Version2.4 2021-04-30T17:38:31Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 11-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c(c(c1Cl)S(=O)(=O)NC(C)(C)C[NH3+])C)Cl C63020721 RHF 6-31G(d) (6D,7F) Cc1cc(c(c(c1Cl)S(=O)(=O)NC(C)(C)C[NH3+])C)Cl C01[X(C12H19Cl2N2O2S1)] 108 C1 335 [NH3+]CC(NS(=O)(=O)c1c(Cl)c(C)cc(c1C)Cl)(C)C [NH3+]CC(NS(=O)(=O)c1c(Cl)c(C)cc(c1C)Cl)(C)C Cc1cc(Cl)c(C)c(c1Cl)[S](=O)(=O)NC(C)(C)C[NH3+] InChIKey=IQIABZLUSYAGPI-UHFFFAOYSA-O InChI=1S/C12H18Cl2N2O2S/c1-7-5-9(13)8(2)11(10(7)14)19(17,18)16-12(3,4)6-15/h5,16H,6,15H2,1-4H3/p+1 InChI=1/C12H18Cl2N2O2S/c1-7-5-9(13)8(2)11(10(7)14)19(17,18)16-12(3,4)6-15/h5,16H,6,15H2,1-4H3/p+1/fC12H19Cl2N2O2S/h15H/q+1 Cc1cc(c(c(c1Cl)S(=O)(=O)NC(C)(C)C[NH3+])C)Cl C01[X(C12H19Cl2N2O2S1)] 108 C01 335 [NH3+]CC(NS(=O)(=O)c1c(Cl)c(C)cc(c1C)Cl)(C)C [NH3]CC(N[S@@]([O])(=O)[C]1[C]([C]([CH][C]([C]1C)Cl)C)Cl)(C)C C[C]1[CH][C](Cl)[C](C)[C]([C]1Cl)[S]([O])(=O)NC(C)(C)C[NH3] InChIKey=LPHVESBJNZNDFI-UHFFFAOYSA-N InChI=1S/C12H19Cl2N2O2S/c1-7-5-9(13)8(2)11(10(7)14)19(17,18)16-12(3,4)6-15/h5H,6H2,1-4,15H3,(H,16,17,18) InChI=1/C12H19Cl2N2O2S/c1-7-5-9(13)8(2)11(10(7)14)19(17,18)16-12(3,4)6-15/h5H,6H2,1-4,15H3,(H,16,17,18)/f/h16H 2097.1391988983 -2040.272317 1-A 6508.0156 85 250 335 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.94030 -104.92264 -92.35195 -20.69909 -20.68113 -15.85418 -15.73717 -11.46096 -11.45889 -11.43872 -11.41127 -11.41123 -11.39394 -11.37088 -11.37034 -11.36861 -11.36360 -11.32870 -11.32344 -10.67392 -10.65605 -9.32244 -8.14329 -8.13986 -8.13972 -8.12540 -8.12196 -8.12190 -7.00915 -7.00854 -7.00708 -1.62012 -1.49733 -1.48189 -1.39018 -1.32873 -1.27300 -1.23615 -1.20782 -1.19418 -1.12511 -1.11654 -1.09969 -1.09040 -1.04099 -1.01459 -0.96989 -0.94702 -0.94525 -0.92440 -0.89900 -0.85497 -0.85003 -0.83106 -0.81452 -0.80444 -0.77591 -0.77174 -0.76411 -0.74104 -0.71608 -0.70582 -0.70145 -0.69761 -0.69287 -0.68521 -0.67922 -0.67329 -0.66718 -0.66202 -0.65534 -0.64698 -0.64498 -0.63886 -0.63158 -0.61705 -0.60939 -0.60425 -0.59135 -0.56634 -0.55076 -0.54967 -0.54524 -0.46535 -0.43458 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -0.02174 0.01356 0.01557 0.06557 0.07388 0.07996 0.10011 0.11647 0.12098 0.13262 0.13865 0.14730 0.15487 0.15831 0.16482 0.17222 0.17575 0.18650 0.19657 0.20077 0.20919 0.21422 0.21840 0.22650 0.23784 0.23998 0.24428 0.25582 0.25708 0.27180 0.28385 0.28886 0.30333 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1.87462 1.88375 1.90341 1.92520 1.94249 1.94948 1.96762 1.99566 2.01694 2.02317 2.03663 2.04316 2.05313 2.05527 2.06494 2.07534 2.08700 2.09556 2.11455 2.13159 2.14308 2.15369 2.16725 2.18177 2.21064 2.24485 2.25713 2.27997 2.29249 2.30767 2.31476 2.33127 2.35204 2.35824 2.37939 2.40674 2.41703 2.43538 2.44891 2.45527 2.46942 2.47391 2.48528 2.49481 2.51061 2.53554 2.55020 2.56136 2.57233 2.59254 2.60245 2.61245 2.61888 2.63344 2.66882 2.72068 2.77200 2.81581 2.86773 2.88173 2.89684 2.91415 2.92420 2.98888 3.00648 3.03264 3.04627 3.06400 3.09288 3.14840 3.18774 3.36527 3.59411 4.03970 4.09337 4.28865 4.35327 4.37610 4.38496 4.42367 4.48099 4.52488 4.53921 4.59280 4.60382 4.62291 4.64028 4.67008 4.71272 4.77721 4.94815 5.02624 11.23386 -13.6280 1.5579 -4.3933 14.4031 |XX|YY|ZZ|XY|XZ|YZ| -49.1700 -116.7519 -136.2243 -0.2615 2.9446 0.8234 |XX|YY|ZZ|XY|XZ|YZ| 51.5454 -16.0365 -35.5089 -0.2615 2.9446 0.8234 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -317.9665 0.7091 -15.3198 -26.7134 69.0082 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325.05443 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 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 26.7663 34.1071 53.5621 75.5894 86.2072 118.0005 150.8694 172.7331 187.4126 202.9368 214.7102 225.9418 248.3500 263.3081 277.3244 289.3229 299.5355 314.4113 328.8669 333.4107 341.1957 350.6667 359.4631 379.3910 384.2831 392.6293 400.7057 423.9446 487.6877 506.4944 524.7339 544.4791 583.5438 594.1076 638.2319 663.0148 673.8972 687.5269 799.5637 807.6354 837.0190 880.8814 917.5380 939.8248 1003.3497 1023.1739 1036.8593 1040.2266 1058.1234 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6.5752 6.7452 7.0014 7.0521 7.0428 7.1340 7.1694 7.1814 7.3369 7.2361 7.3905 7.2243 7.4957 8.5153 9.0875 9.2275 4.9824 8.2487 1.9250 0.6799 2.2510 0.3989 3.0026 1.5932 3.0182 14.5273 0.8377 1.3255 2.4203 11.8337 2.0518 0.6444 0.9809 2.4704 8.5404 18.2703 5.7426 6.4204 1.8340 4.9308 1.7543 5.6860 59.6667 4.5754 3.1490 12.3664 20.9622 19.2110 27.3580 30.0165 29.2668 43.2416 5.6067 180.0171 16.9009 10.7254 11.5869 8.1501 35.3511 69.7169 47.2032 9.7083 14.9920 9.2917 14.8088 82.4675 139.0184 19.0329 6.0408 1.6398 2.8236 56.9722 12.6545 128.0438 26.5954 238.4438 1.6511 35.7671 36.6362 2.4344 27.8356 205.0586 13.8571 50.8679 0.4904 7.1415 6.8542 20.7050 48.9686 44.5257 36.2153 15.0291 9.4437 16.1780 2.8512 37.0752 5.0117 12.3269 19.3092 7.6240 163.5860 11.0456 1.1591 36.4837 78.2523 12.7590 7.1441 14.3943 4.7523 11.1526 12.7374 10.0560 12.0976 13.4730 6.4678 8.4373 9.8223 7.2411 21.8074 698.3590 0.1693 158.1119 99.0973 69.5733 1.8736 0.3949 2.2015 0.3153 0.2345 1.0655 0.3238 0.2662 1.1531 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0.8568 0.7612 0.8570 0.8467 0.8365 0.8115 0.8361 0.8568 0.8372 0.8565 0.5542 0.8565 0.8502 0.7775 0.8381 0.1160 0.1039 0.0530 0.1204 0.1593 0.6114 0.8532 0.8442 0.8554 0.8561 0.8566 0.8438 0.7323 0.8134 0.3400 0.4595 0.3185 0.7981 0.3123 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 6 6 6 6 6 6 6 17 16 8 8 7 6 6 6 6 7 1 1 1 6 17 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 34.96885 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 12.00000 34.96885 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 4248.0806 8385.4872 10422.2450 0.99925 0.03622 0.01344 -0.03615 0.99933 -0.00527 -0.01362 0.00478 0.99990 1 0.02039 0.01033 0.00831 0.42484 0.21522 0.17316 38.51 49.07 77.06 108.76 124.03 169.78 217.07 248.52 269.64 291.98 308.92 325.08 357.32 378.84 399.01 416.27 430.96 452.37 473.17 479.70 490.90 504.53 517.19 545.86 552.90 564.91 576.53 609.96 701.67 728.73 754.98 783.38 839.59 854.79 918.27 953.93 969.59 989.20 1150.39 1162.01 1204.28 1267.39 1320.13 1352.20 1443.60 1472.12 1491.81 1496.65 1522.40 1568.95 1598.16 1616.03 1665.32 1668.71 1694.52 1716.06 1723.51 1739.03 1774.55 1809.71 1906.91 1910.38 1953.94 1964.54 1985.09 2082.36 2150.47 2152.25 2236.82 2248.95 2255.92 2265.09 2269.21 2279.44 2322.20 2335.66 2345.05 2346.92 2356.81 2360.23 2361.46 2376.90 2400.95 2407.10 2464.48 2478.01 2556.95 2619.08 2657.71 4629.38 4642.95 4645.73 4699.88 4723.49 4732.68 4739.26 4746.16 4764.61 4775.28 4781.12 4813.89 4820.62 4857.35 4872.09 4906.56 5308.63 5400.81 5485.12 0.333033 0.352774 0.353719 0.284763 -2039.939284 -2039.919543 -2039.918598 -2039.987554 2.312796D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cc1cc(c(c(c1Cl)S(=O)(=O)NC(C)(C)C[NH3+])C)Cl C63020721 RHF 6-31G(d) (6D,10F) C1 325.054430 |X|Y|Z| 42.443065 26.879018 63.118379 41.603065 6 6 6 |36.858105| |12.603989|36.858105| |7.629046|13.806086|36.858105| |5.035648|7.900142|13.811769|36.858105| |4.372509|6.693170|7.862258|13.711682|36.858105| |4.961338|7.825379|6.911120|7.989329|13.471203|36.858105| |7.460946|13.662103|8.024166|6.911490|7.770277|13.566481|36.858105| |6.445216|7.202175|4.840371|4.237661|4.655729|6.826744|10.932859|448.794386| |3.548500|4.635143|4.188498|4.746085|6.976837|10.599761|6.757090|45.291705|388.023441| |3.040741|3.864760|3.729244|4.400465|6.307972|7.268135|5.013423|33.723156|95.286761|73.516695| |3.529356|4.289466|3.636551|3.787182|4.869941|7.174250|6.240848|54.773494|94.034171|13.770469|73.516695| |3.021236|3.783504|3.565978|4.087963|5.670168|6.847969|4.966584|35.020336|82.406942|13.892449|13.664145|53.358707| |2.829896|3.368742|3.109039|3.379395|4.249384|5.060154|4.253851|33.048182|47.987552|8.846315|11.049892|17.629096|36.858105| |3.307654|3.884136|3.440432|3.556264|4.256730|5.262902|4.903852|39.667287|40.860600|7.339619|10.169300|10.443070|12.443318|36.858105| |2.441687|2.859760|2.760757|3.053912|3.704245|3.976971|3.379238|25.418898|33.795477|7.134883|7.483611|10.847300|12.393188|7.614319|36.858105| |2.475785|2.828155|2.583412|2.739998|3.320374|3.935229|3.499710|29.525606|38.537226|7.754067|10.483909|10.330795|12.299379|7.459888|7.735956|36.858105| |2.623855|2.931797|2.586374|2.658578|3.165634|3.921064|3.690455|34.271006|38.065424|7.500792|12.667112|8.041630|7.414686|6.382754|4.960589|12.672677|53.358707| |2.880623|3.277964|2.847847|2.930106|3.559001|4.608067|4.291258|40.528109|48.528325|9.080251|19.746706|8.920393|6.995746|6.106164|4.575122|9.105887|25.265762|0.500000| |2.745872|3.002294|2.603695|2.616408|3.043197|3.783448|3.739670|36.554985|33.555271|6.545357|11.016691|6.932808|6.607775|6.872623|4.593601|9.070552|25.703099|0.323482|0.500000| |2.346553|2.575361|2.298050|2.357629|2.760579|3.318195|3.150570|29.176458|31.345140|6.647449|10.096758|6.414723|5.545477|4.809900|4.185522|9.108663|25.686274|0.319094|0.325472|0.500000| |3.244818|4.367659|5.022335|7.608755|12.556853|7.340060|4.918980|28.396452|43.888244|11.890393|7.527258|7.847099|4.156215|3.807087|3.883129|3.276945|4.067437|0.091477|0.077830|0.073639|36.858105| |3.710907|4.802053|7.175580|10.951136|6.959566|4.740945|4.240279|24.555774|24.824722|6.171216|5.115380|4.385552|2.747440|2.813525|2.627067|2.289281|2.978310|0.065527|0.059617|0.055041|6.268455|448.794386| |17.582710|8.828908|5.921368|4.306415|3.911997|4.523215|6.597612|53.004361|24.149334|5.067694|6.157145|4.080533|2.912475|3.538597|2.508124|2.552976|3.701809|0.081669|0.080822|0.067246|2.992385|26.304801|0.500000| |17.586720|8.836509|5.924052|4.306266|3.912131|4.535199|6.620303|53.104819|24.427318|5.319355|6.295217|3.882866|2.663369|3.043573|2.280560|2.395487|3.533557|0.079980|0.075246|0.065221|2.991350|26.332176|0.302474|0.500000| |17.612689|8.914451|7.431976|4.832433|3.962094|4.167448|5.559797|37.932818|21.774431|4.822105|5.303974|3.642498|2.510494|2.882180|2.227561|2.204299|3.128941|0.069205|0.066400|0.057747|3.034596|30.672145|0.301762|0.301763|0.500000| |7.120270|8.972825|17.759038|9.003480|5.637003|4.975373|5.684744|32.073864|24.107855|5.523104|5.386098|4.062711|2.672705|2.949365|2.432174|2.267071|3.089960|0.068475|0.063803|0.056771|4.123833|55.912409|0.154307|0.154424|0.231657|0.500000| |2.683115|3.313873|3.239868|3.807031|5.206567|5.614779|4.132833|28.978003|61.733592|14.153495|10.626095|25.929575|9.040757|5.683722|7.672035|6.492822|6.739381|0.147983|0.117575|0.116928|6.016420|25.327611|0.073233|0.070784|0.067334|0.076701|0.500000| |3.553964|4.288343|3.899723|4.072745|4.811167|5.663007|5.224293|38.136309|38.393352|7.099378|8.739788|9.521696|8.854249|17.607273|7.053407|5.467935|6.446764|0.131127|0.138098|0.105628|4.209118|25.578872|0.105564|0.087944|0.086899|0.092183|0.150611|0.500000| |2.952451|3.307731|2.959812|3.007821|3.449840|4.068869|3.952372|33.430284|31.147789|6.014681|8.060991|7.591538|8.828436|17.552191|6.938618|6.909489|8.108794|0.146063|0.191105|0.130350|3.161606|19.842247|0.089281|0.076003|0.072591|0.072490|0.126167|0.302193|0.500000| |3.775674|4.404220|3.677368|3.662109|4.348548|5.828637|5.888646|53.357622|44.252032|7.585280|12.390663|9.294481|8.676370|17.603415|5.487593|6.597844|9.406085|0.198296|0.220708|0.141355|3.690897|22.575268|0.113551|0.097609|0.088459|0.086562|0.140344|0.303106|0.300827|0.500000| |2.213050|2.578867|2.520990|2.818959|3.421502|3.588789|3.019352|22.718648|31.642857|7.168646|6.960635|9.732891|8.722280|5.502292|17.542137|7.115278|6.246959|0.118535|0.113526|0.112670|3.759437|19.945873|0.062369|0.058093|0.056520|0.062170|0.224315|0.142295|0.141655|0.122058|0.500000| |2.290237|2.608978|2.500574|2.695318|3.145886|3.383753|3.016408|23.477078|27.591089|5.888514|6.477735|7.735141|8.770781|6.992555|17.587259|7.003938|6.387071|0.115084|0.126208|0.112660|3.218066|18.889246|0.066302|0.059510|0.058323|0.062161|0.149555|0.176185|0.209913|0.141163|0.301450|0.500000| |2.544198|3.025536|2.998947|3.389353|4.097963|4.184444|3.501862|25.108682|32.773736|7.006922|6.913494|9.988651|8.833292|6.936272|17.608973|5.571248|5.534534|0.108766|0.107483|0.096542|4.372553|23.624353|0.072254|0.064977|0.065068|0.073313|0.200090|0.211766|0.169815|0.141675|0.301111|0.301412|0.500000| |2.275035|2.541373|2.337780|2.452546|2.882639|3.316453|3.042361|25.878308|29.800794|6.241296|8.002511|7.589749|8.768488|6.605605|7.356432|17.635489|12.449596|0.179974|0.224846|0.217421|2.852653|16.797115|0.065922|0.060978|0.056838|0.057864|0.139662|0.138714|0.198352|0.157097|0.186415|0.220561|0.146074|0.500000| |2.279305|2.610501|2.429136|2.617419|3.190668|3.673874|3.191019|26.238767|37.358504|8.190275|9.736462|9.784664|8.760530|5.475324|6.832286|17.638694|12.447707|0.214673|0.180243|0.228168|3.275009|17.872618|0.064271|0.061737|0.056924|0.059491|0.194100|0.123071|0.139831|0.138958|0.206042|0.164944|0.141114|0.301276|0.500000| |3.005962|3.926293|4.436594|6.261106|8.862482|6.190101|4.388702|26.415004|40.780744|12.905275|7.221435|6.780821|3.642709|3.289919|3.380544|3.032498|3.842699|0.087240|0.072802|0.070841|17.602801|44.676753|0.076163|0.079089|0.078501|0.104056|0.148694|0.097319|0.077389|0.090387|0.093635|0.079094|0.101675|0.073295|0.086188|0.500000| 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