Version2.4 2021-05-26T12:49:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 27-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(cnc1)c2nc3cc(ccc3o2)NC(=O)c4ccc(cc4)OC(C(F)(F)Br)(F)F C59058568 RHF 6-31G(d) (6D,7F) c1cc(cnc1)c2nc3cc(ccc3o2)NC(=O)c4ccc(cc4)OC(C(F)(F)Br)(F)F C01[X(C21H12Br1F4N3O3)] 126 C1 519 O=C(c1ccc(cc1)OC(C(Br)(F)F)(F)F)Nc1ccc2c(c1)nc(o2)c1cccnc1 O=C(c1ccc(cc1)OC(C(Br)(F)F)(F)F)Nc1ccc2c(c1)nc(o2)c1cccnc1 FC(F)(Br)C(F)(F)Oc1ccc(cc1)C(=O)Nc2ccc3oc(nc3c2)c4cccnc4 InChIKey=KUKITYRGEHRRES-UHFFFAOYSA-N InChI=1S/C21H12BrF4N3O3/c22-20(23,24)21(25,26)32-15-6-3-12(4-7-15)18(30)28-14-5-8-17-16(10-14)29-19(31-17)13-2-1-9-27-11-13/h1-11H,(H,28,30) InChI=1/C21H12BrF4N3O3/c22-20(23,24)21(25,26)32-15-6-3-12(4-7-15)18(30)28-14-5-8-17-16(10-14)29-19(31-17)13-2-1-9-27-11-13/h1-11H,(H,28,30)/f/h28H c1cc(cnc1)c2nc3cc(ccc3o2)NC(=O)c4ccc(cc4)OC(C(F)(F)Br)(F)F C01[X(C21H12Br1F4N3O3)] 126 C01 519 O=C(c1ccc(cc1)OC(C(Br)(F)F)(F)F)Nc1ccc2c(c1)nc(o2)c1cccnc1 O=C([C]1[CH][CH][C]([CH][CH]1)OC(C(Br)(F)F)(F)F)N[C]1[CH][CH][C]2[C]([CH]1)N=C(O2)[C]1[CH][CH][CH][N][CH]1 FC(F)(Br)C(F)(F)O[C]1[CH][CH][C]([CH][CH]1)C(=O)N[C]2[CH][CH][C]3OC(=N[C]3[CH]2)[C]4[CH][CH][CH][N][CH]4 InChIKey=KUKITYRGEHRRES-UHFFFAOYSA-N InChI=1S/C21H12BrF4N3O3/c22-20(23,24)21(25,26)32-15-6-3-12(4-7-15)18(30)28-14-5-8-17-16(10-14)29-19(31-17)13-2-1-9-27-11-13/h1-11H,(H,28,30) InChI=1/C21H12BrF4N3O3/c22-20(23,24)21(25,26)32-15-6-3-12(4-7-15)18(30)28-14-5-8-17-16(10-14)29-19(31-17)13-2-1-9-27-11-13/h1-11H,(H,28,30)/f/h28H 3342.5627375005 -4157.8308134 1-A 38694.7292 127 392 519 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.09181 -64.50403 -58.64330 -58.64127 -58.64124 -26.36481 -26.36471 -26.35784 -26.35763 -20.65060 -20.64404 -20.54395 -15.61467 -15.57432 -15.57123 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-0.36813 -0.36318 -0.32752 -0.30068 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.07206 0.08624 0.11213 0.11857 0.13741 0.14107 0.15748 0.21381 0.22901 0.23468 0.24165 0.24307 0.25750 0.27588 0.28601 0.29337 0.29447 0.30567 0.30864 0.31521 0.32221 0.33215 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4905.44 4907.33 4920.79 4979.56 5598.68 0.326306 0.351030 0.351974 0.264344 -4157.504507 -4157.479784 -4157.478839 -4157.566469 2.939125D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE c1cc(cnc1)c2nc3cc(ccc3o2)NC(=O)c4ccc(cc4)OC(C(F)(F)Br)(F)F C59058568 RHF 6-31G(d) (6D,10F) C1 508.999815 |X|Y|Z| 48.799513 21.904860 189.299455 58.708607 23 6 7 8 19 3 1 |36.858105| |13.785489|36.858105| |7.999646|13.726699|36.858105| |7.037741|7.984877|13.676847|36.858105| |7.983555|6.866819|7.988283|14.473757|53.358707| |13.764561|8.022589|7.050177|8.422210|19.599189|36.858105| |5.089529|7.635774|13.006600|7.703400|7.002610|4.573789|36.858105| |3.941049|5.161848|7.762747|6.491932|6.100157|3.805757|14.963497|53.358707| |3.259591|4.177908|5.370881|4.459738|4.645594|3.062550|9.051721|18.667371|36.858105| |2.642058|3.207004|3.902831|3.491965|3.829539|2.535179|5.493658|10.262271|13.766162|36.858105| |2.350438|2.815810|3.238228|2.869210|3.260786|2.221516|4.309938|6.968363|8.028823|13.728849|36.858105| |2.423812|2.939811|3.252282|2.779514|3.191708|2.230128|4.300090|6.294417|6.915901|7.845693|13.585368|36.858105| |2.868327|3.621075|3.951827|3.192204|3.614859|2.560615|5.450937|7.278249|7.866623|6.733389|7.855304|13.758914|36.858105| |3.447733|4.588458|5.405433|4.131792|4.440186|3.074542|8.897566|11.554387|13.819428|7.951673|6.988566|8.106214|13.857857|36.858105| |4.540727|6.767939|7.939277|5.190110|5.421340|3.836150|14.157206|11.701330|8.646903|5.418810|4.686123|5.196905|7.693028|14.001228|73.516695| |2.012619|2.339754|2.647361|2.429627|2.831731|1.931043|3.315804|5.283194|5.219987|7.976483|13.474080|7.734625|5.110724|4.602686|6.187586|53.358707| |1.803723|2.067809|2.280713|2.099832|2.496374|1.725422|2.764051|4.220872|3.939249|5.206934|7.644183|6.269786|4.319447|3.728351|5.237649|19.036359|36.858105| |1.791202|2.055852|2.227867|2.025109|2.421887|1.694611|2.682596|3.970079|3.682487|4.526765|6.565123|6.556279|4.526134|3.699516|5.228805|11.456866|15.892898|73.516695| |1.605114|1.807155|1.985126|1.868242|2.252866|1.554330|2.337668|3.563471|3.147917|4.008396|5.028089|4.227720|3.240570|2.933391|4.317434|10.718347|12.668587|14.380779|36.858105| |1.474560|1.644120|1.784023|1.685716|2.056451|1.428484|2.062984|3.088475|2.659138|3.227646|3.886098|3.485398|2.791555|2.529735|3.816068|7.153942|7.704260|12.029279|13.701632|36.858105| |1.345541|1.483602|1.603856|1.533555|1.889290|1.312673|1.823962|2.719286|2.279942|2.705545|3.104396|2.806021|2.335437|2.161143|3.334016|5.416484|5.068797|8.099231|7.913484|13.787483|36.858105| |1.321793|1.451953|1.576563|1.520351|1.875949|1.297576|1.785432|2.679321|2.223092|2.643967|2.959469|2.628278|2.210471|2.079079|3.226727|5.159437|4.472875|6.839921|6.910523|8.004654|13.790392|36.858105| |1.409651|1.556081|1.704704|1.644946|2.015667|1.386035|1.947502|2.959511|2.474141|3.007236|3.359960|2.892809|2.404811|2.277085|3.500698|6.067047|5.000026|7.158811|7.907934|6.864840|7.901176|13.814120|36.858105| |1.560597|1.744967|1.926726|1.837839|2.223282|1.524962|2.247965|3.456641|2.984197|3.783511|4.429592|3.657462|2.913314|2.722600|4.073469|8.909602|7.480954|9.469968|13.710267|7.938692|6.866657|8.005205|13.758257|36.858105| |1.211025|1.318138|1.423026|1.382439|1.721756|1.193824|1.589068|2.365168|1.925374|2.235763|2.441657|2.207647|1.905220|1.809615|2.857052|4.058510|3.375071|5.372956|4.598700|5.228327|7.983968|13.738821|7.990372|5.227083|73.516695| |1.177143|1.274559|1.378755|1.351116|1.689195|1.167651|1.528717|2.280254|1.831590|2.112131|2.253345|2.026439|1.773364|1.708326|2.721534|3.671614|2.960316|4.731473|3.842262|4.281648|5.943726|8.111497|5.964398|4.290450|25.251274|36.858105| |1.077675|1.158661|1.244492|1.223206|1.541749|1.070420|1.365203|2.016555|1.601964|1.812865|1.918852|1.756604|1.561677|1.507727|2.430617|3.041338|2.421971|3.964360|2.990674|3.283803|4.257899|5.226139|4.260326|3.284532|14.576726|12.420114|36.858105| |1.065781|1.144560|1.228484|1.208518|1.525051|1.059182|1.345355|1.985103|1.573645|1.775779|1.875229|1.719812|1.533157|1.481997|2.393841|2.960535|2.329222|3.797082|2.850871|3.017006|3.771517|4.781100|4.220218|3.229959|12.658773|8.200787|14.458990|97.533100| |1.040966|1.118681|1.194164|1.168071|1.475259|1.029672|1.308082|1.917389|1.526948|1.715932|1.833633|1.703936|1.517464|1.453115|2.345898|2.886219|2.336835|3.907061|2.853263|3.235438|4.226975|4.784583|3.772295|3.017280|12.657108|8.200288|14.461660|20.010228|97.533100| |1.024742|1.094025|1.174875|1.165265|1.477985|1.024479|1.276358|1.882925|1.473771|1.648378|1.710003|1.565936|1.413310|1.381841|2.252498|2.650911|2.062252|3.398645|2.446299|2.635148|3.196134|3.650668|3.200999|2.638535|8.352299|6.635074|9.892528|16.064565|16.064507|2539.412838| |1.182914|1.280857|1.384709|1.356145|1.695725|1.172812|1.534820|2.286657|1.836054|2.112440|2.252538|2.030689|1.780305|1.714922|2.734012|3.646271|2.969877|4.816485|3.788618|4.443496|6.150028|6.846169|4.982978|3.942742|15.336483|14.365009|8.157603|12.377999|15.734053|208.959530|97.533100| |1.219481|1.319870|1.438695|1.420251|1.772171|1.216731|1.595627|2.403448|1.918393|2.226465|2.330367|2.057348|1.805491|1.762580|2.810176|3.798397|2.953747|4.614652|3.782073|3.923314|4.953743|6.833402|6.176604|4.453797|15.335853|14.357108|8.158526|15.743072|12.377596|208.980168|20.070936|97.533100| |17.742078|8.881933|5.657398|5.040283|7.750832|8.905123|4.111900|4.476547|2.841423|2.356246|2.143672|2.238448|2.637075|3.059774|6.958164|2.524014|1.683315|2.994777|1.503838|1.391084|1.273164|1.248237|1.324533|1.459239|2.040669|1.114809|1.025059|2.281920|2.235766|33.177761|2.521221|2.587532|0.500000| |8.892950|17.745527|8.893510|5.656473|6.738856|5.670580|6.988454|6.484312|4.170730|3.207904|2.902636|3.141652|4.010760|4.951823|13.557230|3.252815|2.129810|3.815781|1.842656|1.679253|1.507056|1.466183|1.566777|1.763558|2.360158|1.276745|1.160585|2.578584|2.531824|37.094631|2.887873|2.957339|0.212459|0.500000| |5.038962|5.665586|8.906970|17.739535|12.699703|5.909042|7.122366|9.846912|4.737058|3.793736|3.017962|2.825310|3.150213|4.075900|8.451978|3.506181|2.197841|3.713401|1.967076|1.763819|1.607043|1.602164|1.743930|1.950581|2.585526|1.426841|1.286306|2.858543|2.748357|41.783158|3.219861|3.400144|0.109041|0.124121|0.500000| |8.905864|5.674727|5.043453|5.920718|12.717664|17.711132|3.635993|4.285839|2.614513|2.223447|1.975013|1.981059|2.240477|2.620754|5.619285|2.372940|1.573189|2.750264|1.430873|1.323564|1.224262|1.212164|1.289782|1.407879|1.994395|1.100320|1.013812|2.258840|2.196345|33.158786|2.486544|2.577811|0.214079|0.124126|0.129846|0.500000| |2.479510|2.930654|3.591160|3.388216|3.752021|2.440723|4.751024|9.095165|8.897110|17.721305|8.838042|5.585885|4.879497|5.648944|7.797112|9.911667|4.861967|7.224353|4.030779|3.234736|2.765110|2.756347|3.180532|3.967498|4.150723|2.233111|1.902747|4.191513|4.003712|59.259825|5.014810|5.397162|0.061346|0.079609|0.105864|0.059980|0.500000| |2.174339|2.581440|2.780956|2.413923|2.834060|2.002377|3.497218|4.999256|4.983046|5.624129|8.902058|17.826913|8.958608|5.727715|7.400374|9.639614|6.863229|14.674583|4.505330|3.778137|2.985915|2.743152|2.974278|3.755548|4.073637|2.073769|1.799897|3.960977|3.967012|53.989881|4.674874|4.664434|0.056601|0.077021|0.067785|0.049998|0.123502|0.500000| |2.831450|3.540867|3.654433|2.939943|3.412817|2.478721|4.696367|5.908624|5.606832|4.881378|5.598387|8.877932|17.747244|8.871915|12.017051|5.630652|3.738653|7.232221|2.894390|2.563026|2.168142|2.042530|2.191472|2.602420|3.163537|1.654629|1.471450|3.253573|3.241184|45.364432|3.740377|3.758982|0.073862|0.113081|0.078855|0.060697|0.106312|0.214477|0.500000| |1.965965|2.263438|2.590552|2.431618|2.837428|1.913226|3.202155|5.233839|4.934759|7.655427|9.341477|5.761121|4.275718|4.119458|5.748342|26.097016|9.477553|10.916397|7.636178|5.055334|4.023782|4.015190|4.949001|7.420907|5.600523|2.885830|2.360922|5.185411|4.951931|70.265198|6.385649|6.907984|0.050108|0.063260|0.072811|0.048114|0.230828|0.144842|0.097865|0.500000| |1.484123|1.657127|1.785682|1.675596|2.046764|1.429686|2.063368|3.053847|2.635023|3.138634|3.816107|3.560088|2.863427|2.556076|3.859912|6.648745|7.238840|13.411088|8.949164|17.759601|8.920731|5.672788|4.951332|5.657980|7.498237|3.615700|2.898073|5.964739|6.576627|81.578315|8.725500|7.430232|0.039014|0.047292|0.048371|0.036790|0.085493|0.109505|0.073883|0.124573|0.500000| |1.270279|1.392809|1.495284|1.432276|1.776205|1.239370|1.684247|2.486839|2.061185|2.395097|2.711233|2.506542|2.128267|1.973101|3.081320|4.530601|4.125722|6.974900|5.624633|8.880785|17.752170|8.948761|5.643568|4.951654|13.006737|5.842173|4.405493|8.433462|10.487805|112.782459|14.847096|10.263321|0.033524|0.039334|0.041523|0.032232|0.067646|0.074228|0.055549|0.092456|0.213175|0.500000| |1.369414|1.503033|1.646983|1.602187|1.972235|1.353644|1.865046|2.832727|2.329534|2.789880|3.025392|2.618566|2.223360|2.135050|3.322753|5.232996|4.062109|5.970794|5.623087|4.951058|5.642082|8.953513|17.753805|8.872351|13.009950|5.864261|4.405011|10.455903|8.425431|112.954155|10.321209|14.964342|0.035745|0.041846|0.047307|0.035096|0.082840|0.073859|0.056471|0.120207|0.107554|0.124524|0.500000| |1.646824|1.849105|2.058770|1.964866|2.361838|1.611671|2.420498|3.766420|3.269095|4.219784|4.853661|3.881597|3.094302|2.930440|4.356670|9.696931|6.842232|8.689129|8.870095|5.636246|4.950307|5.690293|8.980833|17.727595|7.523419|3.633945|2.906823|6.588246|5.977234|81.878067|7.476627|8.784130|0.042578|0.051742|0.058224|0.041187|0.124603|0.107636|0.075774|0.242768|0.124154|0.107533|0.215372|0.500000| 4155.144962 -16568.266244 5198.687397 -288.174146 -7502.608031 3342.562978 -4160.045053 2.001179 408B000000000003 453D8D8DF8B1AA02 44BDC9203923F1E6 41B34C66B0000006 3BE79CA100000000 43A69370F7D4A0EA