Version2.4 2021-04-30T04:28:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 31-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CS[P@]1(=O)NN2C[C@@H]3C=C(C(=C[C@@H]3C[C@@H]2CO1)F)Cl C39468512 RHF 6-31G(d) (6D,7F) CS[P@]1(=O)NN2C[C@@H]3C=C(C(=C[C@@H]3C[C@@H]2CO1)F)Cl C01[X(C11H15Cl1F1N2O2P1S1)] 96 C1 327 CS[P@@]1(=O)OC[C@@H]2N(N1)C[C@H]1[C@@H](C2)C=C(C(=C1)Cl)F CS[P@@]1(=O)OC[C@@H]2N(N1)C[C@H]1[C@@H](C2)C=C(C(=C1)Cl)F CS[P@]1(=O)NN2C[C@@H]3C=C(Cl)C(=C[C@@H]3C[C@@H]2CO1)F InChIKey=JGJXPQMDMBFZSB-ROJVYMNTSA-N InChI=1S/C11H15ClFN2O2PS/c1-19-18(16)14-15-5-8-3-10(12)11(13)4-7(8)2-9(15)6-17-18/h3-4,7-9H,2,5-6H2,1H3,(H,14,16)/t7-,8-,9+,18-/m0/s1 InChI=1/C11H15ClFN2O2PS/c1-19-18(16)14-15-5-8-3-10(12)11(13)4-7(8)2-9(15)6-17-18/h3-4,7-9H,2,5-6H2,1H3,(H,14,16)/t7-,8-,9+,18-/m0/s1/f/h14H CS[P@]1(=O)NN2C[C@@H]3C=C(C(=C[C@@H]3C[C@@H]2CO1)F)Cl C01[X(C11H15Cl1F1N2O2P1S1)] 96 C01 327 CS[P@@]1(=O)OC[C@@H]2N(N1)C[C@H]1[C@@H](C2)C=C(C(=C1)Cl)F CS[P@@]1(=O)OC[C@@H]2[N@@](N1)C[C@H]1[C@@H](C2)C=C(C(=C1)Cl)F CS[P@]1(=O)NN2C[C@@H]3C=C(Cl)C(=C[C@@H]3C[C@@H]2CO1)F InChIKey=JGJXPQMDMBFZSB-ROJVYMNTSA-N InChI=1S/C11H15ClFN2O2PS/c1-19-18(16)14-15-5-8-3-10(12)11(13)4-7(8)2-9(15)6-17-18/h3-4,7-9H,2,5-6H2,1H3,(H,14,16)/t7-,8-,9+,18-/m0/s1 InChI=1/C11H15ClFN2O2PS/c1-19-18(16)14-15-5-8-3-10(12)11(13)4-7(8)2-9(15)6-17-18/h3-4,7-9H,2,5-6H2,1H3,(H,14,16)/t7-,8-,9+,18-/m0/s1/f/h14H 1985.1532090230 -1981.0441537 1-A 7686.2307 84 243 327 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83600 -91.94142 -80.08026 -26.32446 -20.60380 -20.51650 -15.62170 -15.60920 -11.34483 -11.31492 -11.30823 -11.28481 -11.28313 -11.26850 -11.26711 -11.26622 -11.25887 -11.25056 -11.24897 -10.56925 -8.95580 -8.03871 -8.03522 -8.03520 -7.61032 -6.63859 -6.63716 -6.63525 -5.50827 -5.50751 -5.50719 -1.64397 -1.43396 -1.33260 -1.31052 -1.20453 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2.140366D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CS[P@]1(=O)NN2C[C@@H]3C=C(C(=C[C@@H]3C[C@@H]2CO1)F)Cl C39468512 RHF 6-31G(d) (6D,10F) C1 324.026444 |X|Y|Z| 35.672923 24.366348 76.288576 40.475872 14 6 7 8 15 10 2 1 1 |36.858105| |10.435136|388.023441| |6.359520|64.902997|332.344906| |6.092639|45.691933|82.088090|73.516695| |4.318033|44.916797|71.164644|12.855987|53.358707| |3.773839|40.099876|45.116928|8.664740|17.954841|53.358707| |3.016897|29.433276|30.669315|6.832072|11.159136|17.815262|36.858105| |2.604569|24.513119|23.325707|5.359310|6.989817|10.501149|12.495602|36.858105| |2.308977|20.952440|19.990871|4.793212|5.849931|7.688582|9.019150|17.478238|0.500000| |2.645793|25.177459|21.486090|4.948592|5.929818|8.392585|7.507921|12.576118|0.251093|36.858105| |2.371291|21.650446|18.143985|4.270152|4.690511|6.238046|5.096545|7.763184|0.183828|14.431916|36.858105| |2.142240|18.941505|16.601208|3.960180|4.231754|5.518635|4.467300|6.787426|0.171265|7.875786|12.921772|36.858105| |2.168695|19.129953|17.676397|4.199803|4.584961|6.069940|4.949006|7.608519|0.188528|6.704262|7.802263|14.470298|36.858105| |2.474739|22.553954|22.065508|5.083118|6.131907|8.888641|7.574622|12.404279|0.247117|7.565991|6.691135|7.781886|12.597869|36.858105| |2.311494|20.484253|20.958045|4.970947|5.849394|7.756953|6.834356|8.933117|0.224356|5.565884|4.982967|5.818556|8.954223|17.538559|0.500000| |2.880982|26.786919|26.677536|5.843064|6.987709|10.597562|6.629472|7.550468|0.153698|6.023579|5.433154|5.796449|7.580741|12.396844|0.246828|36.858105| |3.446444|33.355071|39.064562|7.856890|11.036635|17.708906|7.893505|6.502169|0.137327|5.097603|4.244906|4.139462|4.907424|7.461945|0.186851|12.456646|36.858105| |3.110896|28.273276|35.509041|7.769805|10.194441|12.365719|7.130249|5.720765|0.130944|4.288122|3.641237|3.673352|4.467707|6.674496|0.195812|8.785232|17.463480|0.500000| |4.131088|38.976849|45.641643|8.788531|9.127974|10.620116|5.077768|4.418869|0.099742|3.960287|3.505239|3.403141|3.820349|4.918881|0.125176|7.673056|12.499912|0.247145|36.858105| |5.096518|45.627004|75.225175|13.254687|10.374054|9.055388|4.507803|3.687893|0.086801|3.337023|2.921880|2.784336|3.050096|3.816365|0.101218|5.062036|7.783327|0.194848|13.412016|73.516695| |1.908565|16.371070|14.139432|3.448598|3.488057|4.322450|3.415501|4.645391|0.124594|5.339365|8.018538|14.395902|8.255621|5.169119|0.120258|4.287049|3.261159|0.082385|2.829979|4.218478|97.533100| |2.240086|19.842927|15.690503|3.780644|3.841161|4.746329|3.662505|4.656607|0.118554|7.093951|10.979949|6.927491|4.796102|4.189761|0.095395|3.830158|3.226434|0.078188|2.886021|4.433081|14.742724|448.794386| |17.638548|55.757634|37.100645|10.111111|5.425403|4.852035|2.837041|2.488837|0.061252|2.502170|2.278371|2.098051|2.143529|2.433185|0.063439|2.888481|3.438893|0.086742|4.342601|9.679637|4.227150|17.215270|0.500000| |17.668194|56.013202|39.108320|12.608109|5.823263|4.841828|2.916923|2.477485|0.061868|2.472885|2.202146|2.000473|2.037685|2.335700|0.061524|2.663331|3.217478|0.083077|3.721741|8.390715|4.016752|16.599733|0.299186|0.500000| |17.623024|57.238506|30.057825|8.163556|4.952856|4.515686|2.740293|2.426489|0.060218|2.526274|2.295021|2.057747|2.050434|2.292937|0.059167|2.624844|3.020941|0.075623|3.515691|7.203528|4.171223|17.876243|0.300063|0.298891|0.500000| |4.152138|42.277616|52.977166|11.693440|25.892257|12.854659|7.858744|4.899116|0.118456|4.291981|3.346916|2.951353|3.119337|4.037519|0.107166|4.291434|5.916970|0.155266|5.018484|9.943157|5.525656|22.419162|0.102764|0.117489|0.099597|0.500000| |3.043344|29.732142|29.143635|6.734125|10.230440|12.541826|17.552718|8.879333|0.213690|7.040833|4.742488|3.952688|4.110114|5.515747|0.140194|4.937183|5.704878|0.145411|4.226048|7.083114|7.044372|29.067606|0.077585|0.082726|0.077734|0.241635|0.500000| |2.771469|25.646285|28.627182|6.729800|10.215936|12.347758|17.468626|8.850371|0.222955|5.504180|4.161374|3.914785|4.517957|6.793217|0.200636|5.822288|7.119681|0.214300|4.668667|7.646018|6.955934|24.905799|0.073273|0.075913|0.069514|0.198096|0.301808|0.500000| |2.838843|27.605041|22.324090|5.154772|6.119255|8.188578|6.995066|8.475086|0.190943|17.735417|9.142596|5.589486|4.872210|5.509815|0.122641|4.904723|4.600388|0.108007|3.758191|5.871884|9.633189|53.650855|0.072984|0.073696|0.076052|0.128716|0.212078|0.141285|0.500000| |1.985252|17.039554|15.917976|3.858019|4.021069|5.069788|4.030075|5.502407|0.145608|4.868258|5.571982|9.191707|17.728910|8.447433|0.214062|6.170285|4.235890|0.111997|3.447872|4.962385|16.760729|31.820327|0.055043|0.052048|0.052187|0.075918|0.094858|0.107321|0.106191|0.500000| |3.019403|28.577790|25.837584|5.617907|6.393679|9.500257|5.746237|6.722953|0.137688|6.533424|6.231877|6.261096|7.099995|8.854803|0.174485|17.565568|8.888235|0.173461|7.196727|8.524426|10.435458|35.838347|0.083941|0.075826|0.077561|0.112093|0.128231|0.133129|0.149239|0.157080|0.500000| |2.649246|23.414867|23.542563|5.359447|5.779838|7.671183|4.961944|5.506013|0.124401|4.597001|4.444411|5.084069|6.831475|8.826817|0.217427|17.544043|8.880504|0.214762|6.983499|8.341621|9.073688|26.800664|0.075342|0.068291|0.067187|0.099722|0.108649|0.130788|0.107353|0.177198|0.302820|0.500000| |4.460787|43.948297|40.490464|7.910924|7.834466|9.514468|4.682641|4.285922|0.095993|4.147232|3.742382|3.535846|3.803774|4.645950|0.112826|7.112537|8.850298|0.173983|17.599168|16.556532|6.654212|25.385303|0.130319|0.106461|0.107683|0.127804|0.112360|0.114173|0.111035|0.094118|0.222052|0.174612|0.500000| |3.560658|30.583669|34.262127|7.462893|6.871198|7.672729|4.184217|3.841852|0.089593|3.434494|3.164747|3.206005|3.667492|4.523587|0.119428|6.905290|8.851802|0.216563|17.647141|16.900099|6.135745|21.187803|0.107082|0.090293|0.085744|0.111149|0.097770|0.111652|0.089096|0.095576|0.174748|0.206764|0.300423|0.500000| 1979.474786 -8659.040813 2891.310624 -177.942106 -3966.197509 1985.153352 -1981.044157 2.000793 BC42D0D04C000001 430F2B568452FFB2 4297BF7EDEB92457 414FCD4200000001 C010000000000000 424B9B9A3B34FFFE