Version2.1 2021-01-08T19:50:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 01-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(ccc1NC(=O)C[C@H](c2ccccc2)NS(=O)(=O)c3ccc(cc3)Cl)[N+](=O)[O-] C54200751 RHF 6-31G(d) (6D,7F) Cc1cc(ccc1NC(=O)C[C@H](c2ccccc2)NS(=O)(=O)c3ccc(cc3)Cl)[N+](=O)[O-] C01[X(C22H20Cl1N3O5S1)] 150 C1 528 O=C(Nc1ccc(cc1C)[N+](=O)[O-])C[C@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)Cl O=C(Nc1ccc(cc1C)[N+](=O)[O-])C[C@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)Cl Cc1cc(ccc1NC(=O)C[C@@H](N[S](=O)(=O)c2ccc(Cl)cc2)c3ccccc3)[N+]([O-])=O InChIKey=QHRSQHIUBSLCQM-OAQYLSRUSA-N InChI=1S/C22H20ClN3O5S/c1-15-13-18(26(28)29)9-12-20(15)24-22(27)14-21(16-5-3-2-4-6-16)25-32(30,31)19-10-7-17(23)8-11-19/h2-13,21,25H,14H2,1H3,(H,24,27)/t21-/m1/s1 InChI=1/C22H20ClN3O5S/c1-15-13-18(26(28)29)9-12-20(15)24-22(27)14-21(16-5-3-2-4-6-16)25-32(30,31)19-10-7-17(23)8-11-19/h2-13,21,25H,14H2,1H3,(H,24,27)/t21-/m1/s1/f/h24H Cc1cc(ccc1NC(=O)C[C@H](c2ccccc2)NS(=O)(=O)c3ccc(cc3)Cl)[N+](=O)[O-] C01[X(C22H20Cl1N3O5S1)] 150 C01 528 O=C(Nc1ccc(cc1C)[N+](=O)[O-])C[C@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)Cl O=C(N[C]1[CH][CH][C]([CH][C]1C)[N]([O])[O])C[C@H]([C]1[CH][CH][CH][CH][CH]1)NS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)Cl C[C]1[CH][C]([CH][CH][C]1NC(=O)C[C@@H](N[S](=O)(=O)[C]2[CH][CH][C](Cl)[CH][CH]2)[C]3[CH][CH][CH][CH][CH]3)N([O])[O] InChIKey=QHRSQHIUBSLCQM-OAQYLSRUSA-N InChI=1S/C22H20ClN3O5S/c1-15-13-18(26(28)29)9-12-20(15)24-22(27)14-21(16-5-3-2-4-6-16)25-32(30,31)19-10-7-17(23)8-11-19/h2-13,21,25H,14H2,1H3,(H,24,27)/t21-/m1/s1 InChI=1/C22H20ClN3O5S/c1-15-13-18(26(28)29)9-12-20(15)24-22(27)14-21(16-5-3-2-4-6-16)25-32(30,31)19-10-7-17(23)8-11-19/h2-13,21,25H,14H2,1H3,(H,24,27)/t21-/m1/s1/f/h24H 3524.9374525605 -2239.2379515 1-A 18674.1196 123 405 528 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12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 10858.8162 25585.4456 33197.1258 0.99998 -0.00532 -0.00185 0.00530 0.99992 -0.01126 0.00191 0.01125 0.99993 1 0.00798 0.00339 0.00261 0.16620 0.07054 0.05436 8.07 11.75 25.66 28.35 40.23 53.45 63.51 74.71 82.33 85.53 127.01 162.66 187.03 223.86 233.72 257.31 294.64 298.55 311.97 334.66 345.65 374.06 400.03 453.33 459.03 465.23 478.84 535.57 541.47 595.34 613.56 652.13 654.16 656.00 705.81 712.73 730.69 761.46 787.00 801.76 827.66 856.42 862.79 868.34 876.68 908.77 953.48 978.15 990.12 1009.83 1015.79 1050.27 1121.66 1135.55 1148.42 1153.21 1193.86 1233.41 1238.58 1270.16 1310.42 1320.52 1355.60 1363.94 1375.26 1398.62 1410.56 1479.64 1487.92 1505.59 1512.64 1531.61 1568.19 1576.54 1585.94 1589.97 1598.94 1604.41 1615.45 1624.48 1626.59 1656.38 1690.44 1695.05 1712.02 1716.48 1724.70 1741.27 1749.10 1755.89 1811.63 1823.41 1850.96 1851.89 1857.90 1882.13 1882.22 1890.73 1918.68 1923.63 1974.28 2025.30 2053.21 2060.98 2083.06 2095.81 2124.09 2165.15 2232.22 2251.80 2255.10 2274.45 2318.23 2332.16 2340.75 2353.93 2356.52 2357.86 2391.79 2402.12 2408.48 2477.50 2543.46 2563.98 2569.39 2578.48 2603.08 2607.87 2681.37 2834.68 4589.13 4640.37 4661.20 4699.43 4749.61 4812.09 4831.97 4839.12 4854.62 4870.30 4883.29 4896.48 4902.06 4923.99 4935.38 4936.79 4943.98 5000.04 5456.03 5635.92 0.426377 0.453632 0.454576 0.360842 -2238.811575 -2238.784320 -2238.783375 -2238.877110 3.143887D-04 MUNgauss RevisionA2.0 retrievium 08-Jan-2021 DUDE Cc1cc(ccc1NC(=O)C[C@H](c2ccccc2)NS(=O)(=O)c3ccc(cc3)Cl)[N+](=O)[O-] C54200751 RHF 6-31G(d) (6D,10F) C1 473.081220 |X|Y|Z| 112.478283 70.310053 32.851357 63.808686 24 6 7 16 21 2 1 |36.858105| |12.593385|36.858105| |7.613455|13.796928|36.858105| |5.039523|7.943926|13.772438|36.858105| |4.420471|6.810972|7.914407|13.818522|36.858105| |4.979986|7.845930|6.874385|8.002194|13.793525|36.858105| |7.470160|13.550919|7.950694|6.919246|7.926274|13.683039|36.858105| |6.691626|7.939233|5.204847|4.583941|5.145845|7.781243|13.574368|53.358707| |4.561847|5.138469|3.902259|3.699467|4.334191|6.309292|7.620064|18.986189|36.858105| |3.770117|4.440386|3.624720|3.654463|4.533822|6.620637|6.513135|11.439092|15.907072|73.516695| |3.939893|3.981216|3.131291|2.916209|3.242524|4.228068|5.019113|10.679069|12.530342|14.263350|36.858105| |3.144450|3.187364|2.634128|2.511596|2.793701|3.490001|3.864727|7.089500|7.555512|11.869919|12.437864|36.858105| |2.892014|3.040167|2.566572|2.513251|2.863636|3.583451|3.762295|6.575948|7.257353|13.653440|8.987267|17.708046|0.500000| |2.667717|2.628571|2.226674|2.119721|2.308930|2.770472|3.035451|5.261438|4.917676|7.949744|7.488627|12.522123|0.248860|36.858105| |2.260698|2.265272|1.969291|1.909468|2.090595|2.459176|2.599552|4.294579|3.934194|6.839632|5.185327|7.572940|0.206107|13.718667|36.858105| |2.004907|1.983637|1.747592|1.691301|1.826443|2.103432|2.220782|3.578071|3.115686|5.379427|3.944692|5.014966|0.133967|7.901334|13.741595|36.858105| |2.010690|1.946363|1.710749|1.634871|1.739715|1.990630|2.138062|3.446624|2.903726|4.859974|3.719945|4.418151|0.111232|6.826319|7.931993|13.765443|36.858105| |2.279699|2.161022|1.870150|1.759776|1.858069|2.143391|2.359607|3.886774|3.235713|5.209049|4.345047|4.989315|0.116646|7.893009|6.885582|7.956622|13.744564|36.858105| |2.678374|2.540445|2.149466|2.009379|2.138140|2.523376|2.829824|4.860626|4.183850|6.498796|6.213284|7.483133|0.155578|13.685533|7.964909|6.893990|7.938814|13.764387|36.858105| |3.241864|3.244524|2.690148|2.541600|2.782659|3.415739|3.824715|6.730210|6.370507|10.193890|7.821747|12.914508|0.256893|7.639706|5.505839|4.095456|3.763003|4.273840|5.958561|53.358707| |2.685517|2.756446|2.390165|2.322695|2.556068|3.024867|3.190623|5.112775|4.589645|8.346234|4.862627|6.993450|0.193794|5.395894|4.770589|3.704991|3.289878|3.475678|4.305991|15.676224|388.023441| |2.441800|2.433157|2.138716|2.056437|2.205351|2.534633|2.701933|4.235830|3.570357|6.264167|3.889217|5.176869|0.134876|4.672832|4.227018|3.537106|3.264244|3.459288|4.093077|10.481585|94.633751|73.516695| |2.399727|2.514967|2.215733|2.201476|2.468581|2.910960|2.954012|4.662693|4.325807|8.459803|4.543106|6.666777|0.223867|5.412140|5.414538|4.055132|3.375465|3.374733|4.044446|10.377389|94.733630|13.572204|73.516695| |2.880715|3.059425|2.695145|2.655938|2.941192|3.441199|3.540738|5.327076|4.498818|8.503910|4.149582|4.942992|0.141280|3.794479|3.401495|2.787868|2.545626|2.697598|3.239709|9.542558|76.547501|13.107488|13.061303|36.858105| |2.796516|2.900164|2.604660|2.534518|2.711039|3.052144|3.186133|4.630693|3.642424|6.593714|3.414888|3.858377|0.105687|3.168272|2.850507|2.433174|2.283931|2.437508|2.855955|7.201906|49.640219|11.727144|8.949887|13.757150|36.858105| |2.761279|2.923374|2.714729|2.681167|2.836517|3.079931|3.137968|4.315128|3.255852|5.964767|2.942101|3.153452|0.087569|2.631205|2.399710|2.085578|1.970739|2.092451|2.409117|5.420864|33.702164|7.939218|6.878068|7.960475|13.760116|36.858105| |2.806449|3.115200|2.956489|3.030775|3.293808|3.524147|3.415675|4.508506|3.392970|6.467834|2.924068|3.057603|0.087398|2.514723|2.315565|2.002554|1.874816|1.975040|2.272507|4.990239|30.027426|6.619289|6.598342|6.948134|7.983177|13.776690|36.858105| |2.884803|3.306156|3.083896|3.238110|3.724535|4.151786|3.851083|5.125767|4.037328|8.204303|3.337523|3.509832|0.104246|2.790108|2.579230|2.184212|2.009387|2.103234|2.447978|5.581782|33.686487|6.820763|7.796765|7.966135|6.851072|7.889509|13.753624|36.858105| |2.923037|3.270130|2.923558|2.987271|3.450802|4.080179|3.936900|5.673139|4.849112|10.107210|4.077266|4.568287|0.139622|3.454776|3.164184|2.592648|2.343583|2.453271|2.919279|7.580743|49.513840|8.798619|11.310815|13.733441|7.894614|6.843768|7.977396|13.783530|36.858105| |2.561333|2.862895|2.874639|3.023845|3.183238|3.171746|3.003382|3.790771|2.752292|5.194097|2.385728|2.423487|0.069017|2.059380|1.919539|1.696771|1.604400|1.682623|1.898554|3.773462|21.674627|4.975089|4.962451|4.251926|4.780072|7.057265|10.957214|7.053551|4.779870|448.794386| |3.851826|5.122787|7.789434|13.115684|7.786451|5.134744|4.529641|4.623549|2.893900|5.156116|2.386790|2.114139|0.059019|1.826954|1.671698|1.500774|1.454036|1.551675|1.742680|2.919934|14.271914|3.214509|3.410424|2.285677|2.220923|2.384800|2.691629|2.805025|2.547257|22.658063|53.358707| |3.797498|4.683434|7.088782|8.390530|5.426428|4.096687|3.908024|4.154260|2.593160|4.531662|2.198887|1.954330|0.053967|1.711547|1.564306|1.416605|1.384345|1.482322|1.653931|2.715066|13.246663|3.029587|3.141125|2.101983|2.076200|2.229518|2.460096|2.499987|2.288532|20.878910|21.695811|73.516695| |3.174637|4.083372|5.426817|8.395332|7.077321|4.679195|3.903190|4.137773|2.692850|4.933070|2.230835|2.008458|0.056841|1.743032|1.615161|1.452093|1.397318|1.476611|1.648919|2.758676|13.714509|3.081356|3.326831|2.198676|2.122950|2.288357|2.621491|2.764683|2.485644|22.441339|21.714928|16.015355|73.516695| |17.510371|8.780541|5.927592|4.312155|3.942774|4.520858|6.553795|8.987960|4.587984|6.582376|4.154662|3.205427|0.081051|2.772207|2.334400|2.081999|2.107939|2.412175|2.831337|4.333599|18.398071|4.189985|4.163809|2.674843|2.557650|2.477990|2.503924|2.608236|2.699787|18.255951|4.626254|5.944478|5.108973|0.500000| |17.531152|8.799809|5.883107|4.299463|3.951057|4.554987|6.646024|9.167937|4.766180|6.879413|4.236867|3.437478|0.085933|2.885497|2.404940|2.120577|2.133943|2.447318|2.916196|5.028040|21.363434|4.893355|4.630341|3.232389|3.182609|3.095563|3.059556|3.095423|3.180108|21.827807|4.604020|5.898637|5.094428|0.300722|0.500000| |17.610420|8.882353|7.383781|4.808978|3.981406|4.166350|5.547046|6.630414|3.630978|5.565765|3.226648|2.681002|0.069173|2.332978|2.011628|1.810365|1.824537|2.053036|2.361201|3.788032|16.909472|3.918816|3.797761|2.564129|2.545804|2.561394|2.596232|2.610470|2.592546|19.623919|5.315248|7.222074|5.622931|0.303367|0.302862|0.500000| |7.060321|8.933083|17.783786|8.969221|5.656225|4.958235|5.643973|5.725642|3.277417|5.401214|2.754815|2.356178|0.063343|2.034728|1.808111|1.624165|1.603657|1.754339|1.992758|3.296532|15.430154|3.520231|3.564990|2.425738|2.393220|2.508423|2.683578|2.724575|2.577493|21.417162|9.834339|14.263499|8.862999|0.154378|0.152353|0.227874|0.500000| |3.540671|4.925165|5.644574|8.945921|17.787034|8.923549|5.640041|5.663714|3.757607|7.282501|2.896880|2.570112|0.074472|2.151822|1.984668|1.742331|1.648457|1.739129|1.979759|3.467442|17.087247|3.693872|4.209155|2.765297|2.544843|2.684432|3.167584|3.618945|3.295040|25.221461|9.762335|8.817770|14.112490|0.089921|0.090073|0.090737|0.124635|0.500000| |4.067511|5.612841|4.962702|5.686959|8.962262|17.845688|8.919920|9.650222|6.945874|15.286129|4.499466|3.796396|0.112853|2.962744|2.664387|2.246940|2.089493|2.222361|2.623474|4.916054|23.056940|4.709040|5.732408|3.648392|3.114574|3.086840|3.564891|4.423944|4.501247|25.095416|5.674363|6.054490|7.165333|0.106490|0.107440|0.095858|0.107783|0.215299|0.500000| |7.992319|7.601609|4.913165|4.098752|4.295267|5.775330|9.352053|26.138871|9.507644|10.911074|7.705406|5.009875|0.122344|3.899671|3.113966|2.637750|2.604529|3.012380|3.789179|6.549124|25.287392|5.428907|5.651466|3.589498|3.221479|2.979063|3.016942|3.303187|3.639580|20.611215|4.268518|5.168819|4.937380|0.239404|0.232655|0.152963|0.115652|0.098256|0.144820|0.500000| |4.403148|4.132130|3.187451|2.867834|3.073671|3.897235|4.878258|10.313634|8.803273|10.457126|17.568070|8.779975|0.174821|6.634262|4.550371|3.675376|3.665142|4.522654|6.567868|9.730401|31.514528|6.720655|6.978567|3.847954|3.327791|2.878090|2.798125|3.078769|3.645707|18.550069|3.204879|3.919881|3.857733|0.132246|0.136054|0.098976|0.079171|0.075404|0.109404|0.248542|0.500000| |3.557462|3.612961|2.914258|2.747818|3.059586|3.911576|4.472194|8.751342|9.032426|12.152217|17.541271|8.869697|0.211054|7.058562|5.257395|4.095043|3.856322|4.419063|6.004628|7.682957|28.342429|5.865353|7.028372|3.431985|2.882039|2.539731|2.553172|2.905902|3.451167|17.184416|3.099836|3.733394|3.813061|0.107440|0.102050|0.082471|0.071721|0.076981|0.116987|0.176494|0.303086|0.500000| |2.188998|2.240540|1.965595|1.934266|2.146471|2.524986|2.604031|4.229928|3.945042|7.245706|4.841584|7.061523|0.229468|8.925285|17.725922|8.923955|5.647797|4.959384|5.657351|7.187781|35.538828|7.493109|11.364429|3.584667|2.928556|2.473109|2.421175|2.750126|3.421045|16.028230|2.309027|2.801781|2.938255|0.062135|0.064262|0.054191|0.049860|0.057183|0.077422|0.082970|0.113737|0.135496|0.500000| |1.817969|1.813913|1.618463|1.580450|1.708970|1.946271|2.023397|3.192888|2.751431|4.860480|3.324591|4.097971|0.114795|5.635088|8.928554|17.720214|8.916590|5.651671|4.963141|4.722196|23.525219|5.650970|6.632529|2.558665|2.247375|1.948723|1.883002|2.053027|2.410754|12.930207|1.925519|2.373472|2.449597|0.052197|0.053030|0.045961|0.041888|0.045705|0.057953|0.064791|0.085676|0.096209|0.215803|0.500000| |1.825862|1.764025|1.567342|1.500768|1.587340|1.793619|1.915043|3.030625|2.501446|4.219115|3.090658|3.536400|0.091066|4.927867|5.641319|8.911597|17.719282|8.908164|5.645564|4.247713|20.016883|5.052375|5.134616|2.244730|2.047092|1.788922|1.703418|1.810576|2.078890|11.852294|1.833259|2.289807|2.306418|0.053156|0.053519|0.046504|0.041088|0.041971|0.052047|0.063672|0.085391|0.089248|0.124172|0.214675|0.500000| |2.223567|2.072934|1.802199|1.683398|1.755725|2.003423|2.219251|3.606398|2.901874|4.641169|3.769747|4.072411|0.096423|5.628702|4.958451|5.651874|8.908010|17.716107|8.929169|4.988422|21.527754|5.472672|5.132969|2.436759|2.252896|1.958315|1.842434|1.936654|2.219023|12.756681|2.031966|2.554997|2.516869|0.065753|0.066258|0.056179|0.047406|0.045571|0.056987|0.078841|0.113052|0.106249|0.107632|0.124148|0.214630|0.500000| |3.033548|2.791280|2.322514|2.130517|2.238693|2.649982|3.062834|5.358941|4.421222|6.559201|6.639321|6.894772|0.140015|8.865169|5.644689|4.960969|5.658163|8.971754|17.690132|8.185247|29.425571|7.052806|6.573076|3.256621|2.928760|2.484364|2.329813|2.480512|2.920333|15.663418|2.497226|3.112136|3.053661|0.090002|0.093324|0.073645|0.059988|0.056857|0.075057|0.121114|0.226697|0.169042|0.123996|0.107663|0.124450|0.217181|0.500000| |3.224107|3.098071|2.573820|2.390377|2.553460|3.064859|3.500137|6.061954|5.241454|8.115546|6.639041|9.103855|0.181730|7.211009|5.102196|4.032083|3.904893|4.646428|6.552916|25.895401|61.977694|14.038800|10.455618|5.834916|4.977509|3.770792|3.358262|3.576993|4.550348|20.887530|2.771908|3.411855|3.398261|0.088449|0.104125|0.077642|0.065419|0.064745|0.087641|0.127237|0.194237|0.139473|0.128653|0.093839|0.090176|0.112811|0.196238|0.500000| |2.645785|2.659411|2.385552|2.288865|2.407601|2.691303|2.859999|4.216773|3.291851|5.797766|3.233457|3.699617|0.098492|3.166899|2.844404|2.468024|2.349389|2.521725|2.925720|6.991838|47.454681|13.700203|8.317561|8.926059|17.762970|8.913155|5.664396|4.944363|5.633712|31.620320|2.755690|3.409066|3.427785|0.067945|0.084327|0.067501|0.061784|0.062704|0.075686|0.083788|0.089661|0.076292|0.079678|0.063118|0.058691|0.065207|0.083642|0.144077|0.500000| |2.596180|2.694698|2.544398|2.492320|2.571427|2.727916|2.801331|3.814350|2.817696|5.075274|2.593847|2.746388|0.075380|2.359338|2.162286|1.913694|1.830180|1.944688|2.206311|4.624712|27.822960|6.952642|5.780964|5.651950|8.902042|17.755771|8.923003|5.630425|4.939901|53.930964|3.077749|3.820357|3.847832|0.064654|0.080779|0.068258|0.066636|0.067756|0.074823|0.074566|0.071700|0.063031|0.061309|0.049861|0.046569|0.051133|0.063518|0.092287|0.214015|0.500000| |2.786749|3.288482|3.156833|3.458835|4.119426|4.447077|3.862210|4.935583|3.844907|8.054970|3.114351|3.188875|0.096127|2.569798|2.406135|2.052905|1.885585|1.960058|2.259765|4.803828|27.801239|5.712916|6.794086|5.654519|4.943899|5.631983|8.917623|17.758725|8.915001|53.926167|4.116522|4.691210|5.432190|0.070242|0.080831|0.070472|0.076810|0.115592|0.134498|0.087182|0.079162|0.077185|0.071694|0.054021|0.047448|0.050261|0.063379|0.085973|0.107434|0.124131|0.500000| |2.849843|3.227492|2.870346|2.971771|3.535231|4.298388|4.023708|5.918809|5.422428|12.547688|4.462086|5.063979|0.167732|3.733563|3.476242|2.786689|2.467257|2.552730|3.050177|7.642410|47.152588|8.070501|12.634870|8.899879|5.630092|4.941003|5.665519|8.936220|17.771358|31.646360|3.430908|3.988772|4.413082|0.074550|0.084421|0.069678|0.069687|0.094885|0.139861|0.103067|0.105656|0.106532|0.107579|0.072170|0.060419|0.063370|0.083244|0.122826|0.124068|0.107373|0.214763|0.500000| 2236.566050 -12321.448139 4556.052260 -235.345875 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