Version2.4 2021-05-19T21:41:45Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1F)SCCC(=O)OCC(=O)Nc2cc3c(cc2Br)[nH]c(=O)[nH]3 C10022256 RHF 6-31G(d) (6D,7F) c1cc(ccc1F)SCCC(=O)OCC(=O)Nc2cc3c(cc2Br)[nH]c(=O)[nH]3 C01[X(C18H15Br1F1N3O4S1)] 123 C1 469 O=C(Nc1cc2[nH]c(=O)[nH]c2cc1Br)COC(=O)CCSc1ccc(cc1)F O=C(Nc1cc2[nH]c(=O)[nH]c2cc1Br)COC(=O)CCSc1ccc(cc1)F Fc1ccc(SCCC(=O)OCC(=O)Nc2cc3NC(=O)Nc3cc2Br)cc1 InChIKey=XWQHKOFUOIKBST-UHFFFAOYSA-N InChI=1S/C18H15BrFN3O4S/c19-12-7-14-15(23-18(26)22-14)8-13(12)21-16(24)9-27-17(25)5-6-28-11-3-1-10(20)2-4-11/h1-4,7-8H,5-6,9H2,(H,21,24)(H2,22,23,26) InChI=1/C18H15BrFN3O4S/c19-12-7-14-15(23-18(26)22-14)8-13(12)21-16(24)9-27-17(25)5-6-28-11-3-1-10(20)2-4-11/h1-4,7-8H,5-6,9H2,(H,21,24)(H2,22,23,26)/f/h21-23H c1cc(ccc1F)SCCC(=O)OCC(=O)Nc2cc3c(cc2Br)[nH]c(=O)[nH]3 C01[X(C18H15Br1F1N3O4S1)] 123 C01 469 O=C(Nc1cc2[nH]c(=O)[nH]c2cc1Br)COC(=O)CCSc1ccc(cc1)F O=C(N[C]1[CH][C]2[C]([CH][C]1Br)NC(=O)N2)COC(=O)CCS[C]1[CH][CH][C]([CH][CH]1)F F[C]1[CH][CH][C]([CH][CH]1)SCCC(=O)OCC(=O)N[C]2[CH][C]3NC(=O)N[C]3[CH][C]2Br InChIKey=XWQHKOFUOIKBST-UHFFFAOYSA-N InChI=1S/C18H15BrFN3O4S/c19-12-7-14-15(23-18(26)22-14)8-13(12)21-16(24)9-27-17(25)5-6-28-11-3-1-10(20)2-4-11/h1-4,7-8H,5-6,9H2,(H,21,24)(H2,22,23,26) InChI=1/C18H15BrFN3O4S/c19-12-7-14-15(23-18(26)22-14)8-13(12)21-16(24)9-27-17(25)5-6-28-11-3-1-10(20)2-4-11/h1-4,7-8H,5-6,9H2,(H,21,24)(H2,22,23,26)/f/h21-23H 2852.2714392928 -4220.06796 1-A 33408.8411 118 351 469 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.08991 -91.94565 -64.50101 -58.64025 -58.63851 -58.63823 -26.31750 -20.62879 -20.56889 -20.55858 -20.53239 -15.62685 -15.62162 -15.62154 -11.39685 -11.39474 -11.38278 -11.33575 -11.32140 -11.32122 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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| 0.11260 0.12333 0.12402 0.12402 0.14838 0.17694 0.19347 0.20037 0.21268 0.21655 0.21800 0.24056 0.24863 0.25225 0.26854 0.27254 0.27313 0.27896 0.28075 0.29093 0.30593 0.31514 0.32182 0.32799 0.33807 0.35128 0.35545 0.36245 0.36418 0.37218 0.37284 0.39154 0.40196 0.40823 0.42748 0.43630 0.43877 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0.1262 0.0831 0.1824 0.8571 0.8515 0.8571 0.8546 0.8571 0.8511 0.2522 0.4742 0.4253 0.2274 0.4462 0.3693 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 6 6 6 6 6 6 9 16 6 6 6 8 8 6 6 8 7 6 6 6 6 6 6 35 7 1 6 8 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 31.97207 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 14.00307 1.00783 12.00000 15.99491 14.00307 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 5283.0836 60247.0672 64789.8653 0.99997 -0.00723 0.00051 0.00723 0.99997 -0.00295 -0.00048 0.00296 1.00000 1 0.01639 0.00144 0.00134 0.34161 0.02996 0.02786 6.73 11.61 23.53 38.70 41.52 45.17 57.88 92.99 113.57 127.93 131.09 137.50 173.50 210.58 232.22 260.46 274.29 338.22 344.18 400.65 401.74 406.16 452.89 474.19 501.86 553.19 559.75 620.26 623.92 659.69 674.27 680.41 690.90 724.07 763.05 828.57 844.81 863.44 898.63 911.02 946.90 995.89 1000.53 1048.84 1053.79 1095.67 1112.67 1132.96 1157.06 1173.60 1226.54 1235.36 1259.87 1285.00 1300.43 1340.06 1366.37 1384.86 1447.03 1475.21 1493.22 1544.94 1552.57 1560.25 1567.91 1584.14 1591.38 1602.27 1621.66 1626.82 1704.06 1732.15 1736.27 1800.83 1823.29 1843.46 1844.77 1845.81 1870.29 1931.36 1960.69 1968.53 1998.91 2022.23 2032.90 2054.58 2058.89 2064.76 2098.28 2136.41 2233.15 2234.05 2243.90 2283.32 2321.82 2330.11 2358.60 2370.80 2389.64 2414.33 2496.37 2561.03 2598.08 2611.26 2650.09 2876.17 2894.80 2899.90 4651.66 4674.39 4700.62 4704.88 4742.45 4780.74 4873.94 4874.92 4898.64 4900.17 4903.74 4986.73 5569.31 5628.50 5636.48 0.338535 0.363472 0.364417 0.274247 -4219.729425 -4219.704488 -4219.703543 -4219.793713 3.024317D-04 MUNgauss RevisionA2.1 retrievium 19-May-2021 DUDE c1cc(ccc1F)SCCC(=O)OCC(=O)Nc2cc3c(cc2Br)[nH]c(=O)[nH]3 C10022256 RHF 6-31G(d) (6D,10F) C1 466.995067 |X|Y|Z| 174.748649 50.198254 18.775057 54.814388 23 6 7 8 16 18 3 1 1 |36.858105| |13.761816|36.858105| |7.896518|13.699324|36.858105| |6.863931|7.945521|13.699012|36.858105| |7.893201|6.863995|7.896533|13.761955|36.858105| |13.822135|8.021665|6.915302|8.021617|13.822011|36.858105| |8.174956|5.315048|4.666299|5.315017|8.174839|14.348074|97.533100| |4.696538|6.897089|10.680173|6.897369|4.696649|4.197626|7.306983|388.023441| |4.006618|5.335403|6.844150|5.336103|4.006948|3.649921|6.609617|74.242730|36.858105| |3.072219|3.856075|4.584604|3.857301|3.072860|2.836982|5.361302|49.576285|12.502370|36.858105| |2.671126|3.185964|3.596362|3.185710|2.670991|2.500882|4.856962|32.891866|7.576699|12.631702|36.858105| |2.713995|3.164305|3.500087|3.161835|2.712444|2.558269|5.006074|29.377765|6.775515|7.922370|16.039621|73.516695| |2.279510|2.665582|2.957226|2.666483|2.280087|2.146848|4.241907|26.722107|5.172480|8.144689|14.344788|15.296161|73.516695| |2.024079|2.302779|2.498963|2.304231|2.025080|1.923252|3.867917|21.257694|3.936039|5.218998|8.187505|12.895996|24.171147|36.858105| |1.778143|2.002938|2.163903|2.015334|1.786863|1.698458|3.448481|18.329332|3.151337|4.069707|5.277336|8.236613|14.289992|12.509028|36.858105| |1.749370|1.978094|2.157437|2.013568|1.773933|1.675538|3.394923|18.592638|3.088955|4.050724|4.819505|7.204232|12.770503|7.978178|15.979339|73.516695| |1.619172|1.796625|1.910639|1.792519|1.616150|1.549923|3.182662|15.702298|2.649229|3.229675|4.059558|6.821168|9.512249|7.972047|13.974978|14.891064|53.358707| |1.451496|1.595719|1.688741|1.596696|1.452239|1.395529|2.888268|13.720742|2.238156|2.659427|3.155896|5.326187|6.997375|5.063023|7.633726|11.520075|18.460452|36.858105| |1.397060|1.537474|1.634694|1.549511|1.406136|1.346337|2.786222|13.377995|2.129604|2.538640|2.893750|4.767546|6.397406|4.242864|6.348028|11.817333|10.573085|13.588338|36.858105| |1.270002|1.385673|1.464544|1.396416|1.278316|1.227798|2.558680|11.820777|1.847795|2.150137|2.395221|4.004346|5.082646|3.262311|4.363984|8.074600|7.045933|8.012571|13.902235|36.858105| |1.201468|1.301143|1.364929|1.305121|1.204621|1.162715|2.437020|10.858351|1.699315|1.941879|2.172239|3.709336|4.498223|2.918413|3.684537|6.440743|6.201181|6.858334|7.863913|13.660059|36.858105| |1.232942|1.332919|1.392809|1.330104|1.230702|1.191507|2.499510|11.013911|1.747810|1.988042|2.267445|3.937383|4.671312|3.128932|3.865047|6.360436|6.990067|7.798860|6.755395|7.949027|13.935061|36.858105| |1.351178|1.469906|1.540581|1.463834|1.346430|1.301682|2.715643|12.274810|1.987741|2.292877|2.692050|4.683901|5.671254|4.005514|5.126160|7.858035|10.746310|13.691177|7.919559|7.005032|8.066194|13.672565|36.858105| |1.379419|1.490148|1.546882|1.470338|1.363563|1.327406|2.781087|12.109268|1.990465|2.243074|2.682547|4.869585|5.421924|3.895703|4.329196|6.340523|8.413673|6.617851|4.556335|4.117960|4.646160|6.751427|9.989124|2539.412838| |1.111695|1.198102|1.254015|1.203835|1.116304|1.078588|2.270191|9.912673|1.527856|1.725669|1.893343|3.235072|3.850078|2.424978|2.952383|5.287917|4.681050|4.606490|5.375234|8.539290|13.729231|7.541622|5.124699|121.228857|53.358707| |1.058774|1.135858|1.184334|1.139416|1.061676|1.028396|2.172578|9.289324|1.427433|1.596211|1.745978|3.007196|3.503989|2.198226|2.606511|4.617200|4.109665|3.879889|4.260771|5.956502|8.895419|6.500825|4.461985|114.053468|26.100633|0.500000| |1.109106|1.198110|1.258915|1.209216|1.117960|1.077006|2.263139|10.010196|1.526482|1.731058|1.871723|3.159533|3.816224|2.349852|2.878430|5.359306|4.360041|4.138075|5.262685|8.367592|8.375639|5.261353|4.165287|101.757663|18.866649|0.254831|36.858105| |1.047842|1.128052|1.183544|1.140145|1.057580|1.019476|2.148495|9.366114|1.412578|1.587932|1.695190|2.864601|3.411639|2.065622|2.468118|4.620683|3.646187|3.293423|4.020198|5.551715|5.552824|4.014047|3.308719|86.085619|11.248720|0.201463|15.963453|73.516695| |1.199450|1.305091|1.379677|1.320323|1.211325|1.162558|2.428761|11.110734|1.703437|1.964339|2.132326|3.549851|4.443049|2.739761|3.502600|6.740337|5.241321|5.120919|7.596763|13.776559|8.566468|5.407249|4.672083|108.453997|11.885804|0.169030|13.838116|14.684862|53.358707| |1.211971|1.321963|1.402816|1.342695|1.227996|1.175369|2.450974|11.364487|1.726069|1.997887|2.138260|3.522658|4.457811|2.684808|3.416338|6.829845|4.873302|4.482025|6.582542|8.926774|5.970051|4.285410|3.935632|96.082739|8.281157|0.130960|9.159410|12.882693|26.087931|0.500000| |17.743323|8.853337|5.612830|4.949634|5.641319|8.959142|16.723996|27.569196|3.436167|2.741832|2.436602|4.421074|3.749224|1.896262|1.675993|2.921098|2.096877|1.387481|1.333417|1.217503|1.157094|1.189408|1.299530|45.355279|1.460386|0.028459|1.068268|1.796700|1.566132|0.032230|0.500000| |8.940995|17.737454|8.918765|5.651166|4.948928|5.686444|9.619646|46.896569|5.263513|3.959830|3.262387|5.692531|4.887142|2.364777|2.057828|3.605977|2.513632|1.637573|1.575878|1.418195|1.331194|1.364688|1.507150|51.993462|1.666073|0.032215|1.223284|2.045154|1.815307|0.037503|0.213447|0.500000| |4.948902|5.651186|8.918676|17.737537|8.940978|5.686409|9.619568|46.899989|5.264723|3.962198|3.261908|5.684460|4.890270|2.367574|2.081903|3.729663|2.502886|1.639449|1.599139|1.438861|1.338791|1.359338|1.495588|50.724532|1.680945|0.032403|1.244534|2.086218|1.855209|0.038615|0.107495|0.124262|0.500000| |5.641317|4.949670|5.612849|8.853485|17.743368|8.959070|16.723601|27.570022|3.436538|2.742636|2.436424|4.417346|3.750658|1.897712|1.688898|2.985532|2.090655|1.388626|1.347387|1.230473|1.162064|1.185875|1.292122|44.508012|1.470350|0.028588|1.082298|1.824282|1.591475|0.032926|0.124591|0.107496|0.213448|0.500000| |4.307099|5.761788|6.481516|4.898752|3.906457|3.756079|6.830867|56.207248|17.627260|8.841233|6.894738|12.208236|8.488460|3.807652|3.015759|5.132942|3.530819|2.188558|2.056347|1.791960|1.664673|1.727165|1.967441|68.287211|2.035514|0.038962|1.483543|2.439346|2.238932|0.046000|0.104580|0.166233|0.126217|0.092080|0.500000| |3.907967|4.900669|6.484798|5.765186|4.309324|3.757732|6.833406|56.208625|17.626919|8.842343|6.887259|12.168626|8.490072|3.810767|3.045649|5.276066|3.517510|2.189820|2.076873|1.808529|1.670411|1.722360|1.956411|67.081441|2.046207|0.039091|1.498655|2.467150|2.268794|0.046818|0.092108|0.126248|0.166320|0.104629|0.302690|0.500000| |2.833824|3.485697|4.259154|3.759066|2.975987|2.684925|5.109191|46.326348|8.779554|17.556948|9.031056|10.982293|13.227360|4.895817|4.068840|7.578807|4.326642|2.660026|2.597889|2.199873|1.963226|1.983952|2.270330|73.900767|2.384811|0.044849|1.775665|2.902558|2.761371|0.057887|0.070019|0.097057|0.112083|0.075062|0.172835|0.210262|0.500000| |2.975375|3.758318|4.261115|3.488082|2.834931|2.685091|5.109207|46.397286|8.783298|17.553715|9.029863|10.994536|13.201051|4.883359|3.995648|7.170670|4.348132|2.656307|2.557266|2.169721|1.953290|1.990389|2.286280|75.464721|2.367355|0.044643|1.750447|2.857352|2.707750|0.056362|0.075032|0.112013|0.097161|0.070051|0.210133|0.172879|0.304926|0.500000| |2.025390|2.293233|2.434155|2.223829|1.976797|1.905787|3.849702|20.276126|3.746516|4.718581|7.141526|12.535535|16.566928|17.595076|8.802976|10.648647|10.116141|4.827205|3.904754|3.084815|2.842449|3.123760|4.031470|142.966332|3.215536|0.060049|2.255662|3.530835|3.516871|0.069539|0.053227|0.066144|0.062461|0.051256|0.105489|0.099342|0.117117|0.127333|0.500000| |2.006184|2.256931|2.467420|2.322282|2.051986|1.932674|3.902001|20.486292|3.822171|4.782704|7.388549|13.353907|16.526759|17.591936|8.916422|11.408681|9.338235|4.659993|3.899504|3.078692|2.802912|3.029741|3.842296|131.460550|3.190489|0.059431|2.259043|3.544894|3.540764|0.070543|0.052015|0.063386|0.066843|0.053870|0.101942|0.107831|0.127555|0.118043|0.302375|0.500000| |1.637823|1.808771|1.908697|1.790324|1.624006|1.565655|3.223582|15.461838|2.643410|3.152279|4.050208|7.131311|9.009444|7.848796|9.457860|10.866938|26.069654|9.372898|5.760190|4.320264|4.086529|4.869277|7.556280|259.160310|4.287062|0.078737|2.875401|4.336075|4.516883|0.085338|0.043432|0.051677|0.050700|0.042849|0.073144|0.071981|0.084215|0.086012|0.235118|0.197801|0.500000| |1.460446|1.618679|1.734796|1.640142|1.476261|1.406559|2.895492|14.419245|2.284751|2.777498|3.123397|5.007576|7.076179|4.498929|7.011295|15.541898|9.632515|8.873208|17.834608|8.920480|5.610174|4.899548|5.641703|128.992340|5.942159|0.099214|4.588507|6.571703|9.105517|0.184780|0.038546|0.046081|0.047241|0.039216|0.060524|0.061573|0.080329|0.078028|0.110564|0.112538|0.144275|0.500000| |1.176031|1.263808|1.313713|1.257916|1.171250|1.137913|2.398319|10.281126|1.625531|1.823023|2.068407|3.635959|4.173990|2.765509|3.260477|5.349241|5.692226|5.593810|4.894393|5.630359|8.898106|17.762681|8.891019|224.078350|8.980545|0.180698|4.558915|6.522433|5.941656|0.099276|0.031624|0.035917|0.035608|0.031412|0.044877|0.044620|0.050289|0.050633|0.077849|0.075265|0.115556|0.106679|0.500000| 4217.660152 -15738.009907 4722.524672 -276.727170 -7074.552253 2852.271645 -4222.280608 2.001096 4062000000000023 448DEF780AC1402C 44103C752CE24E32 41E329547A000000 B7A16C2614EA0800 43C020BD3C8BD8C8