Version2.0 2020-07-30T22:04:27Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(=O)N(c1cc(c(c(c1)Cl)OC(=O)C)Cl)S(=O)(=O)c2cccc(c2)[N+](=O)[O-] C12284761 RHF 6-31G(d) (6D,7F) CC(=O)N(c1cc(c(c(c1)Cl)OC(=O)C)Cl)S(=O)(=O)c2cccc(c2)[N+](=O)[O-] C01[X(C16H12Cl2N2O7S1)] 114 C1 456 CC(=O)Oc1c(Cl)cc(cc1Cl)N(S(=O)(=O)c1cccc(c1)[N+](=O)[O-])C(=O)C CC(=O)Oc1c(Cl)cc(cc1Cl)N(S(=O)(=O)c1cccc(c1)[N+](=O)[O-])C(=O)C CC(=O)Oc1c(Cl)cc(cc1Cl)N(C(C)=O)[S](=O)(=O)c2cccc(c2)[N+]([O-])=O InChIKey=HRQWFZWSOXSGPM-UHFFFAOYSA-N InChI=1S/C16H12Cl2N2O7S/c1-9(21)19(12-7-14(17)16(15(18)8-12)27-10(2)22)28(25,26)13-5-3-4-11(6-13)20(23)24/h3-8H,1-2H3 InChI=1/C16H12Cl2N2O7S/c1-9(21)19(12-7-14(17)16(15(18)8-12)27-10(2)22)28(25,26)13-5-3-4-11(6-13)20(23)24/h3-8H,1-2H3 CC(=O)N(c1cc(c(c(c1)Cl)OC(=O)C)Cl)S(=O)(=O)c2cccc(c2)[N+](=O)[O-] C01[X(C16H12Cl2N2O7S1)] 114 C01 456 CC(=O)Oc1c(Cl)cc(cc1Cl)N(S(=O)(=O)c1cccc(c1)[N+](=O)[O-])C(=O)C CC(=O)O[C]1[C]([CH][C]([CH][C]1Cl)N(S(=O)(=O)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])C(=O)C)Cl CC(=O)O[C]1[C](Cl)[CH][C]([CH][C]1Cl)N(C(C)=O)[S](=O)(=O)[C]2[CH][CH][CH][C]([CH]2)N([O])[O] InChIKey=HRQWFZWSOXSGPM-UHFFFAOYSA-N InChI=1S/C16H12Cl2N2O7S/c1-9(21)19(12-7-14(17)16(15(18)8-12)27-10(2)22)28(25,26)13-5-3-4-11(6-13)20(23)24/h3-8H,1-2H3 InChI=1/C16H12Cl2N2O7S/c1-9(21)19(12-7-14(17)16(15(18)8-12)27-10(2)22)28(25,26)13-5-3-4-11(6-13)20(23)24/h3-8H,1-2H3 3305.6447580182 -2562.1038332 1-A 12260.9773 114 342 456 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.85328 -104.85180 -92.25079 -20.64676 -20.62075 -20.62033 -20.59055 -20.58812 -20.57986 -20.57349 -15.87625 -15.65383 -11.41021 -11.39748 -11.35239 -11.33571 -11.33514 -11.33091 -11.32179 -11.31366 -11.31034 -11.30426 -11.30283 -11.28557 -11.28480 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3.5195 4.9474 6.0949 4.9431 8.1080 11.4828 4.3759 1.7565 7.4198 1.8181 4.9894 1.4159 4.0945 1.4415 6.0064 1.3840 1.8166 2.5877 1.3799 3.0275 1.9407 1.7801 2.1791 3.4162 1.9726 4.4117 4.9117 2.0393 5.6634 3.0000 1.8697 1.5587 3.4187 3.2553 8.5317 1.3311 13.6741 3.5067 1.3676 1.2892 3.0263 1.0648 1.0478 1.0453 1.0481 3.2604 4.6185 4.5778 8.5116 5.9391 5.6853 6.3751 12.2946 11.7297 12.0148 1.0373 1.0350 1.1020 1.1023 1.1052 1.1075 1.0919 1.0947 1.0951 1.0948 1.0952 1.0936 0.0004 0.0030 0.0029 0.0068 0.0074 0.0084 0.0146 0.0150 0.0084 0.0489 0.0532 0.0099 0.1181 0.1316 0.1785 0.1316 0.2198 0.1217 0.0484 0.1226 0.3140 0.4036 0.4814 0.3357 0.6098 0.4606 0.8182 0.5179 0.6217 0.9915 0.7399 0.8177 0.4391 1.0735 1.3436 1.2152 1.0557 1.3803 1.1178 0.7813 1.7180 0.9788 1.1305 2.1987 1.2801 1.2882 1.5456 1.1340 1.7291 2.4553 2.0963 3.4972 5.3786 2.1793 0.8835 4.2966 1.0705 3.0422 0.8888 2.6215 0.9696 4.2140 0.9901 1.3639 1.9718 1.0638 2.4219 1.5858 1.4643 1.8212 2.9273 1.6953 3.8168 4.5079 1.8871 5.5277 3.1191 1.9902 1.6778 3.7338 3.6114 10.2580 1.6233 17.7843 5.0043 1.9674 1.8606 4.4979 1.6165 1.6016 1.6106 1.6341 5.1495 7.3252 7.3677 15.6940 11.0455 10.7656 12.1401 25.4256 27.7390 29.8325 6.3968 6.4702 7.0829 7.2380 7.2962 7.3199 7.4514 7.5528 7.5765 7.6123 7.6436 7.6548 0.4908 1.2080 1.0807 0.3821 2.6761 1.5213 1.3532 2.9335 2.9730 0.5316 0.6990 0.2267 5.6954 1.0123 1.2702 2.3236 3.4576 0.4828 0.0407 1.2512 3.1173 1.5167 3.8573 0.1782 1.4860 3.9892 2.3632 2.2769 5.0667 3.2676 4.3355 8.9923 0.3570 4.2020 1.6493 13.4676 3.8795 17.4835 31.4993 1.8836 33.7692 10.1421 105.0505 174.4097 28.0605 41.6360 37.6077 106.3844 54.8534 1.9322 41.2132 13.8665 95.6537 31.3087 0.7115 49.0698 5.6043 20.8165 3.2048 44.4789 2.8617 5.9319 2.5379 32.8117 180.4085 2.5261 16.3914 12.1816 7.5749 63.6820 3.1839 11.8759 25.8624 132.3860 49.9337 108.2863 92.1630 4.1610 7.5072 313.5070 733.4209 41.5714 11.4310 258.0147 27.1507 83.7613 40.9642 53.2808 17.9233 16.4676 7.5164 6.6275 197.2354 207.9635 113.7394 39.2290 38.3931 23.5829 12.9147 430.7218 275.7764 266.0159 1.9559 2.5113 3.9800 2.4947 8.3280 10.5372 2.1743 0.5672 1.3035 2.9481 2.7043 12.0082 1.5157 0.9967 2.7573 1.8786 1.9097 1.0573 1.3579 0.3998 0.4734 0.9801 2.6623 0.0194 0.2571 0.7282 2.1152 1.7173 1.7879 1.8379 0.6230 1.6766 2.2758 0.2804 1.5827 4.8458 0.9222 3.7405 4.9009 1.9968 2.1863 2.4541 2.7000 3.8295 0.2282 1.3601 3.1346 1.0582 0.5677 0.4858 4.6700 1.9818 0.8209 4.4611 2.0674 2.5391 0.5615 0.8494 1.9792 1.0539 0.6568 10.5358 3.1207 1.6531 0.1760 9.5236 3.0334 3.1828 1.1727 3.1733 0.3918 1.7248 0.9364 25.0907 0.6654 7.9405 4.8269 0.5253 3.2416 0.8167 1.4124 1.2790 9.8129 1.8645 6.0241 4.0431 4.0494 18.8437 4.6565 0.4898 0.1413 1.3452 2.2307 17.3599 0.3919 3.0977 0.6040 2.5796 3.7118 1.4537 10.4803 13.9384 16.3474 17.1110 28.9373 0.4826 58.7770 7.5430 14.7236 35.1546 31.0324 0.3183 7.9135 4.3432 101.7837 111.8472 55.0244 42.0400 72.3879 84.4954 60.0595 38.2078 47.4558 43.6702 83.6627 25.4882 0.7109 0.7278 0.7390 0.7158 0.7493 0.7499 0.7428 0.7257 0.7303 0.7284 0.7211 0.6602 0.6723 0.4492 0.6682 0.6389 0.6711 0.7064 0.6884 0.7168 0.6969 0.6833 0.6323 0.0943 0.3230 0.5585 0.1022 0.2311 0.7473 0.4783 0.7388 0.0472 0.6179 0.7133 0.7001 0.6763 0.4483 0.5699 0.1645 0.7362 0.7498 0.1941 0.1979 0.6051 0.4931 0.6446 0.4466 0.6204 0.6533 0.1034 0.4704 0.4371 0.7280 0.0579 0.4192 0.4508 0.2201 0.6132 0.7499 0.7304 0.5334 0.0803 0.5715 0.1515 0.5009 0.6201 0.5419 0.7193 0.7500 0.7489 0.4885 0.5734 0.5608 0.7496 0.5475 0.0973 0.0669 0.3817 0.2336 0.1287 0.0410 0.1949 0.4116 0.7467 0.7495 0.7114 0.7454 0.1728 0.7405 0.7393 0.7494 0.7473 0.2027 0.5951 0.1921 0.7478 0.5467 0.6590 0.6099 0.7113 0.3683 0.7063 0.0048 0.0140 0.7497 0.7474 0.6523 0.6860 0.4746 0.2636 0.2087 0.2796 0.2046 0.2393 0.8311 0.8425 0.8499 0.8344 0.8567 0.8571 0.8524 0.8410 0.8441 0.8429 0.8380 0.7953 0.8040 0.6199 0.8011 0.7797 0.8032 0.8280 0.8155 0.8351 0.8214 0.8118 0.7747 0.1723 0.4883 0.7167 0.1854 0.3754 0.8554 0.6471 0.8498 0.0902 0.7638 0.8326 0.8236 0.8069 0.6190 0.7260 0.2826 0.8481 0.8570 0.3251 0.3304 0.7540 0.6605 0.7839 0.6175 0.7657 0.7903 0.1874 0.6399 0.6083 0.8426 0.1095 0.5908 0.6214 0.3607 0.7602 0.8571 0.8442 0.6957 0.1487 0.7273 0.2632 0.6675 0.7655 0.7029 0.8367 0.8571 0.8564 0.6564 0.7289 0.7186 0.8569 0.7076 0.1774 0.1254 0.5526 0.3787 0.2281 0.0788 0.3262 0.5832 0.8550 0.8568 0.8313 0.8541 0.2946 0.8509 0.8501 0.8568 0.8554 0.3371 0.7462 0.3223 0.8557 0.7069 0.7944 0.7577 0.8313 0.5383 0.8278 0.0096 0.0276 0.8569 0.8554 0.7895 0.8138 0.6437 0.4172 0.3453 0.4370 0.3398 0.3862 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 6 6 8 7 6 6 6 6 6 6 17 8 6 8 6 17 16 8 8 6 6 6 6 6 6 7 8 8 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 15.99491 12.00000 15.99491 12.00000 34.96885 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 9264.6617 16155.5133 20235.8665 0.99950 0.03151 -0.00355 -0.03160 0.99909 -0.02872 0.00264 0.02882 0.99958 1 0.00935 0.00536 0.00428 0.19480 0.11171 0.08919 12.23 29.90 38.87 47.91 65.88 69.05 77.11 89.15 96.87 128.55 150.65 172.92 196.31 200.71 243.59 274.67 310.86 345.73 351.79 358.49 369.05 401.63 429.38 444.56 469.33 486.29 526.67 550.38 597.57 628.93 633.83 677.07 678.58 702.90 747.25 781.89 844.34 848.41 877.76 888.70 906.32 930.02 950.33 981.92 988.86 1020.32 1053.31 1064.00 1108.12 1189.69 1220.64 1231.04 1282.85 1322.78 1329.35 1426.37 1438.31 1463.64 1485.08 1499.85 1537.26 1570.03 1585.44 1624.15 1636.21 1645.81 1676.51 1694.40 1700.05 1713.62 1735.13 1737.73 1743.47 1795.73 1803.12 1851.84 1911.25 1933.93 1944.68 1958.90 1974.31 2055.33 2069.96 2137.65 2239.19 2248.23 2251.79 2285.18 2309.51 2317.45 2326.69 2340.42 2355.67 2360.62 2377.96 2545.25 2556.23 2579.34 2586.65 2695.54 2882.51 2953.62 4654.78 4686.71 4752.12 4803.14 4816.09 4818.84 4896.71 4923.55 4930.21 4942.71 4951.97 4959.25 0.293125 0.318144 0.319088 0.232809 -2561.810708 -2561.785689 -2561.784745 -2561.871024 2.893812D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE CC(=O)N(c1cc(c(c(c1)Cl)OC(=O)C)Cl)S(=O)(=O)c2cccc(c2)[N+](=O)[O-] C12284761 RHF 6-31G(d) (6D,10F) C1 445.974228 |X|Y|Z| 84.547763 60.317049 38.399128 58.070361 14 6 7 16 12 1 1 |36.858105| |12.637087|36.858105| |8.075901|16.052196|73.516695| |7.456124|13.352698|15.161420|53.358707| |4.966539|7.821057|12.910837|18.006873|36.858105| |4.094727|5.687953|9.810385|10.606638|13.793901|36.858105| |3.202793|4.175406|7.640664|6.995737|7.987931|13.773764|36.858105| |2.930156|3.793303|7.152864|6.162601|6.882622|7.915735|13.762798|36.858105| |3.217888|4.290007|8.180600|7.009766|7.983592|6.885340|7.976078|13.732065|36.858105| |4.121507|5.979099|11.021644|10.645165|13.771335|7.931628|6.895918|7.926332|13.817529|36.858105| |2.664437|3.328916|6.388668|5.060231|4.787022|4.234084|4.777962|7.040338|10.995702|7.074775|448.794386| |2.432453|3.003287|5.681080|4.657753|4.615819|5.222202|7.998829|14.012858|7.990175|5.226752|51.693516|73.516695| |2.176399|2.611645|4.800290|4.092067|3.861167|4.282512|5.940343|8.165516|5.963067|4.297605|43.990525|24.987077|36.858105| |2.214447|2.642747|4.733016|4.260602|3.982840|4.352146|5.702252|7.193865|5.749269|4.381365|41.240667|15.213841|16.143788|73.516695| |1.881901|2.203980|4.082138|3.339094|3.003905|3.285790|4.257333|5.256652|4.260401|3.290596|34.753066|14.448423|12.712256|14.102199|36.858105| |2.645242|3.209641|5.827267|5.049051|4.789788|7.070608|10.996844|7.048735|4.777731|4.238229|28.322769|11.462480|5.440264|9.002053|4.321361|448.794386| |5.904405|6.837824|8.853913|15.461719|7.206796|5.763031|4.195924|3.701580|4.017533|5.323985|24.974851|5.241034|2.738050|5.258856|2.255582|26.522742|388.023441| |4.598222|5.201701|7.372832|10.305732|6.305393|6.235295|4.525410|3.736643|3.753937|4.567456|23.097846|5.355708|2.834809|5.492974|2.330256|30.190566|95.021377|73.516695| |6.949380|6.354168|8.119093|10.355704|5.008468|4.165536|3.244997|2.949932|3.214057|4.099502|21.252911|4.344537|2.284403|4.325783|1.938738|21.573693|95.102742|13.684457|73.516695| |4.169471|4.837652|7.085794|9.564348|6.132872|4.836755|3.949623|3.784588|4.312009|5.565390|28.001938|5.436989|2.945614|5.874393|2.394666|24.720382|76.565897|13.095358|13.046258|36.858105| |3.309952|3.859501|6.004021|7.278268|5.535300|4.853648|4.250238|4.118008|4.493485|5.238215|29.203913|5.996775|3.386236|7.109055|2.688805|26.958767|49.458826|11.582817|8.879666|13.726683|36.858105| |2.761605|3.142984|5.071456|5.459838|4.229937|3.781923|3.563085|3.670208|4.055193|4.399442|28.973285|5.639526|3.317248|7.109090|2.682553|23.441132|33.640655|7.880935|6.848415|7.952495|13.751957|36.858105| |2.699200|3.001695|4.866002|4.982933|3.698397|3.201058|3.003597|3.156219|3.615763|3.988535|27.553649|4.932008|2.856016|5.874862|2.385664|19.916666|29.895451|6.584632|6.574144|6.896719|7.942637|13.775856|36.858105| |3.117096|3.408727|5.402632|5.585863|3.875920|3.207886|2.899969|3.004318|3.524056|4.136194|26.525363|4.612657|2.579671|5.126199|2.174830|19.012086|33.915541|6.869969|7.867539|8.054862|6.928842|7.987349|13.755148|36.858105| |3.978232|4.375656|6.564424|7.537488|4.773374|3.765302|3.219433|3.220490|3.782932|4.782995|26.625014|4.783807|2.601467|5.102435|2.171358|20.660348|49.812071|8.854030|11.479061|13.760637|7.877779|6.821743|7.868401|13.807348|36.858105| |2.814904|2.971957|4.814083|4.552761|3.136743|2.641875|2.427505|2.536944|2.960964|3.386204|23.448224|3.997046|2.231751|4.338622|1.934283|16.288325|26.265546|5.436078|6.541342|5.149018|4.527070|5.125261|7.770148|13.059939|7.803091|53.358707| |2.398908|2.533934|4.189098|3.841333|2.728428|2.362150|2.224689|2.350524|2.705249|2.971100|22.139265|3.789374|2.151629|4.192795|1.890315|15.191395|21.805647|4.711515|5.361593|4.111239|3.910361|4.683667|7.091851|8.392999|5.438089|21.748722|73.516695| |3.037093|3.110325|5.008195|4.587214|3.048917|2.545897|2.307460|2.386883|2.785013|3.244362|21.897404|3.749186|2.059456|3.935090|1.799132|15.523020|26.033197|5.267060|6.856247|4.696469|3.906737|4.093268|5.423437|8.390849|7.122727|21.741015|16.002202|73.516695| |17.643666|9.153231|13.933857|7.631106|4.228209|3.615834|2.935549|2.719200|2.965646|3.668001|20.190729|4.086268|2.045445|3.650285|1.794136|19.860345|31.670662|6.599422|8.895020|3.411434|2.821020|2.419957|2.382258|2.712789|3.318212|3.419233|3.871693|4.832798|0.500000| |17.635366|8.861850|11.145924|8.901128|4.460613|3.618335|2.908941|2.729784|3.052358|3.904096|20.876680|4.070390|2.080425|3.799667|1.803720|19.336600|41.659748|7.699989|13.877555|4.404511|3.379912|2.859758|2.873396|3.436119|4.475845|4.298370|4.692020|6.248093|0.299140|0.500000| |17.632179|8.829163|10.914840|9.140582|4.594567|4.036427|3.134272|2.790881|2.967244|3.691991|19.617397|4.150411|2.110002|3.838648|1.828805|21.393970|43.626649|9.065042|13.409401|4.058316|3.275597|2.700119|2.594292|2.944601|3.737377|3.584949|4.026568|4.981998|0.298589|0.303651|0.500000| |4.195960|5.482705|9.034873|9.717721|8.921099|17.786659|8.933536|5.644467|4.963835|5.646029|27.454756|7.507060|3.627923|6.592252|2.906610|54.046447|41.678799|12.729623|7.662734|4.482733|4.430146|3.436978|2.923641|2.950107|3.490100|3.341907|3.907738|4.244432|0.102408|0.100861|0.121108|0.500000| |4.256814|5.991169|10.956121|9.781298|8.916325|5.647239|4.968392|5.647665|8.951788|17.774194|54.094809|7.510283|3.639127|6.634718|2.909871|27.473000|36.292950|7.314413|7.432476|5.638396|4.959402|4.354222|4.231696|4.634378|5.363641|5.267066|5.910994|6.693908|0.105460|0.116811|0.102346|0.124188|0.500000| |1.847603|2.162549|4.055611|3.223994|2.878830|3.055962|3.848821|4.889712|4.223200|3.237523|37.493363|13.027866|8.974401|10.968180|17.583108|29.974807|15.285660|3.873194|3.321443|2.286273|2.518286|2.531238|2.304999|2.124045|2.110651|2.606476|3.337757|3.181197|0.049288|0.049335|0.049428|0.074758|0.081034|0.500000| 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