Version2.2 2021-02-18T22:20:32Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 04-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(s1)S(=O)(=O)N2CCN(CC2)c3cc(c(cc3[N+](=O)[O-])C(F)(F)F)Cl C15142622 RHF 6-31G(d) (6D,7F) Cc1ccc(s1)S(=O)(=O)N2CCN(CC2)c3cc(c(cc3[N+](=O)[O-])C(F)(F)F)Cl C01[X(C16H15Cl1F3N3O4S2)] 126 C1 477 Cc1ccc(s1)S(=O)(=O)N1CCN(CC1)c1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F Cc1ccc(s1)S(=O)(=O)N1CCN(CC1)c1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F Cc1sc(cc1)[S](=O)(=O)N2CCN(CC2)c3cc(Cl)c(cc3[N+]([O-])=O)C(F)(F)F InChIKey=FOGVVXLSZOFQEX-UHFFFAOYSA-N InChI=1S/C16H15ClF3N3O4S2/c1-10-2-3-15(28-10)29(26,27)22-6-4-21(5-7-22)13-9-12(17)11(16(18,19)20)8-14(13)23(24)25/h2-3,8-9H,4-7H2,1H3 InChI=1/C16H15ClF3N3O4S2/c1-10-2-3-15(28-10)29(26,27)22-6-4-21(5-7-22)13-9-12(17)11(16(18,19)20)8-14(13)23(24)25/h2-3,8-9H,4-7H2,1H3 Cc1ccc(s1)S(=O)(=O)N2CCN(CC2)c3cc(c(cc3[N+](=O)[O-])C(F)(F)F)Cl C01[X(C16H15Cl1F3N3O4S2)] 126 C01 477 Cc1ccc(s1)S(=O)(=O)N1CCN(CC1)c1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F FC([C]1[CH][C]([C]([CH][C]1Cl)[N@@]1CCN(CC1)S(=O)(=O)C1=[CH][CH]=[C](S1)C)[N]([O])[O])(F)F Cc1sc(cc1)[S](=O)(=O)N2CCN(CC2)[C]3[CH][C](Cl)[C]([CH][C]3N([O])[O])C(F)(F)F InChIKey=FOGVVXLSZOFQEX-UHFFFAOYSA-N InChI=1S/C16H15ClF3N3O4S2/c1-10-2-3-15(28-10)29(26,27)22-6-4-21(5-7-22)13-9-12(17)11(16(18,19)20)8-14(13)23(24)25/h2-3,8-9H,4-7H2,1H3 InChI=1/C16H15ClF3N3O4S2/c1-10-2-3-15(28-10)29(26,27)22-6-4-21(5-7-22)13-9-12(17)11(16(18,19)20)8-14(13)23(24)25/h2-3,8-9H,4-7H2,1H3 3423.6706679402 -2630.0199765 1-A 19558.0204 120 357 477 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.86122 -92.21699 -91.99231 -26.35976 -26.35258 -26.35255 -20.62217 -20.61973 -20.55725 -20.55667 -15.87448 -15.60903 -15.59818 -11.52949 -11.36011 -11.34083 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.04831 0.08115 0.09211 0.12910 0.16418 0.17022 0.20232 0.21480 0.21951 0.23066 0.24459 0.25179 0.25685 0.26408 0.27363 0.27786 0.28620 0.28792 0.29236 0.30118 0.30581 0.31159 0.31416 0.31997 0.32654 0.33108 0.33510 0.34272 0.35198 0.36292 0.37471 0.38416 0.38718 0.39565 0.39626 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4962.98 0.337885 0.362985 0.363930 0.278787 -2629.682091 -2629.656991 -2629.656047 -2629.741190 2.855710D-04 MUNgauss RevisionA2.1 retrievium 18-Feb-2021 DUDE Cc1ccc(s1)S(=O)(=O)N2CCN(CC2)c3cc(c(cc3[N+](=O)[O-])C(F)(F)F)Cl C15142622 RHF 6-31G(d) (6D,10F) C1 469.014462 |X|Y|Z| 48.977234 29.413012 127.648533 56.865631 18 6 7 16 14 2 2 |36.858105| |12.686296|36.858105| |7.437880|14.113547|36.858105| |5.039858|8.204727|13.315430|36.858105| |4.828041|7.697677|8.253449|14.138908|36.858105| |6.769459|10.997454|7.454696|7.430822|10.979682|388.023441| |3.378141|4.530986|4.758768|6.902264|10.855940|44.189453|388.023441| |3.189317|4.059342|3.949668|5.022248|7.410124|42.178015|94.874666|73.516695| |2.956265|3.847655|4.348970|6.417251|7.454993|32.461502|94.886984|13.571064|73.516695| |3.035677|3.871178|3.987707|5.242862|6.953688|35.899059|82.636148|13.765278|13.754845|53.358707| |3.026041|3.699054|3.556935|4.243489|5.575635|35.689307|50.691531|11.720961|8.880712|17.740122|36.858105| |2.483559|2.900555|2.839732|3.280566|3.928639|25.617141|34.506293|8.173262|7.046606|10.703256|12.523267|36.858105| |2.405443|2.800657|2.826484|3.255506|3.678550|23.266831|30.555235|6.709300|6.703942|9.272278|7.852401|13.070797|53.358707| |2.399364|2.857423|3.010287|3.620649|3.974188|23.196317|34.510647|7.010947|8.159843|10.688250|6.642025|7.886190|17.724012|36.858105| |2.870149|3.602526|3.909208|5.078798|5.704100|29.771094|50.829151|8.879432|11.604872|17.724116|7.768632|6.635328|10.644913|12.539135|36.858105| |2.085793|2.353912|2.368785|2.644799|2.896848|18.938838|23.264550|5.309055|5.315070|6.197800|5.127591|7.830463|18.402654|7.861317|5.128594|36.858105| |1.853304|2.069325|2.074313|2.308446|2.533740|16.701478|20.772407|4.916969|4.823098|5.264755|4.307837|6.489802|10.588243|5.798963|4.083224|13.681527|36.858105| |1.660858|1.822033|1.824241|1.993685|2.150503|14.408211|17.149810|4.101941|4.044666|4.118478|3.311770|4.474163|6.976146|4.213538|3.199615|7.863605|13.800081|36.858105| |1.631960|1.771407|1.775201|1.911499|2.029483|13.730832|15.688135|3.714958|3.712333|3.705346|2.959062|3.784168|6.121329|3.763826|2.946882|6.737219|7.899722|13.681056|36.858105| |1.783666|1.939570|1.948162|2.088106|2.201168|14.893950|16.674816|3.874923|3.919776|3.990882|3.192289|4.014846|6.975178|4.190702|3.274891|7.847978|6.929774|8.012778|13.795325|36.858105| |2.027052|2.245186|2.261722|2.459121|2.617785|17.459712|19.955521|4.540489|4.620379|5.009839|4.052869|5.283334|10.605677|5.761597|4.250584|13.684821|8.046844|6.950408|7.935805|13.793154|36.858105| |2.236024|2.470588|2.500444|2.673358|2.785536|18.693676|20.233810|4.506104|4.671179|4.983564|3.955628|4.617895|8.944868|5.357835|4.383249|7.648352|5.107215|4.539094|5.152528|7.909675|13.063710|53.358707| |2.186163|2.354691|2.348003|2.440995|2.527369|17.538831|17.887846|4.063302|4.115448|4.226632|3.408695|3.838975|6.633831|4.052404|3.546526|5.539605|4.179472|3.957060|4.677086|6.986023|8.426684|21.720979|73.516695| |2.412705|2.722540|2.825351|3.066024|3.131804|20.296429|22.491149|4.830577|5.259349|5.586718|4.178286|4.598559|9.174612|6.307673|5.334677|6.597596|4.509072|3.879439|4.150253|5.626525|8.356874|21.769398|16.010867|73.516695| |1.457923|1.561851|1.563611|1.663995|1.749557|11.952541|13.354933|3.193544|3.191334|3.047926|2.403688|2.927303|4.512473|2.914794|2.395160|4.391412|4.996106|7.475806|12.609036|7.631465|5.044973|5.292801|6.718464|5.791580|36.858105| |1.444086|1.534704|1.537705|1.618979|1.684300|11.576850|12.611520|2.997572|3.018465|2.847483|2.233349|2.641229|4.107247|2.687783|2.259654|3.852452|4.016132|5.230356|8.158860|7.169112|4.718108|5.367146|7.174654|5.817338|14.411091|97.533100| |1.405267|1.494999|1.482591|1.569453|1.661544|11.508201|12.671573|3.080060|3.004500|2.858783|2.288954|2.769873|4.076821|2.603307|2.189776|3.816078|4.432187|6.339247|8.118364|5.603694|4.155282|4.518645|5.869796|5.003363|14.443137|20.161894|97.533100| |1.365060|1.465626|1.478773|1.580789|1.652292|11.168564|12.705670|3.034684|3.083866|2.865892|2.208821|2.653606|4.066941|2.743854|2.260156|3.817665|4.428233|6.334508|8.119820|5.596101|4.159612|4.517565|5.614955|5.179222|14.439790|20.164367|20.124544|97.533100| |1.480376|1.612455|1.611275|1.755943|1.893438|12.750055|15.211494|3.726662|3.631462|3.508266|2.777779|3.565551|5.076184|3.284359|2.637523|4.779661|7.143580|10.995285|6.966489|4.767574|4.259747|4.373268|5.194917|5.124246|6.094467|9.657307|13.769994|13.767063|448.794386| |17.563151|8.870362|5.841312|4.361628|4.352014|44.085976|22.632149|5.559055|4.962024|3.822225|2.818814|2.327037|3.017381|2.203460|2.600560|1.936696|1.745912|1.570825|1.535467|1.660140|1.869539|2.760370|3.528453|3.843567|1.379320|3.063190|3.010587|2.913921|11.367987|0.500000| |17.561969|8.869095|5.838777|4.357129|4.347826|43.909488|22.632865|5.384302|4.888686|4.071279|3.088164|2.559110|3.378214|2.419200|2.841932|2.165499|1.912695|1.718636|1.699641|1.869738|2.125432|3.221621|4.172048|4.491405|1.517402|3.395153|3.298662|3.172382|12.220226|0.301644|0.500000| |17.592277|8.951199|7.066746|4.655561|4.169123|36.366472|21.446473|4.983727|4.871053|3.722507|2.678569|2.252978|3.027201|2.246063|2.662110|1.952344|1.737976|1.570101|1.553226|1.699967|1.917859|2.896863|3.714515|4.104499|1.396477|3.129716|3.018693|2.954047|11.255892|0.301301|0.301321|0.500000| |6.628007|8.914367|17.745598|8.612540|5.740769|37.696935|27.406593|5.802407|6.606612|4.564973|3.013599|2.502279|3.453471|2.715291|3.410186|2.174404|1.913897|1.704359|1.673462|1.837907|2.108807|3.193056|3.952343|4.716300|1.487367|3.313768|3.166790|3.177719|12.129651|0.146323|0.146212|0.205305|0.500000| |4.020721|5.713187|8.574350|17.764938|8.936609|37.644230|45.270503|8.054075|12.618771|6.788418|3.866826|3.122009|4.328889|3.695517|5.189529|2.608759|2.288521|1.981785|1.899221|2.068530|2.426495|3.570715|4.215726|5.415559|1.656365|3.623995|3.491960|3.571694|14.052130|0.099052|0.098847|0.107862|0.201174|0.500000| |3.430440|4.193115|3.907155|4.471959|5.793041|40.574992|43.331098|9.792810|7.816253|12.289208|17.525117|8.888459|9.619352|5.792976|6.932180|4.858972|3.928373|3.124051|2.896507|3.219347|4.117812|5.819397|6.686414|8.057543|2.368930|5.044712|5.073955|4.840298|20.765306|0.086873|0.099810|0.083181|0.091057|0.109310|0.500000| |2.984927|3.598168|3.364556|3.943364|5.313885|36.422194|49.406451|14.132875|8.443418|12.474807|17.667249|8.898994|7.716614|4.983303|5.658187|4.195108|3.782305|3.003399|2.667778|2.804152|3.404162|4.470359|5.202137|6.031118|2.216402|4.621345|4.834775|4.609303|21.057332|0.079246|0.084119|0.072584|0.079060|0.098735|0.299592|0.500000| |2.407945|2.736079|2.618548|2.920672|3.455421|23.989207|28.469858|7.067385|5.868002|7.720869|8.916942|17.591561|12.465859|5.691580|4.956569|7.334792|6.416768|4.635183|3.954819|4.162481|5.301684|6.215512|7.056031|7.599273|3.065283|6.207742|6.685296|6.100120|29.603721|0.063052|0.070052|0.060506|0.064580|0.076334|0.217891|0.212411|0.500000| |2.259908|2.626736|2.596958|3.024055|3.596456|23.040240|33.403625|8.238341|7.089403|9.622220|8.920795|17.488389|12.189197|7.047587|5.814586|6.664617|6.582774|4.517861|3.638744|3.660578|4.535612|5.247579|5.792438|6.841863|2.858829|5.696053|6.134045|5.966532|30.612809|0.059606|0.063849|0.057322|0.064064|0.081403|0.174532|0.219186|0.300216|0.500000| |2.281808|2.677084|2.861329|3.362576|3.513281|20.815276|28.510281|5.852069|7.036225|7.725403|4.972093|5.699073|12.448607|17.668669|8.937058|7.378885|5.375054|4.168218|3.912855|4.517214|6.226576|8.249952|7.833774|13.785937|3.039045|6.414539|5.950628|6.483928|25.674174|0.057877|0.064035|0.060252|0.073355|0.097141|0.130123|0.109411|0.127565|0.143481|0.500000| |2.188852|2.586490|2.723221|3.284033|3.617973|21.103561|33.226704|6.983590|8.237093|9.556689|5.807474|7.090053|12.276219|17.475086|8.882436|6.753246|5.898357|4.270832|3.641908|3.820280|4.873684|5.843494|6.047851|8.462570|2.860261|5.815890|5.785989|6.207407|27.956210|0.056661|0.060771|0.057056|0.068636|0.094423|0.133477|0.130882|0.144142|0.210385|0.300222|0.500000| |2.738113|3.442763|3.900591|5.254046|5.488782|27.319194|49.568394|8.406320|13.941755|12.473546|5.660211|4.991255|7.701884|8.915334|17.661780|4.202402|3.537481|2.868855|2.655573|2.902257|3.608052|5.049890|5.466807|7.991820|2.207128|4.702927|4.535831|4.772693|19.541387|0.069303|0.073807|0.071724|0.096351|0.162905|0.141836|0.127612|0.109325|0.131487|0.212276|0.218646|0.500000| |3.200003|4.053717|4.436168|5.591465|5.966194|32.140042|43.535185|7.877669|9.652205|12.288674|6.917078|5.757765|9.536781|8.897645|17.532003|4.841724|3.736269|3.017272|2.877932|3.300706|4.323985|6.605964|7.020862|11.146722|2.355954|5.099187|4.839964|4.945413|19.762637|0.078475|0.089008|0.082610|0.107178|0.153453|0.203155|0.141803|0.129058|0.133112|0.218919|0.174198|0.299409|0.500000| |1.842205|2.069776|2.072237|2.332051|2.596447|16.981418|22.038592|5.319794|5.113278|5.580374|4.544360|7.001249|9.684860|5.687312|4.117112|8.926047|17.779099|9.003734|5.650037|4.986613|5.692381|5.619374|6.165190|6.825972|4.085755|7.519516|8.560183|8.546874|55.413000|0.048570|0.052417|0.047785|0.052804|0.064272|0.109563|0.114039|0.184261|0.230593|0.137499|0.175789|0.100185|0.100878|0.500000| |1.733923|1.863519|1.872083|1.977971|2.057895|14.058941|15.252408|3.543204|3.603552|3.560840|2.819643|3.377901|5.685078|3.569387|2.924922|5.631213|4.988778|5.676078|8.938616|17.802105|8.994145|10.100368|13.653693|9.424774|7.085061|18.670711|11.851299|11.785095|31.446952|0.044740|0.050693|0.046227|0.049515|0.054419|0.080490|0.069491|0.097391|0.085510|0.108386|0.090070|0.073047|0.083678|0.108218|0.500000| 2627.021727 -13064.815620 4633.625609 -249.522641 -6053.690925 3423.670914 -2630.020011 2.001141 4061FFFFFFFFFFED 44C998BA03FAF5F6 444B4D933772176D 41928210FFFFFFFF BC01B578BFFFFFFC 43012EE60C69BD10