Version2.0 2020-08-08T16:58:24Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)N[C@H](C(Cl)(Cl)Cl)NC(=O)CN2C(=O)c3ccccc3S2(=O)=O C00956018 RHF 6-31G(d) (6D,7F) c1ccc(cc1)N[C@H](C(Cl)(Cl)Cl)NC(=O)CN2C(=O)c3ccccc3S2(=O)=O C01[X(C17H14Cl3N3O4S1)] 120 C1 464 O=C(CN1C(=O)c2c(S1(=O)=O)cccc2)N[C@@H](C(Cl)(Cl)Cl)Nc1ccccc1 O=C(CN1C(=O)c2c(S1(=O)=O)cccc2)N[C@@H](C(Cl)(Cl)Cl)Nc1ccccc1 ClC(Cl)(Cl)[C@H](NC(=O)CN1C(=O)c2ccccc2[S]1(=O)=O)Nc3ccccc3 InChIKey=WHKVMYRNISIVOO-INIZCTEOSA-N InChI=1S/C17H14Cl3N3O4S/c18-17(19,20)16(21-11-6-2-1-3-7-11)22-14(24)10-23-15(25)12-8-4-5-9-13(12)28(23,26)27/h1-9,16,21H,10H2,(H,22,24)/t16-/m0/s1 InChI=1/C17H14Cl3N3O4S/c18-17(19,20)16(21-11-6-2-1-3-7-11)22-14(24)10-23-15(25)12-8-4-5-9-13(12)28(23,26)27/h1-9,16,21H,10H2,(H,22,24)/t16-/m0/s1/f/h22H c1ccc(cc1)N[C@H](C(Cl)(Cl)Cl)NC(=O)CN2C(=O)c3ccccc3S2(=O)=O C01[X(C17H14Cl3N3O4S1)] 120 C01 464 O=C(CN1C(=O)c2c(S1(=O)=O)cccc2)N[C@@H](C(Cl)(Cl)Cl)Nc1ccccc1 O=C(CN1C(=O)[C]2[C]([CH][CH][CH][CH]2)S1(=O)=O)N[C@@H](C(Cl)(Cl)Cl)N[C]1[CH][CH][CH][CH][CH]1 ClC(Cl)(Cl)[C@@H](N[C]1[CH][CH][CH][CH][CH]1)NC(=O)CN2C(=O)[C]3[CH][CH][CH][CH][C]3[S]2(=O)=O InChIKey=WHKVMYRNISIVOO-INIZCTEOSA-N InChI=1S/C17H14Cl3N3O4S/c18-17(19,20)16(21-11-6-2-1-3-7-11)22-14(24)10-23-15(25)12-8-4-5-9-13(12)28(23,26)27/h1-9,16,21H,10H2,(H,22,24)/t16-/m0/s1 InChI=1/C17H14Cl3N3O4S/c18-17(19,20)16(21-11-6-2-1-3-7-11)22-14(24)10-23-15(25)12-8-4-5-9-13(12)28(23,26)27/h1-9,16,21H,10H2,(H,22,24)/t16-/m0/s1/f/h22H 3392.1279793438 -2890.5955172 1-A 15404.8977 118 346 464 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.85781 -104.84769 -104.84636 -92.23362 -20.57330 -20.57295 -20.57227 -20.55337 -15.63880 -15.61372 -15.58881 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10.7278 42.0034 16.3746 0.6081 47.3724 89.0235 241.7022 15.7683 5.3606 150.6106 198.3803 3.4391 152.6848 85.9316 117.7222 242.1924 89.9118 381.5431 7.1415 8.8032 17.7834 29.1384 10.3628 25.9076 12.7181 76.2603 271.1944 237.8175 3.2085 14.8308 10.5199 118.9907 232.2669 393.8025 12.8710 0.4158 11.5330 5.0507 0.9730 34.8956 2.4386 32.2923 9.1585 4.9293 1.7077 5.8803 26.8477 40.4570 0.2817 0.4977 0.6904 5.0009 1.7349 7.9472 0.9457 3.5995 1.0296 1.8619 4.2386 1.8514 3.8109 0.9259 0.7625 0.7093 2.6511 1.0877 1.8196 2.3441 0.9681 3.2432 2.9132 1.0741 2.6673 5.4072 2.2645 6.4952 6.1851 0.1092 0.1773 3.6193 2.0935 2.3003 3.3689 1.3103 1.5905 0.9631 0.2444 3.3481 1.2124 2.4060 4.4257 0.6889 3.6203 2.9814 7.2685 0.7402 6.1632 0.9054 1.9753 1.7441 10.3440 0.2794 5.3934 3.5394 9.9165 7.8387 1.3159 1.5517 9.9833 32.5510 2.1236 0.5265 0.4178 20.5801 0.7950 7.6985 0.0471 10.0766 0.8809 2.7723 0.9632 5.6197 9.5666 6.6032 2.9237 0.9670 14.3075 7.2105 17.8276 4.2827 2.9404 1.0926 16.3301 1.8415 4.7444 4.5166 2.1174 9.1327 1.0834 5.4669 1.8857 2.2274 8.5929 2.8143 0.2333 0.0783 12.7142 6.8133 11.2442 5.6286 40.0353 49.6115 1.7800 31.7805 61.7088 33.7931 44.9864 22.8228 84.9849 85.4365 60.2993 174.2196 126.7386 96.1376 114.0046 165.1759 44.1873 27.4185 0.7447 0.7357 0.7432 0.7406 0.7372 0.7472 0.7299 0.7425 0.7323 0.7497 0.7422 0.7129 0.7348 0.1468 0.7200 0.7496 0.6673 0.2829 0.7205 0.7360 0.6215 0.7179 0.7363 0.7388 0.3108 0.3158 0.6957 0.1501 0.0549 0.7369 0.6507 0.5589 0.0531 0.3123 0.2677 0.6958 0.4459 0.4815 0.4154 0.5364 0.7134 0.1257 0.7444 0.7464 0.5160 0.3285 0.1083 0.7444 0.1543 0.4499 0.7338 0.1834 0.3838 0.3569 0.6699 0.6923 0.5390 0.5089 0.7488 0.7448 0.1528 0.0798 0.6379 0.4528 0.7359 0.1624 0.4868 0.1144 0.7460 0.1716 0.1042 0.7492 0.7364 0.7193 0.5371 0.6828 0.5702 0.6825 0.0731 0.4780 0.2009 0.3879 0.4028 0.3216 0.1523 0.2605 0.4514 0.6737 0.5744 0.4301 0.7498 0.6539 0.4532 0.7497 0.7299 0.3629 0.3466 0.6510 0.7488 0.2897 0.6499 0.7497 0.6195 0.5523 0.7500 0.1741 0.0486 0.7399 0.5924 0.2014 0.5973 0.5565 0.7496 0.1415 0.5064 0.1960 0.1338 0.1253 0.1611 0.1768 0.8537 0.8477 0.8527 0.8509 0.8487 0.8553 0.8439 0.8522 0.8455 0.8569 0.8520 0.8324 0.8471 0.2559 0.8372 0.8569 0.8005 0.4411 0.8375 0.8480 0.7666 0.8358 0.8482 0.8498 0.4743 0.4800 0.8206 0.2610 0.1040 0.8485 0.7884 0.7170 0.1008 0.4760 0.4223 0.8206 0.6168 0.6500 0.5870 0.6983 0.8327 0.2233 0.8534 0.8548 0.6808 0.4945 0.1955 0.8535 0.2674 0.6206 0.8465 0.3099 0.5547 0.5261 0.8023 0.8182 0.7004 0.6745 0.8564 0.8537 0.2651 0.1477 0.7789 0.6233 0.8479 0.2795 0.6549 0.2053 0.8545 0.2930 0.1888 0.8566 0.8482 0.8367 0.6988 0.8115 0.7262 0.8113 0.1362 0.6468 0.3346 0.5589 0.5743 0.4867 0.2644 0.4133 0.6220 0.8050 0.7297 0.6015 0.8570 0.7907 0.6237 0.8570 0.8439 0.5325 0.5147 0.7886 0.8563 0.4493 0.7878 0.8570 0.7650 0.7116 0.8571 0.2965 0.0926 0.8505 0.7440 0.3353 0.7479 0.7151 0.8569 0.2479 0.6724 0.3278 0.2360 0.2227 0.2775 0.3005 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 6 6 6 6 6 6 7 6 1 6 17 17 17 7 6 8 6 7 6 8 6 6 6 6 6 6 16 8 8 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 14.00307 12.00000 1.00783 12.00000 34.96885 34.96885 34.96885 14.00307 12.00000 15.99491 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 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 8588.2306 21801.9821 27332.3311 0.99980 -0.01800 -0.00858 0.01795 0.99982 -0.00560 0.00868 0.00545 0.99995 1 0.01009 0.00397 0.00317 0.21014 0.08278 0.06603 14.69 22.32 26.82 45.96 63.63 74.28 86.30 111.07 149.93 159.28 179.91 238.99 241.42 269.63 273.06 301.11 338.43 346.43 369.74 382.82 400.72 449.13 472.34 503.11 520.31 532.45 598.57 606.34 623.51 658.59 668.72 684.03 707.80 764.71 809.86 822.35 841.25 853.14 874.71 908.32 917.05 937.81 977.80 990.47 1058.37 1081.64 1085.12 1115.12 1159.27 1202.78 1217.42 1220.15 1254.53 1270.02 1343.42 1348.73 1403.51 1411.32 1444.65 1452.87 1482.85 1556.46 1558.75 1576.42 1578.15 1608.40 1610.43 1630.80 1640.53 1650.80 1679.26 1716.58 1721.02 1735.16 1746.79 1771.03 1788.29 1822.54 1862.04 1887.99 1888.95 1901.84 1928.46 1977.87 2022.46 2027.85 2090.94 2106.14 2116.41 2133.54 2153.27 2159.12 2235.17 2320.43 2326.68 2341.08 2360.17 2407.24 2441.60 2473.03 2576.77 2584.41 2590.89 2605.07 2849.06 2913.77 4691.75 4766.15 4814.59 4825.52 4839.13 4853.08 4861.71 4876.57 4882.46 4901.11 4901.48 4909.34 5531.88 5558.68 0.321840 0.345918 0.346862 0.262846 -2890.273678 -2890.249599 -2890.248655 -2890.332671 2.817910D-04 MUNgauss RevisionA2.0 retrievium 08-Aug-2020 DUDE c1ccc(cc1)N[C@H](C(Cl)(Cl)Cl)NC(=O)CN2C(=O)c3ccccc3S2(=O)=O C00956018 RHF 6-31G(d) (6D,10F) C1 460.977061 |X|Y|Z| 61.812396 103.148029 30.734196 58.083501 20 6 7 16 16 3 1 |36.858105| |13.787340|36.858105| |7.892063|13.725878|36.858105| |6.810687|7.924677|13.704184|36.858105| |7.923423|6.914091|7.941375|13.652728|36.858105| |13.729897|7.994378|6.877860|7.902420|13.804716|36.858105| |4.537500|5.133223|7.750928|13.580717|7.951563|5.190543|53.358707| |3.704770|4.402650|6.474060|7.687360|5.125324|3.902701|18.212488|36.858105| |3.743752|4.665755|6.967477|7.013768|4.679634|3.757900|12.595614|17.693097|0.500000| |2.917449|3.285529|4.311038|5.055880|3.956522|3.122822|10.644645|12.230610|0.250073|36.858105| |2.803199|3.082279|3.881801|4.534251|3.765472|3.024352|8.560560|6.982788|0.185602|10.771458|448.794386| |2.437865|2.772051|3.463849|3.674716|2.985157|2.510489|6.492099|6.994583|0.186147|10.786437|53.144948|448.794386| |2.644077|2.834407|3.521059|4.284302|3.704039|2.928545|8.404130|6.939058|0.144402|10.647063|52.752214|52.937312|448.794386| |3.481245|4.144339|5.722928|6.110694|4.429022|3.570241|10.774141|13.186742|0.259855|7.717092|37.989563|50.593541|48.703177|53.358707| |3.288622|4.046568|5.290486|4.899981|3.700627|3.193699|7.397437|7.737023|0.211912|5.472179|30.874371|44.066447|34.984828|19.098967|36.858105| |3.236564|4.105765|5.293584|4.556062|3.443273|3.048398|6.613542|6.759770|0.224172|5.004211|30.607167|42.714697|30.196758|11.510170|15.959447|73.516695| |2.935795|3.461454|4.125845|3.876027|3.176433|2.846072|5.566592|5.020832|0.132333|4.040748|24.177460|33.397986|29.404410|10.729245|12.474628|14.171639|36.858105| |2.601145|3.062787|3.475135|3.156116|2.656911|2.462115|4.410147|3.875002|0.108542|3.287938|20.869719|28.661770|23.670939|7.077975|7.749932|12.401811|13.219341|53.358707| |2.705683|3.235834|3.519655|3.050721|2.593975|2.477652|4.072710|3.442118|0.099842|2.880631|19.142382|24.423173|20.486400|5.834263|6.025476|11.068916|7.706570|18.721067|36.858105| |3.121861|3.807476|4.008768|3.341590|2.849162|2.778454|4.269777|3.478819|0.101153|2.821060|19.039936|22.849096|20.082638|5.773705|5.687537|10.375678|6.714114|11.400128|16.049776|73.516695| |2.286338|2.676129|2.854726|2.515484|2.182760|2.102719|3.394073|2.850915|0.083621|2.500790|17.112671|21.900642|17.855395|4.580421|4.411000|8.509681|5.139437|11.101284|12.804577|14.120548|36.858105| |2.166665|2.513425|2.595985|2.270217|2.004140|1.968028|3.010989|2.464945|0.072883|2.180242|15.391503|18.802968|15.618227|3.804246|3.480829|6.803572|3.828926|7.070491|7.435956|11.180895|13.794222|36.858105| |1.881937|2.144896|2.214214|1.974434|1.762754|1.729301|2.649306|2.162625|0.063750|1.966030|14.082484|17.204559|14.194543|3.274714|2.903592|5.639289|3.137467|5.536407|5.026575|7.704235|8.030579|13.742726|36.858105| |1.742988|1.971919|2.069375|1.880757|1.678170|1.626885|2.572410|2.123981|0.062158|1.972663|14.054535|17.690360|14.328724|3.225979|2.842020|5.457529|3.087569|5.459443|4.504857|6.637002|6.926764|7.884200|13.698442|36.858105| |1.802007|2.045372|2.190887|2.011446|1.777698|1.699398|2.796712|2.353477|0.068328|2.198467|15.316323|20.169434|15.986795|3.654588|3.277354|6.209867|3.652741|6.758139|5.145492|7.093447|7.882332|6.757389|7.876682|13.730471|36.858105| |2.049499|2.361110|2.562406|2.328765|2.027206|1.925639|3.234174|2.761154|0.080058|2.511319|17.047529|22.893161|18.099292|4.443249|4.196889|7.913295|4.916965|10.484349|7.964070|9.603510|13.815180|7.951284|6.973708|8.076505|13.822423|36.858105| |2.141454|2.458496|2.759769|2.582596|2.220980|2.057445|3.706663|3.266109|0.091701|2.997525|19.365336|28.059666|21.903288|5.581622|5.400520|9.275271|7.025689|15.510976|7.349538|9.084395|7.358443|4.865018|4.252614|4.702212|6.762822|10.810810|388.023441| |1.957228|2.191755|2.421129|2.318494|2.045130|1.903500|3.324420|2.837587|0.077473|2.661977|17.366355|24.295487|20.473939|4.798069|4.257296|6.967448|5.721324|10.229934|5.441850|7.440550|5.431235|4.013713|3.662815|4.096756|5.609527|7.220997|94.934643|73.516695| |2.102752|2.419593|2.779269|2.640178|2.241549|2.042411|3.915449|3.588015|0.101825|3.435097|21.857531|35.053194|24.328965|5.980657|5.655615|10.102188|6.125486|10.213114|5.413770|7.403849|5.374664|3.972660|3.627112|4.058115|5.555485|7.153064|95.068814|13.846971|73.516695| |17.727491|8.903386|5.622891|4.920351|5.637483|8.884450|4.917501|3.074391|0.086807|2.507429|19.531269|17.277333|18.488756|4.007366|2.846636|5.027416|2.613234|3.231579|2.506424|5.153304|2.154415|2.077624|1.814840|1.670511|1.708329|1.924317|14.065120|3.239098|3.425634|0.500000| |8.926924|17.716113|8.966390|5.653243|4.973314|5.665476|5.664605|3.837668|0.116263|2.951231|22.278749|20.871529|20.355569|5.072007|3.853838|7.228373|3.366709|4.226065|3.416841|7.330935|2.851261|2.734545|2.310468|2.087093|2.134895|2.461150|17.691596|3.910302|4.306223|0.214383|0.500000| |5.648951|8.969810|17.756239|8.846716|5.629826|4.958159|9.493708|7.156311|0.244416|4.608050|32.228137|31.163140|28.547464|8.843230|6.577733|12.802956|4.710696|5.458031|4.087674|8.200632|3.270617|2.930252|2.469344|2.304140|2.455243|2.912730|22.268439|4.732720|5.669618|0.124340|0.218672|0.500000| |5.639980|4.971508|5.645698|8.896506|17.693632|8.935415|9.983698|4.753839|0.116367|3.949702|30.721205|23.496690|31.669195|5.569736|3.346439|5.468822|2.924234|3.329578|2.349893|4.500349|2.003628|1.837608|1.634272|1.571032|1.670107|1.889386|14.856555|3.465981|3.774827|0.124040|0.107838|0.123684|0.500000| |8.901392|5.665827|4.954093|5.637358|8.968805|17.710798|5.737806|3.277714|0.087165|2.746681|21.683050|17.996423|21.337734|4.136401|2.736597|4.638740|2.500840|2.982721|2.201716|4.347649|1.897061|1.789005|1.587736|1.498356|1.559288|1.749537|13.243753|3.103166|3.279876|0.213869|0.124246|0.107603|0.216662|0.500000| 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