Version2.0 2020-07-30T07:10:25Z 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 CC[NH+](CC)[C@H]1c2cccc3c2c(ccc3)[C@H]1NS(=O)(=O)c4ccc(cc4)Cl C04701004 RHF 6-31G(d) (6D,7F) CC[NH+](CC)[C@H]1c2cccc3c2c(ccc3)[C@H]1NS(=O)(=O)c4ccc(cc4)Cl C01[X(C22H24Cl1N2O2S1)] 150 C1 476 CC[NH+]([C@@H]1[C@H](NS(=O)(=O)c2ccc(cc2)Cl)c2c3c1cccc3ccc2)CC CC[NH+]([C@@H]1[C@H](NS(=O)(=O)c2ccc(cc2)Cl)c2c3c1cccc3ccc2)CC CC[NH+](CC)[C@@H]1[C@H](N[S](=O)(=O)c2ccc(Cl)cc2)c3cccc4cccc1c34 InChIKey=XQJAEIMAOFEDKS-YADHBBJMSA-O InChI=1S/C22H23ClN2O2S/c1-3-25(4-2)22-19-10-6-8-15-7-5-9-18(20(15)19)21(22)24-28(26,27)17-13-11-16(23)12-14-17/h5-14,21-22,24H,3-4H2,1-2H3/p+1/t21-,22+/m1/s1 InChI=1/C22H23ClN2O2S/c1-3-25(4-2)22-19-10-6-8-15-7-5-9-18(20(15)19)21(22)24-28(26,27)17-13-11-16(23)12-14-17/h5-14,21-22,24H,3-4H2,1-2H3/p+1/t21-,22+/m1/s1/fC22H24ClN2O2S/h25H/q+1 CC[NH+](CC)[C@H]1c2cccc3c2c(ccc3)[C@H]1NS(=O)(=O)c4ccc(cc4)Cl C01[X(C22H24Cl1N2O2S1)] 150 C01 476 CC[NH+]([C@@H]1[C@H](NS(=O)(=O)c2ccc(cc2)Cl)c2c3c1cccc3ccc2)CC CC[NH]([C@@H]1[C@H](N[S@]([O])(=O)[C]2[CH][CH][C]([CH][CH]2)Cl)[C]2[C]3[C]1[CH][CH]=[CH][C]3[CH]=[CH][CH]=2)CC CC[NH](CC)[C@H]1[C]2[CH]C=C[C]3C=CC=C([C]23)[C@H]1N[S]([O])(=O)[C]4[CH][CH][C](Cl)[CH][CH]4 InChIKey=CLUIORIWVLJZFO-YADHBBJMSA-N InChI=1S/C22H24ClN2O2S/c1-3-25(4-2)22-19-10-6-8-15-7-5-9-18(20(15)19)21(22)24-28(26,27)17-13-11-16(23)12-14-17/h5-14,21-22,25H,3-4H2,1-2H3,(H,24,26,27)/t21-,22+/m1/s1 InChI=1/C22H24ClN2O2S/c1-3-25(4-2)22-19-10-6-8-15-7-5-9-18(20(15)19)21(22)24-28(26,27)17-13-11-16(23)12-14-17/h5-14,21-22,25H,3-4H2,1-2H3,(H,24,26,27)/t21-,22+/m1/s1/f/h24H 3057.1073642601 -1962.4264936 1-A 12913.7505 109 367 476 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.92118 -92.33018 -20.67681 -20.67092 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2.49715 2.50117 2.50309 2.51014 2.51850 2.52391 2.52987 2.53979 2.55195 2.55478 2.55891 2.57152 2.57762 2.59013 2.60254 2.60678 2.64543 2.68509 2.69702 2.71898 2.74583 2.76728 2.79559 2.80812 2.83243 2.83933 2.84990 2.85502 2.87063 2.87683 2.88623 2.89751 2.91268 2.93932 2.95697 2.96451 2.97732 2.99587 2.99662 2.99771 3.01585 3.02343 3.03272 3.04595 3.05733 3.07156 3.10511 3.14665 3.17190 3.19474 3.24901 3.30237 3.32576 3.38324 3.64252 3.66850 3.80463 4.09594 4.26678 4.35474 4.38212 4.39946 4.41039 4.41468 4.42216 4.42988 4.43834 4.46611 4.48666 4.50510 4.51985 4.53857 4.60522 4.62493 4.63460 4.66583 4.68629 4.71343 4.72279 4.77367 4.79575 4.84235 4.98379 5.05274 5.17807 10.38351 9.4097 0.6471 0.9663 9.4813 |XX|YY|ZZ|XY|XZ|YZ| -109.6255 -153.0689 -170.8527 -15.8162 -1.1810 -9.5903 |XX|YY|ZZ|XY|XZ|YZ| 34.8902 -8.5532 -26.3371 -15.8162 -1.1810 -9.5903 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 184.2910 59.2575 6.2918 98.3581 -42.8303 -16.1419 -25.2533 -19.9504 2.9688 -6.7414 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12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 14.00307 31.97207 15.99491 15.99491 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 1.00783 1.00783 1.00783 1.00783 7682.8570 16611.2820 22669.9120 0.99983 -0.01810 0.00205 0.01812 0.99979 -0.00997 -0.00186 0.01001 0.99995 1 0.01127 0.00521 0.00382 0.23490 0.10865 0.07961 20.21 33.65 37.61 70.98 78.39 115.55 131.67 157.76 205.45 207.09 234.12 249.75 279.21 291.00 330.96 373.71 377.17 391.82 402.48 420.10 431.48 465.21 468.43 514.80 556.04 582.73 608.26 654.82 675.73 713.31 714.11 738.60 757.94 771.94 794.70 834.26 842.22 869.88 895.14 924.04 934.00 970.12 989.00 1018.41 1062.05 1080.72 1129.71 1137.24 1201.24 1210.95 1243.51 1250.37 1254.70 1258.39 1291.95 1334.17 1352.66 1365.75 1369.77 1392.16 1439.96 1452.81 1500.36 1518.54 1532.59 1559.17 1571.83 1584.79 1592.72 1598.04 1607.02 1617.25 1632.13 1641.39 1656.64 1686.98 1694.26 1715.25 1730.49 1745.24 1747.65 1767.26 1799.34 1829.35 1841.26 1854.85 1875.88 1883.00 1898.39 1907.50 1925.33 1965.36 2006.53 2020.56 2053.10 2083.19 2097.73 2106.68 2112.24 2132.85 2154.42 2162.24 2205.63 2231.46 2232.40 2238.89 2267.31 2281.52 2292.64 2314.26 2327.23 2335.21 2352.68 2356.39 2359.99 2363.76 2375.63 2386.46 2400.86 2403.14 2412.45 2532.17 2567.14 2591.38 2602.53 2638.40 4645.96 4652.46 4720.54 4743.57 4746.32 4756.19 4758.75 4768.59 4771.12 4783.38 4846.82 4856.15 4859.50 4871.77 4876.14 4883.97 4891.18 4894.68 4901.42 4917.15 4921.85 4923.19 5217.65 5439.09 0.460911 0.484057 0.485002 0.406128 -1961.965583 -1961.942436 -1961.941492 -1962.020366 2.645447D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE CC[NH+](CC)[C@H]1c2cccc3c2c(ccc3)[C@H]1NS(=O)(=O)c4ccc(cc4)Cl C04701004 RHF 6-31G(d) (6D,10F) C1 415.124703 |X|Y|Z| 62.142992 91.924504 24.532629 51.942460 20 6 7 16 18 1 1 |36.858105| |12.510804|36.858105| |7.483328|12.653527|53.358707| |5.656253|9.381927|25.624575|0.500000| |6.330675|7.577081|17.130521|0.260136|36.858105| |5.283434|6.260661|10.243875|0.200412|12.526254|36.858105| |5.797647|7.372819|17.140189|0.263390|7.685617|4.964910|36.858105| |5.813486|6.240776|12.440761|0.187058|7.681953|4.780054|17.618403|0.500000| |5.197869|6.241332|9.837780|0.176994|4.894989|3.697533|12.436244|0.247697|36.858105| |5.478870|5.935076|7.613954|0.136652|4.061570|3.255907|7.143090|0.173974|13.984212|36.858105| |3.973383|4.180532|5.436527|0.103306|3.132226|2.628301|4.885329|0.124260|7.925667|13.391927|36.858105| |3.221220|3.467578|4.796118|0.094245|2.840597|2.400203|4.424018|0.112285|6.765268|7.814488|13.986827|36.858105| |3.142943|3.503009|5.214176|0.104541|3.082291|2.556821|5.135773|0.126723|7.702123|6.737374|7.912251|13.422367|36.858105| 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|3.640210|4.249659|8.560839|0.173544|6.046530|4.363782|8.641103|0.225987|5.749883|4.108424|3.395037|3.420459|4.241719|5.935265|8.735219|6.432132|4.423792|3.877218|17.665277|0.500000| |3.659612|4.810517|9.590935|0.257971|5.660262|4.631862|7.577981|0.158028|5.740779|4.168047|3.456333|3.462994|4.231384|5.825604|7.752350|5.815398|4.234172|3.817157|12.990363|0.254753|53.358707| |3.019430|3.741121|6.856929|0.172275|4.928321|4.531871|4.892135|0.117305|3.865479|3.077313|2.656959|2.673880|3.152895|3.934673|5.016671|4.469444|3.411252|3.008546|6.930586|0.193417|15.594021|388.023441| |2.851886|3.584616|6.058808|0.157158|4.250697|4.318208|4.028767|0.096355|3.386039|2.820080|2.469096|2.462440|2.814748|3.377495|3.979424|3.615575|2.948191|2.680712|4.979754|0.130931|10.636302|95.112704|73.516695| |3.159603|3.765092|7.089915|0.163398|5.972095|5.412970|4.921973|0.126762|3.662010|2.951281|2.512639|2.483943|2.873569|3.582081|4.446567|3.908779|3.034096|2.714274|6.422928|0.210637|10.566827|94.646818|13.560681|73.516695| |2.436684|2.868899|4.912064|0.113963|3.527609|3.234918|3.815201|0.095742|3.276873|2.667991|2.410790|2.520067|3.031173|3.591442|4.741322|4.894925|3.711497|3.085198|5.435375|0.159359|9.341156|76.889630|13.035584|13.052143|36.858105| |2.190778|2.573801|4.203734|0.097712|2.928904|2.753883|3.240403|0.080780|2.953898|2.471367|2.293898|2.432986|2.904226|3.292495|4.143921|4.491113|3.644209|3.034841|4.326523|0.118769|7.401730|49.732915|11.394010|8.796732|13.715238|36.858105| |1.919865|2.197329|3.501244|0.078879|2.466328|2.319963|2.739423|0.070058|2.565563|2.193884|2.083128|2.240170|2.656951|2.897164|3.562118|4.086162|3.501519|2.875442|3.522318|0.098588|5.488470|33.784960|7.817715|6.808149|7.964433|13.793732|36.858105| |1.845381|2.070826|3.312462|0.072872|2.387543|2.221149|2.631686|0.069066|2.443391|2.093116|1.989391|2.141354|2.539779|2.760810|3.418961|4.002562|3.424026|2.774015|3.371632|0.098502|4.927659|30.068963|6.584039|6.587150|6.943920|7.972248|13.733139|36.858105| |1.981678|2.211032|3.618154|0.078709|2.674163|2.447927|2.902687|0.077473|2.608094|2.202517|2.058641|2.193291|2.613282|2.917674|3.710334|4.248442|3.459554|2.800092|3.803863|0.117522|5.367735|33.739965|6.844585|7.879315|7.963877|6.841103|7.881197|13.748212|36.858105| |2.284839|2.596929|4.413011|0.097442|3.298514|2.976878|3.522944|0.092857|3.020734|2.484641|2.262018|2.373956|2.848436|3.324224|4.385374|4.711826|3.598098|2.947484|4.887484|0.157474|7.118756|49.634962|8.881918|11.593113|13.730724|7.877899|6.839821|7.969626|13.769933|36.858105| 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|17.580915|8.952862|7.522397|0.127633|4.715537|4.275075|4.585418|0.125198|4.505158|5.126785|3.919664|3.121286|2.942959|3.379750|2.987300|2.465456|2.275931|2.426492|3.356406|0.085221|4.310101|18.862503|4.559037|4.833516|2.188967|2.006704|1.775092|1.699973|1.803619|2.048854|11.917441|0.302271|0.303424|0.500000| |8.779216|17.700886|12.453126|0.224980|5.586788|4.757790|7.013660|0.156289|7.217808|7.399859|5.038823|4.030517|3.964307|4.906848|4.195753|3.259917|2.929997|3.129904|4.835246|0.111479|6.488977|25.395771|6.171569|6.092314|2.817067|2.587469|2.216633|2.068289|2.175436|2.523523|14.128250|0.202047|0.172688|0.219441|0.500000| |8.850762|17.648532|12.477316|0.236904|6.921072|7.060516|5.543711|0.133831|4.748824|4.536975|3.471880|2.974768|3.013987|3.654026|3.449990|2.793024|2.469757|2.535492|4.234442|0.104376|6.079836|26.304363|6.620930|6.596419|2.795547|2.531086|2.151213|2.011191|2.132909|2.502315|13.694491|0.172759|0.216840|0.208430|0.304810|0.500000| |7.214392|6.969235|12.364086|0.182291|17.654121|8.772375|6.903219|0.223832|4.699087|4.082206|3.141582|2.804616|2.979673|3.739498|3.808833|3.058678|2.595614|2.567771|5.100607|0.145652|6.116018|27.992066|6.108160|8.338195|3.038509|2.567143|2.218684|2.179477|2.441218|2.932603|14.750477|0.198227|0.229724|0.142808|0.143832|0.168130|0.500000| |4.786659|5.587502|12.395885|0.224133|17.713595|8.933453|7.484309|0.212802|4.676369|3.738779|2.970818|2.784794|3.117436|4.034130|4.559101|3.639945|2.921697|2.765499|7.041908|0.221967|8.751512|42.209907|8.294969|14.592451|4.152093|3.286374|2.742492|2.689627|3.097686|3.960223|17.514503|0.131143|0.137142|0.105167|0.127092|0.143253|0.302035|0.500000| |4.333059|4.706415|7.538233|0.147480|8.983182|17.591446|4.167376|0.116585|3.183323|2.828175|2.340032|2.165585|2.310937|2.773941|2.950103|2.528199|2.159517|2.086297|3.838221|0.111754|5.430191|29.579985|6.948135|9.372910|3.095478|2.617374|2.237406|2.176136|2.425637|2.935150|14.660818|0.108389|0.140162|0.100374|0.104984|0.141349|0.209891|0.220907|0.500000| |4.457840|5.670081|9.372458|0.215461|8.789814|17.571357|4.674712|0.118680|3.573609|3.112903|2.554666|2.368151|2.548198|3.103445|3.310079|2.791249|2.362975|2.283289|4.410653|0.120112|6.999433|37.804961|9.627219|10.788964|3.582236|3.060215|2.521015|2.368048|2.583026|3.174451|15.655550|0.107795|0.132069|0.104827|0.127690|0.185543|0.172280|0.210896|0.303430|0.500000| |5.991185|6.713614|8.965592|0.170053|8.713379|17.599085|4.411459|0.118569|3.493059|3.218114|2.603259|2.335158|2.426751|2.903883|2.937989|2.469798|2.151968|2.135851|3.724138|0.101046|5.309451|26.344233|6.508661|7.402535|2.775302|2.435235|2.083093|1.989461|2.159700|2.561137|13.542827|0.133581|0.203370|0.137298|0.137909|0.232059|0.210612|0.173315|0.302761|0.299610|0.500000| |7.083810|6.884012|7.689311|0.132897|4.183529|3.406437|6.293560|0.162281|8.881339|17.775639|8.900593|5.640678|4.889334|5.636829|4.235449|3.327397|3.150451|3.587646|4.300960|0.102270|5.078067|20.367181|4.743948|4.991905|2.447357|2.261583|2.009944|1.922441|2.027894|2.288046|13.435750|0.234531|0.141501|0.192440|0.237596|0.141443|0.120533|0.102644|0.081644|0.088561|0.096563|0.500000| |3.747758|3.777307|4.706899|0.089546|2.799467|2.411191|3.973555|0.104017|5.666972|8.862140|17.732578|9.024810|5.630622|5.013436|3.664093|3.145777|3.287385|4.108433|3.293076|0.079921|3.994270|16.623415|3.925970|3.965629|2.129937|2.042136|1.871103|1.790617|1.844587|2.008348|12.845542|0.115280|0.086260|0.107353|0.124944|0.089257|0.078955|0.073068|0.060060|0.064876|0.067468|0.218190|0.500000| |2.771530|2.931059|4.005869|0.079470|2.448480|2.115871|3.542223|0.091926|4.896516|5.586741|8.996549|17.723197|8.796887|5.641973|4.137088|3.866909|4.581893|6.784173|3.316045|0.080729|4.006047|16.777495|3.912357|3.903870|2.269346|2.225453|2.086275|2.000425|2.026381|2.153702|14.511697|0.083740|0.067023|0.075870|0.093104|0.071610|0.067412|0.066910|0.053613|0.058173|0.057496|0.124444|0.217414|0.500000| |2.499247|2.840196|4.752989|0.101748|3.169380|2.674156|4.388221|0.112246|4.242504|3.333888|3.151545|3.579567|4.875716|5.631685|8.926226|17.726548|8.811467|5.613520|6.486484|0.177699|7.632747|34.212254|6.717318|7.456514|5.944559|5.326305|4.970252|5.073876|5.537778|6.047482|31.086132|0.072945|0.064875|0.062742|0.080797|0.072223|0.081013|0.099615|0.069894|0.076568|0.066420|0.079849|0.074429|0.088400|0.500000| |2.160328|2.383197|3.685775|0.077198|2.412803|2.092029|3.316227|0.086317|3.651493|3.146466|3.289091|4.105917|5.621682|4.998583|5.681838|8.849568|17.732134|9.018823|4.009524|0.104177|4.895912|21.901353|4.803771|4.898739|3.497507|3.539897|3.581625|3.572715|3.508427|3.469899|25.733881|0.063550|0.055392|0.056035|0.070058|0.060596|0.063781|0.071710|0.054626|0.059259|0.053935|0.074433|0.078666|0.108565|0.214807|0.500000| 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