Version2.4 2021-05-20T01:04:26Z 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 COCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc(cc2)Cl)c3ccc(cc3)Cl C09375289 RHF 6-31G(d) (6D,7F) COCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc(cc2)Cl)c3ccc(cc3)Cl C01[X(C21H18Cl2N1O4)] 132 C1 464 COCCCN1[C@H](c2ccc(cc2)Cl)C(=C(C1=O)[O-])C(=O)c1ccc(cc1)Cl COCCCN1[C@H](c2ccc(cc2)Cl)C(=C(C1=O)[O-])C(=O)c1ccc(cc1)Cl COCCCN1[C@H](c2ccc(Cl)cc2)C(=C([O-])C1=O)C(=O)c3ccc(Cl)cc3 InChIKey=XPVCBLACBINRAV-GOSISDBHSA-M InChI=1S/C21H19Cl2NO4/c1-28-12-2-11-24-18(13-3-7-15(22)8-4-13)17(20(26)21(24)27)19(25)14-5-9-16(23)10-6-14/h3-10,18,26H,2,11-12H2,1H3/p-1/t18-/m1/s1 InChI=1/C21H19Cl2NO4/c1-28-12-2-11-24-18(13-3-7-15(22)8-4-13)17(20(26)21(24)27)19(25)14-5-9-16(23)10-6-14/h3-10,18,26H,2,11-12H2,1H3/p-1/t18-/m1/s1/fC21H18Cl2NO4/h26h/q-1 COCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc(cc2)Cl)c3ccc(cc3)Cl C01[X(C21H18Cl2N1O4)] 132 C01 464 COCCCN1[C@H](c2ccc(cc2)Cl)C(=C(C1=O)[O-])C(=O)c1ccc(cc1)Cl COCCCN1[C@H]([C]2[CH][CH][C]([CH][CH]2)Cl)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]([CH][CH]1)Cl COCCCN1[C@H]([C]2[CH][CH][C](Cl)[CH][CH]2)[C](C(=O)[C]3[CH][CH][C](Cl)[CH][CH]3)C(=O)C1=O InChIKey=JTURVGWIDORWAB-GOSISDBHSA-N InChI=1S/C21H18Cl2NO4/c1-28-12-2-11-24-18(13-3-7-15(22)8-4-13)17(20(26)21(24)27)19(25)14-5-9-16(23)10-6-14/h3-10,18H,2,11-12H2,1H3/t18-/m1/s1 InChI=1/C21H18Cl2NO4/c1-28-12-2-11-24-18(13-3-7-15(22)8-4-13)17(20(26)21(24)27)19(25)14-5-9-16(23)10-6-14/h3-10,18H,2,11-12H2,1H3/t18-/m1/s1 2839.8576699432 -2078.6117164 1-A 14209.9027 109 355 464 |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| -104.74810 -104.74766 -20.48675 -20.40390 -20.38206 -20.36777 -15.47205 -11.21507 -11.21506 -11.20897 -11.20335 -11.19489 -11.18533 -11.17186 -11.16795 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12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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 10174.0324 18592.8517 23606.9787 0.99968 0.01682 -0.01905 -0.01689 0.99985 -0.00343 0.01899 0.00375 0.99981 1 0.00851 0.00466 0.00367 0.17739 0.09707 0.07645 23.94 29.74 32.61 57.85 70.09 73.89 76.14 94.86 105.36 136.49 149.43 176.15 187.41 208.93 222.75 255.48 278.66 307.40 353.24 355.47 396.87 409.84 437.23 458.66 494.93 519.91 535.96 543.28 574.09 616.63 663.45 664.74 698.40 719.92 748.73 769.60 838.85 843.99 892.55 951.12 993.00 995.78 1068.04 1078.22 1109.06 1144.51 1163.60 1190.11 1228.83 1252.36 1268.26 1308.90 1320.10 1349.94 1357.68 1360.10 1381.23 1389.22 1521.98 1546.31 1561.51 1579.61 1585.02 1585.73 1593.71 1600.52 1628.51 1661.46 1688.61 1702.91 1707.59 1719.92 1730.79 1770.85 1835.54 1838.54 1853.29 1859.86 1863.84 1866.86 1871.35 1877.43 1920.75 1946.44 1956.94 1982.65 2019.21 2053.66 2059.55 2074.81 2076.59 2140.87 2154.76 2199.64 2224.97 2246.75 2269.49 2286.50 2299.58 2352.29 2358.10 2366.98 2374.91 2386.30 2396.21 2399.30 2423.67 2535.62 2552.15 2587.55 2590.80 2604.41 2803.48 2828.27 4521.06 4549.47 4554.61 4566.82 4610.33 4619.53 4664.71 4674.74 4731.44 4745.65 4836.47 4855.45 4868.74 4869.04 4881.28 4881.94 4892.67 4895.91 0.376341 0.401127 0.402072 0.316794 -2078.235375 -2078.210589 -2078.209645 -2078.294922 2.860205D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE COCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc(cc2)Cl)c3ccc(cc3)Cl C09375289 RHF 6-31G(d) (6D,10F) C1 418.061289 |X|Y|Z| 93.055603 63.414404 39.102841 61.335643 18 6 7 17 1 |36.858105| |13.734708|73.516695| |8.147381|24.201354|36.858105| |5.210356|14.232397|12.545446|36.858105| |3.922305|9.054426|7.556088|12.451647|36.858105| |3.120252|6.959376|4.988203|7.656315|13.193375|53.358707| |2.667156|5.727108|3.898431|5.293503|7.454626|17.780918|36.858105| |2.580714|5.402412|3.732816|4.715914|6.908327|12.527917|17.497810|0.500000| |2.281746|4.796615|3.122453|4.050966|5.112608|11.134327|12.526467|0.241008|36.858105| |2.330466|4.925582|3.186088|4.174362|5.116537|11.104898|7.905895|0.167814|13.447886|36.858105| |2.821485|6.159767|4.174013|5.900886|7.802062|19.145298|8.083404|0.173965|8.087348|12.368905|36.858105| |2.944616|6.398524|4.281845|5.757823|6.787419|11.447244|5.437254|0.129147|5.410914|7.722194|15.862108|73.516695| |2.109092|4.378468|2.755048|3.455099|3.985903|7.493669|5.284790|0.122816|7.886235|15.785787|7.969552|11.710890|73.516695| |1.974408|4.052744|2.566700|3.159363|3.761150|6.980253|7.284927|0.175497|13.354465|7.563169|5.084901|6.949656|10.989778|36.858105| |1.797872|3.653640|2.267108|2.737660|3.133014|5.552609|5.100721|0.125760|8.074644|6.406519|4.302671|6.225668|11.030299|15.701946|73.516695| |1.888907|3.820016|2.418210|2.880655|3.418930|5.847584|6.244572|0.174790|7.516175|4.931847|3.939672|5.632440|7.428430|12.490801|14.610641|36.858105| |1.754649|3.516371|2.175276|2.543469|2.879609|4.702730|4.646393|0.126973|5.214544|3.845932|3.193759|4.734379|6.082677|7.576268|11.735744|13.700562|36.858105| |1.651367|3.260555|2.006777|2.282671|2.558910|3.988564|3.775932|0.108255|3.927840|3.069040|2.680605|4.078282|4.922550|5.013718|8.050290|7.885215|13.776831|36.858105| |1.654819|3.240745|2.017640|2.260134|2.581621|3.934405|3.693042|0.112366|3.684211|2.909449|2.610577|3.997893|4.635128|4.432697|6.912283|6.866365|7.991076|13.768060|36.858105| |1.759324|3.458902|2.196715|2.473565|2.931573|4.504880|4.321687|0.140297|4.249302|3.285318|2.956722|4.474727|5.132293|4.976341|7.352931|7.879598|6.880754|7.914591|13.808132|36.858105| |1.888937|3.776275|2.428041|2.822559|3.452265|5.635617|5.823574|0.191209|6.063320|4.304735|3.699699|5.393996|6.495187|7.465725|9.848445|13.730161|7.982344|6.883035|7.991595|13.729319|36.858105| |1.506912|2.899882|1.783243|1.942483|2.168993|3.182721|2.825275|0.085478|2.763552|2.301918|2.129079|3.350098|3.740960|3.147633|5.120022|4.206095|4.762605|7.013288|10.856175|7.021284|4.761093|448.794386| |2.741336|5.922632|3.870627|5.167721|6.043885|10.539783|12.442455|0.250133|7.391240|5.365569|5.456861|7.424262|7.243386|5.876405|7.896468|5.703697|4.858919|4.027326|3.789330|4.115914|5.046663|23.570680|36.858105| |2.675556|5.603281|3.631955|4.417329|5.025023|7.415197|7.499982|0.206696|5.136399|3.953241|4.059587|5.913990|5.676673|4.616241|6.486895|5.138353|4.680667|4.251201|4.167362|4.442356|4.969424|26.500462|13.762228|36.858105| |2.589786|5.328060|3.278405|3.797038|3.932471|5.547648|4.975936|0.133985|3.903870|3.196219|3.261138|4.960712|4.798927|3.698831|5.530652|4.101423|4.114734|3.933716|3.749213|3.714274|3.885869|25.359537|7.866772|13.700941|36.858105| |2.572206|5.343927|3.153245|3.701562|3.604872|5.178235|4.419016|0.111694|3.696821|3.133936|3.169351|4.881420|4.790428|3.518055|5.446518|3.686274|3.808874|3.532152|3.213582|3.120388|3.322410|21.997564|6.852658|7.996612|13.846213|36.858105| |2.629643|5.617417|3.300968|4.104011|3.918139|5.944032|4.986276|0.116743|4.307322|3.703324|3.705098|5.620548|5.615161|3.980224|6.194879|3.869286|3.898498|3.396801|3.024541|2.992480|3.334628|20.203553|7.880728|6.897061|7.922682|13.734922|36.858105| |2.714973|5.927162|3.652896|4.897744|4.973734|8.391552|7.487600|0.155739|6.141750|5.029689|4.997773|7.102169|7.155738|5.185233|7.618574|4.701226|4.372403|3.601088|3.237701|3.340998|3.949120|20.808442|13.661693|7.994345|6.879753|7.982138|13.806988|36.858105| |2.328437|4.660168|2.636890|2.919975|2.772074|3.864681|3.141275|0.081903|2.777207|2.454635|2.476752|3.955849|3.894255|2.717923|4.395029|2.856648|3.048414|2.964603|2.711775|2.562777|2.626713|19.699054|4.202088|4.760853|7.025284|10.863833|7.009878|4.763077|448.794386| |17.484443|16.472721|7.219874|4.736803|3.762919|4.079132|2.536479|0.068736|2.198924|2.275930|2.769776|5.257268|3.693959|1.901818|3.091716|1.811793|1.672753|1.574313|1.585481|1.696297|1.823803|11.608107|2.532272|2.453823|2.339378|2.303350|2.366187|2.480732|16.705856|0.500000| |17.480495|16.470557|7.218846|4.726465|3.764100|4.065926|2.621493|0.071716|2.217971|2.220880|2.648178|4.806918|3.555704|1.937313|3.121166|1.884566|1.757214|1.671076|1.687545|1.792717|1.903471|12.436866|2.727126|2.743492|2.682346|2.616091|2.600679|2.653354|19.167867|0.299724|0.500000| |17.600363|16.909312|5.860724|4.347724|3.331729|3.774877|2.413552|0.064361|2.105377|2.155260|2.555468|4.740828|3.510372|1.844690|3.017176|1.763235|1.656116|1.561216|1.553561|1.635020|1.747937|11.417014|2.512079|2.449452|2.418963|2.453821|2.517446|2.547568|18.284584|0.299769|0.299784|0.500000| |7.318086|16.571821|17.449017|8.819798|6.902156|6.287232|3.846906|0.106276|3.014400|2.967146|3.739693|6.560935|4.543407|2.520607|3.927147|2.441366|2.204866|2.063670|2.100496|2.291269|2.494063|15.024546|3.913383|3.886509|3.525491|3.273684|3.284157|3.564254|22.018815|0.176132|0.217818|0.147973|0.500000| |7.341182|16.562283|17.467803|8.835036|6.872524|6.317096|3.585636|0.097125|2.961189|3.094469|4.093714|7.840043|4.831179|2.440087|3.862905|2.286608|2.042609|1.888015|1.912052|2.098755|2.320767|13.624146|3.389300|3.169376|2.836338|2.712583|2.841720|3.169366|18.483700|0.218605|0.177015|0.148159|0.301293|0.500000| |4.846572|12.883355|8.921608|17.593987|8.888633|9.557389|4.769145|0.115010|3.963015|4.365223|6.381463|12.235936|6.595253|3.086169|4.863003|2.730387|2.419389|2.151405|2.107408|2.291941|2.630120|14.550007|4.512910|3.752848|3.292815|3.320025|3.807909|4.549506|21.545707|0.126710|0.116377|0.117187|0.173690|0.213559|0.500000| |4.861335|13.013455|8.922746|17.570592|8.831236|9.379555|5.403862|0.130052|4.077396|4.017757|5.224220|8.546969|5.906271|3.244236|4.983355|2.994998|2.695934|2.416309|2.359855|2.538299|2.877036|16.242645|6.018250|5.124593|4.535789|4.564957|5.161428|6.044540|27.911768|0.116850|0.126263|0.117789|0.211522|0.173853|0.302215|0.500000| |3.789141|8.363903|6.859510|8.832197|17.550506|12.609769|7.343913|0.216536|4.762223|4.392510|5.804217|8.880418|6.182958|3.673354|5.368355|3.534625|2.985643|2.708475|2.789339|3.201206|3.697742|18.873841|6.393670|5.913307|4.451070|3.840184|3.948793|4.853363|23.459549|0.099652|0.105924|0.089072|0.205822|0.168490|0.173959|0.212711|0.500000| |3.826736|8.420285|6.988857|8.862806|17.549007|12.579251|5.825556|0.159903|4.496400|4.756786|7.302533|12.948520|6.870378|3.400538|5.154336|3.086060|2.598697|2.333184|2.381243|2.725268|3.181095|16.277277|4.607279|4.003186|3.245733|2.993366|3.212463|3.928763|19.234034|0.106971|0.101094|0.089602|0.173712|0.209297|0.212119|0.173668|0.302186|0.500000| |1.719995|3.455658|2.107552|2.475570|2.730987|4.474917|4.258948|0.110831|4.941526|3.800826|3.112863|4.653056|6.163869|7.108485|12.476708|8.952819|17.741036|8.933041|5.669890|4.958274|5.675189|31.541783|4.578907|4.240046|3.893546|3.835086|4.081011|4.485169|25.052985|0.045440|0.047540|0.045446|0.058707|0.054824|0.066358|0.073491|0.077117|0.068373|0.500000| |1.558528|3.057365|1.856025|2.088997|2.288987|3.508815|3.204951|0.090314|3.316836|2.692360|2.381400|3.681844|4.396071|4.091557|6.890686|5.617830|8.893538|17.738874|8.921716|5.641924|4.958915|53.694036|3.496808|3.714556|3.642194|3.379977|3.212667|3.267829|23.868833|0.041188|0.043846|0.041228|0.052976|0.048444|0.054975|0.061754|0.066934|0.058165|0.214267|0.500000| |1.727645|3.359904|2.141902|2.363250|2.809001|4.179167|3.832186|0.127363|3.671152|2.961800|2.746852|4.234621|4.669525|4.057597|6.149450|5.616276|4.957670|5.639363|8.931018|17.735592|8.877031|53.719298|3.596150|3.937968|3.340268|2.797494|2.659257|2.937108|18.835783|0.046533|0.049192|0.044453|0.062598|0.057368|0.060599|0.066549|0.086161|0.073857|0.107645|0.124230|0.500000| |1.964512|3.930757|2.571517|2.991075|3.805180|6.243709|6.277412|0.224074|6.435817|4.700637|4.113933|5.967075|6.980942|6.917652|9.161237|8.933972|5.666159|4.958117|5.676449|8.940104|17.726654|31.571216|4.859311|4.635206|3.563366|3.062524|3.113744|3.754946|19.520269|0.053154|0.054842|0.050084|0.073158|0.069237|0.077389|0.082530|0.112953|0.099644|0.124646|0.107640|0.214774|0.500000| |2.583736|5.293126|3.502886|4.085504|4.912546|6.972988|6.968279|0.230036|4.810342|3.721977|3.842636|5.664356|5.385956|4.383969|6.145891|5.136687|4.519981|4.296863|4.541468|5.123029|5.543379|28.944934|8.934673|17.707563|8.948640|5.683695|4.963871|5.665273|31.594514|0.066722|0.074511|0.065081|0.106744|0.086933|0.096018|0.124197|0.170746|0.112619|0.108919|0.102184|0.129907|0.146592|0.500000| |2.454010|4.906289|2.992012|3.302963|3.417955|4.674039|4.064587|0.114637|3.294702|2.753506|2.812450|4.370729|4.215221|3.189823|4.865652|3.622754|3.704547|3.754626|3.703242|3.601619|3.573544|26.395359|5.613892|8.870896|17.739684|8.939858|5.640148|4.957288|53.672481|0.061751|0.071830|0.063863|0.091198|0.072802|0.079910|0.106225|0.108861|0.080804|0.096169|0.098571|0.092241|0.091038|0.215349|0.500000| |2.515710|5.325490|3.022540|3.675918|3.399255|5.101096|4.069619|0.096401|3.737908|3.373164|3.350319|5.234139|5.297773|3.516986|5.719622|3.344154|3.430545|3.013074|2.665702|2.610656|2.880393|18.187120|5.616659|4.966306|5.646569|8.911383|17.740453|8.911759|53.673447|0.062905|0.068356|0.068215|0.082100|0.073002|0.098408|0.125783|0.092907|0.079586|0.102738|0.080986|0.064995|0.075169|0.107740|0.124232|0.500000| |2.648990|5.810769|3.540210|4.840066|4.840426|8.660746|6.983956|0.140838|6.643811|5.947749|5.715342|8.051336|8.497495|5.388105|8.236531|4.433962|4.058390|3.280275|2.938308|3.052242|3.664312|18.992669|8.922730|5.675830|4.956991|5.668861|8.958980|17.734692|31.571898|0.068021|0.070493|0.069521|0.092643|0.087028|0.133921|0.158249|0.123016|0.109109|0.119100|0.083140|0.074973|0.098747|0.124473|0.107623|0.215243|0.500000| 2076.816297 -10605.646331 3821.039427 -210.679010 -4918.469618 2839.857874 -2078.611744 2.000865 4062000000000005 4458FC38530C2A50 43DD79C5658324F1 418014B7FFFFFFFD 37D5C72F9A248A00 42CE43F1CEA901FF