614|7.882166|6.480575|5.629735|0.123930|6.600450|11.304183|8.929422|17.742079|8.906230|5.646006|4.940330|5.643162|5.881417|4.426573|6.322741|27.303140|3.390012|2.838234|2.347701|4.099731|3.737579|0.201950|0.196995|0.134602|0.111951|0.109720|0.088776|0.094441|0.090295|0.192660|0.500000|
|3.949194|3.188207|3.225110|0.099305|2.588865|4.637279|2.968843|4.678768|2.947015|0.070688|2.970953|0.081323|4.947700|3.996133|3.450084|0.085282|3.800492|7.288691|5.663017|8.886421|17.733156|8.957094|5.650850|4.975656|4.990420|3.340813|4.925682|31.508970|2.464239|2.124185|1.854778|3.305434|2.998474|0.114879|0.132003|0.099225|0.077949|0.082025|0.068116|0.070002|0.065864|0.114252|0.215015|0.500000|
|2.673752|2.332661|2.433148|0.073253|2.074083|3.580372|2.392237|3.788941|2.511940|0.062300|2.571748|0.068163|4.313832|3.567909|2.969549|0.077585|3.018938|5.784179|4.958281|5.629586|8.914169|17.740793|8.942862|5.680314|5.631916|3.384290|5.010143|53.576260|2.256794|1.930514|1.734761|3.138674|2.810251|0.078337|0.083148|0.068609|0.059172|0.060696|0.054532|0.057720|0.053639|0.093812|0.124066|0.215215|0.500000|
|2.317099|2.187777|2.423456|0.068900|2.162600|3.929892|2.841113|4.350488|3.467949|0.089558|3.619258|0.085820|6.239640|5.741685|4.294725|0.124227|3.505847|6.138838|5.899110|4.270814|3.932783|4.541467|6.713522|8.988714|26.064694|9.159507|13.089558|52.555689|3.457217|2.739769|2.478595|4.522185|3.929477|0.070781|0.066529|0.058098|0.058049|0.055139|0.054445|0.062490|0.057798|0.113261|0.098790|0.089485|0.107012|0.500000|
|2.652610|2.641626|2.892328|0.074512|2.664917|5.037347|4.514478|7.099966|6.790024|0.201388|8.852552|0.174875|9.334346|5.775252|5.542641|0.148713|3.906189|5.777820|4.018179|3.276415|2.706689|2.598545|2.929662|3.685800|5.930176|6.070503|12.875575|20.554478|17.549702|8.811254|6.543758|10.863123|8.869457|0.084481|0.069795|0.066567|0.075431|0.063988|0.064350|0.075180|0.076835|0.143544|0.089639|0.066877|0.063252|0.108531|0.500000|
|2.732510|2.627788|2.728979|0.069984|2.462768|4.608158|4.145361|6.907065|5.453867|0.144765|8.949733|0.215256|9.672245|4.968660|4.404639|0.110325|3.408408|5.108067|3.783775|3.237547|2.704928|2.566761|2.819549|3.431824|5.174471|4.738153|8.680700|19.692692|17.617639|8.953910|7.064626|13.924331|8.693912|0.088999|0.070812|0.070069|0.076074|0.063482|0.060430|0.067369|0.071373|0.163324|0.089884|0.067694|0.062905|0.094828|0.304557|0.500000|
|2.897892|2.958439|3.010018|0.073599|2.832714|4.953017|4.910212|9.449056|5.582075|0.162967|7.023096|0.217662|6.362338|3.726970|3.925044|0.098576|3.312955|4.882017|2.967733|2.719842|2.289376|2.113166|2.225151|2.609096|3.746386|3.333073|6.134526|15.589571|8.848573|17.449215|8.868892|11.950575|11.911777|0.092584|0.071952|0.075127|0.090969|0.071025|0.068864|0.075649|0.086853|0.118431|0.079755|0.059288|0.052660|0.069470|0.173326|0.208664|0.500000|
|2.684087|2.835930|3.064590|0.075358|2.994230|5.152117|5.075071|9.086728|6.380227|0.230101|6.519957|0.164869|6.033433|3.886505|4.410391|0.117579|3.565524|5.226532|2.986728|2.658574|2.234111|2.089401|2.239524|2.661830|3.947230|3.639565|7.115681|15.834406|8.726838|17.535419|8.803557|10.526471|13.764756|0.083571|0.068156|0.068190|0.085293|0.068736|0.071605|0.083047|0.091920|0.106327|0.076713|0.057297|0.051957|0.073700|0.212468|0.173809|0.303618|0.500000|
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