Version2.4 2021-05-06T14:35:34Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 11-Apr-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)[C@H]2[C@H]3CC=C[C@@H]3c4c(ccc(c4N2)O)[N+](=O)[O-] C14551250 RHF 6-31G(d) (6D,7F) c1ccc(cc1)[C@H]2[C@H]3CC=C[C@@H]3c4c(ccc(c4N2)O)[N+](=O)[O-] C01[X(C18H16N2O3)] 111 C1 377 Oc1ccc(c2c1N[C@@H](c1ccccc1)[C@@H]1[C@@H]2C=CC1)[N+](=O)[O-] Oc1ccc(c2c1N[C@@H](c1ccccc1)[C@@H]1[C@@H]2C=CC1)[N+](=O)[O-] Oc1ccc(c2[C@H]3C=CC[C@@H]3[C@@H](Nc12)c4ccccc4)[N+]([O-])=O InChIKey=OQZUHDZTFTWFBP-DCGLDWPTSA-N InChI=1S/C18H16N2O3/c21-15-10-9-14(20(22)23)16-12-7-4-8-13(12)17(19-18(15)16)11-5-2-1-3-6-11/h1-7,9-10,12-13,17,19,21H,8H2/t12-,13-,17-/m0/s1 InChI=1/C18H16N2O3/c21-15-10-9-14(20(22)23)16-12-7-4-8-13(12)17(19-18(15)16)11-5-2-1-3-6-11/h1-7,9-10,12-13,17,19,21H,8H2/t12-,13-,17-/m0/s1 c1ccc(cc1)[C@H]2[C@H]3CC=C[C@@H]3c4c(ccc(c4N2)O)[N+](=O)[O-] C01[X(C18H16N2O3)] 111 C01 377 Oc1ccc(c2c1N[C@@H](c1ccccc1)[C@@H]1[C@@H]2C=CC1)[N+](=O)[O-] O[C]1[CH][CH][C]([C]2[C]1N[C@@H]([C]1[CH][CH][CH][CH][CH]1)[C@@H]1[C@@H]2C=CC1)[N]([O])[O] [O]N([O])[C]1[CH][CH][C](O)[C]2N[C@@H]([C]3[CH][CH][CH][CH][CH]3)[C@H]4CC=C[C@@H]4[C]12 InChIKey=OQZUHDZTFTWFBP-DCGLDWPTSA-N InChI=1S/C18H16N2O3/c21-15-10-9-14(20(22)23)16-12-7-4-8-13(12)17(19-18(15)16)11-5-2-1-3-6-11/h1-7,9-10,12-13,17,19,21H,8H2/t12-,13-,17-/m0/s1 InChI=1/C18H16N2O3/c21-15-10-9-14(20(22)23)16-12-7-4-8-13(12)17(19-18(15)16)11-5-2-1-3-6-11/h1-7,9-10,12-13,17,19,21H,8H2/t12-,13-,17-/m0/s1 1918.2723685225 -1024.2763482 1-A 6854.4387 81 296 377 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.61571 -20.59430 -20.59370 -15.84550 -15.57197 -11.31749 -11.29378 -11.29110 -11.27854 -11.26378 -11.25332 -11.25086 -11.24353 -11.23731 -11.23536 -11.23302 -11.23145 -11.23118 -11.22973 -11.22768 -11.22590 -11.22293 -11.22099 -1.62610 -1.43474 -1.40867 -1.26564 -1.18133 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-1023.941813 -1023.924719 -1023.923775 -1023.987782 2.146805D-04 MUNgauss RevisionA2.1 retrievium 06-May-2021 DUDE c1ccc(cc1)[C@H]2[C@H]3CC=C[C@@H]3c4c(ccc(c4N2)O)[N+](=O)[O-] C14551250 RHF 6-31G(d) (6D,10F) C1 308.116093 |X|Y|Z| 42.268135 65.399419 28.119990 42.677671 19 6 7 18 1 |36.858105| |13.750507|36.858105| |7.940139|13.757486|36.858105| |6.814047|7.882584|13.694677|36.858105| |7.923214|6.885370|7.976542|13.710947|36.858105| |13.757895|7.963679|6.905515|7.897807|13.741947|36.858105| |4.409064|5.008161|7.564988|12.488803|7.460689|4.979725|36.858105| |4.019121|4.808227|7.330887|9.011134|5.687308|4.242787|17.531434|0.500000| |3.688871|4.113932|5.611618|7.364961|5.507256|4.073433|12.470437|0.249324|36.858105| |3.096708|3.438640|4.508357|5.505601|4.348303|3.366406|9.090287|0.227782|17.524099|0.500000| |3.607582|4.176536|5.478451|5.933996|4.560734|3.725085|7.128729|0.177945|12.436504|0.251282|36.858105| |3.014076|3.284668|3.940737|4.345052|3.761668|3.179349|5.027651|0.123983|8.156842|0.199045|12.592137|36.858105| |2.949887|3.084875|3.654037|4.301233|3.945833|3.255504|5.069820|0.118420|8.119251|0.199556|8.089749|14.428279|36.858105| |3.458204|3.572821|4.411694|5.837658|5.358135|4.025046|7.451138|0.153043|12.365149|0.250786|7.847404|8.144187|12.506199|36.858105| |4.008953|3.977778|4.762897|6.483265|6.599660|4.879801|6.872276|0.139381|8.779490|0.175291|6.769441|6.721271|8.973896|17.503602|0.500000| |3.035929|3.057675|3.675260|4.864692|4.766787|3.607080|6.362917|0.137150|7.676565|0.204681|5.062270|5.168102|7.122056|12.524964|0.249662|36.858105| |2.548304|2.524888|2.907002|3.616181|3.677999|2.983375|4.344767|0.101496|5.040999|0.142159|3.875642|4.241193|5.814524|7.272826|0.169759|13.634704|36.858105| |2.275623|2.244775|2.547161|3.101474|3.179184|2.642986|3.666781|0.089309|3.939098|0.114438|3.119434|3.295074|4.133306|4.912924|0.121455|7.799394|13.857839|36.858105| |2.321941|2.298641|2.626706|3.221202|3.282473|2.701322|3.866960|0.095803|3.855520|0.113299|2.985782|2.991654|3.567700|4.403912|0.110329|6.779366|8.031406|13.759048|36.858105| |2.676124|2.677368|3.147684|4.012488|4.004870|3.148995|5.080938|0.123550|4.691308|0.137129|3.415385|3.247653|3.794147|5.046439|0.125474|7.868922|6.991691|7.982340|13.867312|36.858105| |3.150534|3.195700|3.919204|5.362249|5.149516|3.767329|7.572535|0.163894|7.030159|0.195681|4.511873|4.158852|4.983774|7.722601|0.180887|13.635162|7.995598|6.816412|7.860435|13.558573|36.858105| |3.747390|3.928147|5.143528|7.681510|6.545516|4.458879|13.110792|0.256784|7.995851|0.205231|4.957755|4.103783|4.506290|6.782924|0.171074|7.808218|5.183742|4.565392|5.211861|7.995291|13.796482|53.358707| |2.629229|2.644806|3.088332|3.831727|3.784921|3.044983|4.697714|0.121827|4.007766|0.116787|3.034982|2.795884|3.110561|3.968672|0.102184|5.256430|4.670794|5.224051|7.950306|14.054244|8.146483|9.842412|73.516695| |2.368209|2.330007|2.614365|3.130675|3.218066|2.728321|3.553601|0.084773|4.250301|0.116844|3.613267|4.270946|6.049678|6.181769|0.154636|7.674063|13.082999|7.962276|5.192455|4.565559|5.108367|5.281854|6.128863|53.358707| |2.064599|2.044132|2.271336|2.644533|2.684025|2.330107|2.990319|0.073737|3.523390|0.100174|3.110432|3.689318|4.862909|4.636047|0.116044|5.488711|8.372312|6.967403|4.642496|3.917454|4.114261|4.410387|5.457619|21.709690|73.516695| |2.556216|2.478741|2.741454|3.274213|3.451219|2.967825|3.549071|0.083510|4.249534|0.110445|3.759236|4.524314|6.507936|6.443642|0.179304|6.724312|8.389891|5.665884|4.212491|3.951860|4.597245|5.057810|5.523097|21.693827|16.014589|73.516695| |17.715631|8.903816|5.644010|4.921189|5.637069|8.905756|3.530436|0.091353|3.069487|0.073411|3.057738|2.639573|2.583689|2.936627|0.093392|2.622253|2.263081|2.046224|2.079785|2.351207|2.696092|4.229991|4.127216|2.907940|3.352026|4.105892|0.500000| |8.907803|17.711690|8.925472|5.624841|4.958052|5.653414|4.094780|0.114127|3.523720|0.084476|3.719732|2.979411|2.748428|3.062417|0.092450|2.646712|2.233572|2.006334|2.049965|2.352554|2.746492|4.483841|4.161350|2.839971|3.302267|3.927433|0.214423|0.500000| |5.651893|8.942558|17.687813|8.905978|5.658117|4.966648|7.056848|0.221943|5.565549|0.130009|5.785535|3.992632|3.554379|4.113876|0.116752|3.436329|2.746943|2.423405|2.501767|2.979914|3.659710|6.455137|5.237412|3.371897|3.882487|4.550532|0.124244|0.216253|0.500000| |5.647941|4.960592|5.661783|8.918581|17.741474|8.935898|6.903813|0.143225|5.378680|0.121396|4.212295|3.671789|4.069809|5.799367|0.201128|5.654893|4.323554|3.726993|3.866766|4.776587|6.218273|9.960208|7.746261|4.987430|5.315926|6.956123|0.124199|0.107648|0.124243|0.500000| |8.916953|5.654814|4.968485|5.633288|8.929490|17.712031|4.066035|0.097484|3.478179|0.082021|3.185805|2.842565|2.971361|3.602938|0.121240|3.349139|2.872675|2.582352|2.626165|2.989670|3.456647|5.284248|5.130902|3.626350|4.061501|5.193214|0.214664|0.124163|0.107750|0.216183|0.500000| |3.266572|3.888819|5.061300|5.061869|3.869515|3.263741|6.121378|0.174832|8.699940|0.224046|17.541633|8.719004|5.933092|5.656804|0.136997|4.189373|3.345416|2.801350|2.730857|3.113244|3.936584|5.980871|5.063899|4.235444|4.920135|5.617473|0.078178|0.099999|0.162311|0.098867|0.078064|0.500000| |4.277350|5.087042|6.611589|6.614555|5.065778|4.275438|6.568356|0.162129|8.685927|0.174807|17.530700|8.852201|6.461064|6.569965|0.183983|4.408420|3.455034|2.825930|2.721366|3.104506|4.019493|6.171422|4.996418|4.463903|5.014880|6.264805|0.099220|0.124332|0.186928|0.123094|0.099131|0.302046|0.500000| |2.697810|2.936610|3.397582|3.577614|3.163026|2.781444|3.973222|0.102242|5.667568|0.148160|8.343076|17.720208|8.963467|5.639822|0.138931|4.070202|3.563101|2.872347|2.607479|2.769998|3.386738|4.549385|4.318887|5.066774|5.974181|7.015724|0.067039|0.075991|0.097085|0.085348|0.070041|0.201610|0.191708|0.500000| |2.614934|2.678211|3.063275|3.535477|3.385193|2.886300|4.015743|0.096375|5.646598|0.148426|5.629916|8.992008|17.803892|8.258358|0.191194|6.170805|5.896453|4.198037|3.462425|3.499326|4.326058|5.144730|5.083976|9.805026|10.503688|14.256442|0.064900|0.067144|0.082540|0.098751|0.075154|0.126391|0.134980|0.208413|0.500000| |2.044354|2.008637|2.240056|2.657753|2.738003|2.345066|3.050349|0.075826|3.286497|0.095210|2.728116|2.933785|3.615539|4.017724|0.101944|5.597834|8.962479|17.786969|8.880426|5.661817|4.928320|4.945183|7.470036|10.092383|13.652353|9.392865|0.051736|0.050409|0.059488|0.087533|0.064392|0.068873|0.069359|0.072921|0.105819|0.500000| |2.101656|2.075497|2.334850|2.789668|2.851691|2.414182|3.254739|0.083055|3.195219|0.093929|2.568405|2.567815|2.979627|3.527219|0.090375|4.902125|5.682688|8.909807|17.702471|8.955538|5.609199|5.750273|12.757788|5.728655|7.074887|6.240310|0.052924|0.051964|0.062141|0.091567|0.065853|0.066408|0.065756|0.063431|0.081246|0.213344|0.500000| |3.538764|3.711103|4.723362|6.447155|5.659296|4.118163|9.068811|0.229482|5.861157|0.160040|4.091713|3.427352|3.665681|5.016005|0.130312|5.780974|4.331388|4.097566|4.944865|7.677777|9.449398|26.110194|15.489883|4.530214|5.098925|5.629752|0.082718|0.087903|0.123274|0.170743|0.101016|0.105604|0.106027|0.080188|0.088106|0.092784|0.116908|0.500000| |2.352102|2.350483|2.684145|3.227567|3.231684|2.693058|3.809661|0.100591|3.373180|0.098683|2.655991|2.494427|2.766439|3.394816|0.088189|4.404484|4.200327|4.979239|7.765663|9.967919|6.043712|7.244675|35.757470|4.355338|5.201627|5.092399|0.058588|0.058532|0.071552|0.102204|0.072084|0.069878|0.068698|0.061184|0.072090|0.116210|0.229927|0.170358|0.500000| 1023.001653 -6232.024108 2403.769075 -137.295498 -2942.548879 1918.272507 -1024.276372 2.001246 408A400000000011 436865EC8048B6A5 42F3470D09B4B63D 41ABE37A00000003 B7C5C72F9A248A01 42F55CD248D3D6A0