Version2.4 2021-05-22T00:01:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 21-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1cc(cc(c1OCc2ccc(cc2Cl)Cl)Br)C[NH2+]C[C@@H]3CCCO3 C16688541 RHF 6-31G(d) (6D,7F) CCOc1cc(cc(c1OCc2ccc(cc2Cl)Cl)Br)C[NH2+]C[C@@H]3CCCO3 C01[X(C21H25Br1Cl2N1O3)] 153 C1 493 CCOc1cc(C[NH2+]C[C@@H]2CCCO2)cc(c1OCc1ccc(cc1Cl)Cl)Br CCOc1cc(C[NH2+]C[C@@H]2CCCO2)cc(c1OCc1ccc(cc1Cl)Cl)Br CCOc1cc(C[NH2+]C[C@@H]2CCCO2)cc(Br)c1OCc3ccc(Cl)cc3Cl InChIKey=ZYSQTFQFKYMPKV-KRWDZBQOSA-O InChI=1S/C21H24BrCl2NO3/c1-2-26-20-9-14(11-25-12-17-4-3-7-27-17)8-18(22)21(20)28-13-15-5-6-16(23)10-19(15)24/h5-6,8-10,17,25H,2-4,7,11-13H2,1H3/p+1/t17-/m0/s1 InChI=1/C21H24BrCl2NO3/c1-2-26-20-9-14(11-25-12-17-4-3-7-27-17)8-18(22)21(20)28-13-15-5-6-16(23)10-19(15)24/h5-6,8-10,17,25H,2-4,7,11-13H2,1H3/p+1/t17-/m0/s1/fC21H25BrCl2NO3/h25H/q+1 CCOc1cc(cc(c1OCc2ccc(cc2Cl)Cl)Br)C[NH2+]C[C@@H]3CCCO3 C01[X(C21H25Br1Cl2N1O3)] 153 C01 493 CCOc1cc(C[NH2+]C[C@@H]2CCCO2)cc(c1OCc1ccc(cc1Cl)Cl)Br CCO[C]1[CH][C]([CH][C]([C]1OC[C]1[CH][CH][C]([CH][C]1Cl)Cl)Br)C[NH2]C[C@@H]1CCCO1 CCO[C]1[CH][C]([CH][C](Br)[C]1OC[C]2[CH][CH][C](Cl)[CH][C]2Cl)C[NH2]C[C@@H]3CCCO3 InChIKey=FJVSNQTVXBGCJH-KRWDZBQOSA-N InChI=1S/C21H25BrCl2NO3/c1-2-26-20-9-14(11-25-12-17-4-3-7-27-17)8-18(22)21(20)28-13-15-5-6-16(23)10-19(15)24/h5-6,8-10,17H,2-4,7,11-13,25H2,1H3/t17-/m0/s1 InChI=1/C21H25BrCl2NO3/c1-2-26-20-9-14(11-25-12-17-4-3-7-27-17)8-18(22)21(20)28-13-15-5-6-16(23)10-19(15)24/h5-6,8-10,17H,2-4,7,11-13,25H2,1H3/t17-/m0/s1 3369.7113167149 -4577.4525034 1-A 23409.8351 125 368 493 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.16179 -104.89583 -104.88122 -64.57271 -58.71215 -58.71007 -58.70997 -20.70500 -20.69830 -20.67992 -15.84968 -11.45147 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-0.50379 -0.44034 -0.43097 -0.40807 -0.39319 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -0.00217 0.01825 0.04296 0.06098 0.06608 0.07181 0.08638 0.09524 0.10614 0.12104 0.12750 0.13515 0.14361 0.14864 0.15095 0.16434 0.16940 0.17633 0.18202 0.18728 0.18992 0.19529 0.20145 0.20532 0.20932 0.21621 0.21993 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2.42492 2.43058 2.43552 2.44529 2.45239 2.47770 2.48292 2.49501 2.50051 2.50896 2.51181 2.53552 2.55138 2.56289 2.56436 2.56996 2.58212 2.58628 2.59659 2.62810 2.66580 2.66985 2.67921 2.68924 2.70931 2.73301 2.74445 2.76289 2.79082 2.79977 2.81139 2.82476 2.83056 2.85973 2.86632 2.89446 2.89962 2.91140 2.93012 2.93846 2.94820 2.96660 2.97083 2.97712 3.00116 3.02623 3.05431 3.05882 3.07096 3.07412 3.11949 3.13583 3.15918 3.21109 3.22926 3.24559 3.29512 3.35033 3.45754 3.56942 3.69813 3.70144 4.15439 4.30881 4.36291 4.39904 4.42033 4.43020 4.44033 4.46718 4.48694 4.51589 4.53343 4.58256 4.59381 4.61518 4.63247 4.66736 4.67326 4.69920 4.72326 4.72950 4.79041 4.80381 4.82841 4.89986 4.95352 5.05927 5.38758 9.20796 74.83417 10.64011 24.8295 5.3868 -0.3777 25.4099 |XX|YY|ZZ|XY|XZ|YZ| -42.0543 -164.4141 -183.5734 5.3477 9.2079 -2.6835 |XX|YY|ZZ|XY|XZ|YZ| 87.9596 -34.4001 -53.5595 5.3477 9.2079 -2.6835 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 1102.2987 14.0329 -30.1311 75.3600 -26.3480 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43 44 45 46 47 48 49 50 51 52 53 6 6 8 6 6 6 6 6 6 8 6 6 6 6 6 6 6 17 17 35 6 7 1 1 6 6 1 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 34.96885 78.91834 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 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 1.00783 8277.7359 38395.3818 40297.7192 0.99996 -0.00439 0.00722 0.00502 0.99588 -0.09055 -0.00679 0.09058 0.99587 1 0.01046 0.00226 0.00215 0.21802 0.04700 0.04479 9.05 17.67 22.52 26.63 37.30 60.73 77.35 82.43 105.83 141.03 152.05 153.35 154.37 196.11 222.53 233.68 259.52 278.77 287.82 308.31 324.81 373.50 375.68 386.29 404.37 413.66 469.56 472.20 489.85 536.91 591.61 603.94 612.45 638.80 707.26 726.81 741.04 789.39 870.04 892.88 911.54 929.44 933.67 975.71 1031.47 1058.23 1080.68 1109.63 1151.81 1214.16 1232.15 1274.16 1283.41 1299.11 1315.40 1348.25 1353.02 1360.61 1388.34 1396.76 1429.63 1432.21 1439.59 1458.75 1480.38 1511.63 1516.78 1562.67 1574.07 1575.81 1586.06 1636.22 1639.11 1646.31 1674.38 1688.34 1689.85 1733.25 1756.53 1775.38 1784.97 1812.36 1835.62 1850.42 1855.40 1868.12 1874.39 1912.58 1915.54 1936.72 1953.57 1997.46 2014.71 2026.59 2037.04 2059.03 2060.95 2100.39 2101.96 2116.67 2123.07 2154.86 2187.94 2195.25 2211.53 2223.87 2229.95 2252.66 2263.73 2276.13 2293.48 2300.18 2341.21 2351.41 2357.57 2362.65 2373.37 2377.14 2381.00 2383.42 2404.89 2416.07 2418.85 2530.67 2546.54 2568.98 2591.83 2641.75 4615.17 4629.87 4640.95 4655.35 4658.75 4671.18 4675.94 4679.86 4708.31 4721.10 4733.64 4740.65 4742.07 4757.82 4761.35 4787.93 4800.81 4808.26 4869.72 4880.66 4897.57 4921.85 4933.52 5234.64 5341.97 0.466228 0.492921 0.493865 0.401211 -4576.986276 -4576.959583 -4576.958638 -4577.051292 3.107630D-04 MUNgauss RevisionA2.1 retrievium 22-May-2021 DUDE CCOc1cc(cc(c1OCc2ccc(cc2Cl)Cl)Br)C[NH2+]C[C@@H]3CCCO3 C16688541 RHF 6-31G(d) (6D,10F) C1 488.039485 |X|Y|Z| 137.035502 53.429978 42.146044 67.575868 22 6 7 8 19 1 2 |36.858105| |12.585085|36.858105| |8.061291|13.454395|73.516695| |5.240514|7.961084|25.447913|36.858105| |4.388602|6.654472|14.062230|13.776323|36.858105| |3.327888|4.475093|9.252334|7.906243|13.636487|36.858105| |2.974240|3.769564|8.224848|6.828220|7.912128|13.836255|36.858105| |3.207392|3.974496|9.457632|7.919546|6.888687|7.975513|13.691865|36.858105| |4.098085|5.228710|14.621526|13.513907|7.895697|6.852632|7.893505|13.825392|36.858105| |4.093883|4.706318|12.820716|8.014308|5.245281|4.623426|5.231163|8.044336|14.201394|73.516695| |3.918526|4.249901|10.736997|6.030497|4.322687|3.846933|4.236322|5.842914|8.118389|23.876053|36.858105| |3.474016|3.490726|8.023933|4.266277|3.291808|2.994320|3.268614|4.233715|5.243521|14.195020|12.622369|36.858105| |3.243131|3.218821|7.196938|3.847780|3.030916|2.790741|3.059634|3.919694|4.699250|12.468037|7.515199|13.730889|36.858105| |2.794475|2.694545|5.690786|3.023177|2.491189|2.322172|2.513615|3.070349|3.504810|8.262028|5.000006|7.884418|13.763240|36.858105| |2.590893|2.463620|5.080597|2.682478|2.251497|2.102928|2.253375|2.691209|3.031082|6.831733|4.437427|6.842704|7.978887|13.795692|36.858105| |2.695871|2.570294|5.325619|2.801273|2.343771|2.178383|2.324714|2.775486|3.149078|7.043191|5.012788|7.855551|6.881072|7.929683|13.782720|36.858105| |3.094258|3.015659|6.506540|3.423433|2.778678|2.553179|2.739188|3.361048|3.939059|9.183499|7.575044|13.714656|8.021271|6.924053|8.015987|13.794145|36.858105| |2.985626|2.945407|6.175475|3.280075|2.745722|2.528746|2.667261|3.158483|3.617292|7.626159|6.284634|6.998974|4.767745|4.234502|4.794271|7.091071|10.899576|448.794386| |2.172729|2.049874|4.080136|2.166450|1.875031|1.769679|1.879395|2.176469|2.385446|5.092888|3.159252|4.213746|4.774469|7.041943|10.967592|7.063182|4.791206|28.475087|448.794386| |2.561352|2.944777|6.589269|4.592602|4.098348|4.622721|6.723361|10.117673|6.730982|11.131560|5.186808|4.248880|4.092386|3.277596|2.858749|2.900324|3.426697|25.041679|18.620954|2539.412838| |2.830922|3.651818|6.884697|5.033988|7.585426|12.662075|7.644295|5.054571|4.446682|6.021016|2.969300|2.427132|2.286959|1.962643|1.804152|1.864845|2.137580|17.248731|12.466259|121.916943|36.858105| |2.603229|3.262233|6.073688|4.225104|5.751029|7.712546|5.863236|4.273080|3.820247|5.380154|2.799143|2.294885|2.119820|1.837284|1.720373|1.804762|2.070646|17.240014|11.942312|110.147261|12.631585|53.358707| |2.849173|3.621928|6.641658|4.549987|6.235370|7.260294|5.368238|4.184008|3.943501|5.565227|2.951658|2.392796|2.178120|1.882244|1.773026|1.877541|2.170726|18.357177|12.253105|106.261932|9.217902|25.678570|0.500000| |2.456570|3.021479|5.803184|4.063053|5.170182|7.123367|6.307840|4.556570|3.891098|5.504180|2.897574|2.365119|2.170156|1.877744|1.762690|1.857021|2.138494|17.910200|12.202952|120.711532|9.143873|25.591923|0.329752|0.500000| |2.239047|2.706241|4.878314|3.211496|4.086963|4.951728|4.128797|3.232439|2.946074|4.351568|2.296185|1.945016|1.817898|1.606036|1.515758|1.582959|1.784795|14.882148|10.693719|89.673350|7.473799|17.332357|0.255559|0.260264|36.858105| |2.040217|2.402417|4.349017|2.794575|3.358154|3.883393|3.467115|2.857638|2.624010|3.979045|2.162461|1.847924|1.710844|1.523970|1.456609|1.534685|1.725656|14.669886|10.326830|82.681796|4.958674|10.583166|0.196186|0.211407|12.491983|36.858105| |2.133080|2.506798|4.479380|2.831010|3.375913|3.723062|3.271870|2.770507|2.613404|3.987853|2.198315|1.874336|1.719889|1.532565|1.473503|1.563376|1.763045|15.187968|10.434128|79.494222|4.522554|9.393907|0.204114|0.181189|8.884415|17.537975|0.500000| |1.767372|2.033788|3.649620|2.295687|2.680569|3.034566|2.790313|2.363784|2.182215|3.388132|1.845313|1.611885|1.508989|1.361718|1.306437|1.368489|1.517919|12.834024|9.376855|70.969074|3.760006|6.762182|0.126431|0.136145|7.430140|12.369663|0.242262|36.858105| |1.640878|1.873135|3.425333|2.167126|2.478392|2.859514|2.754210|2.344566|2.119403|3.315266|1.808054|1.588850|1.492242|1.350515|1.296111|1.355025|1.498076|12.623496|9.324679|72.760434|3.430625|5.898489|0.107450|0.128399|5.654272|7.920911|0.163134|12.415224|36.858105| |1.737915|1.991381|3.704683|2.367198|2.682553|3.123970|3.079907|2.628082|2.348094|3.658076|2.018094|1.754037|1.627295|1.463474|1.408397|1.484889|1.656343|14.121439|10.054169|81.898867|3.613141|6.483860|0.119901|0.153820|5.511341|8.183532|0.176954|8.021643|12.520010|36.858105| |1.994650|2.337538|4.361116|2.843927|3.329611|3.972972|3.782705|3.113108|2.771141|4.202452|2.300614|1.955599|1.799850|1.597894|1.528666|1.616685|1.826301|15.591312|10.791139|92.284422|4.759064|9.825462|0.176808|0.249284|8.122488|13.542317|0.259275|8.036235|8.192426|13.369754|73.516695| |17.567322|8.898548|10.237119|4.241898|3.831727|2.992482|2.648828|2.776990|3.390194|5.926583|3.213452|2.910050|2.751138|2.437242|2.289762|2.372681|2.660792|20.946382|15.815252|76.864146|2.645397|3.342710|0.074661|0.063791|2.158856|1.971380|0.057518|1.724386|1.588620|1.665702|3.380752|0.500000| |17.592970|8.872160|12.934754|4.915333|4.021722|3.142018|2.883856|3.170345|4.060516|7.531553|3.934056|3.632442|3.535522|3.056537|2.773253|2.810912|3.174580|23.476240|18.639392|87.999585|2.660136|3.278297|0.071771|0.063662|2.082992|1.894135|0.054370|1.656065|1.553097|1.640258|3.317062|0.300532|0.500000| |17.586908|8.864492|12.913495|4.870564|4.011247|3.123745|2.854588|3.126207|3.994655|7.334989|4.231681|3.779996|3.395221|2.931826|2.782242|2.973533|3.461130|27.512715|18.529153|86.674512|2.656826|3.414827|0.076822|0.066697|2.158461|2.004049|0.058606|1.734816|1.617528|1.729144|3.516040|0.300653|0.300851|0.500000| |8.836415|17.558602|16.528597|7.146794|6.762660|4.603495|3.776947|3.845549|4.824979|7.539381|3.671136|3.093175|2.956246|2.507426|2.269333|2.321828|2.667517|20.596134|15.398988|97.028075|3.848837|4.486241|0.099392|0.083316|2.765722|2.398331|0.068667|2.045831|1.878343|1.968580|4.100022|0.212440|0.212167|0.173288|0.500000| |8.842393|17.545195|16.507746|7.016968|6.716424|4.547657|3.712821|3.768830|4.718031|7.345803|3.912121|3.184351|2.873639|2.437786|2.274918|2.411939|2.832321|23.177238|15.340098|95.285195|3.839130|4.857969|0.114353|0.090524|2.950557|2.634746|0.077885|2.200527|1.996051|2.128556|4.496244|0.212529|0.173411|0.212267|0.300168|0.500000| |4.670059|7.407237|12.592922|8.933088|17.746347|8.886096|5.643081|4.962670|5.621848|7.519050|3.662393|2.909823|2.698274|2.270208|2.076385|2.160861|2.521733|20.244753|14.089751|113.299188|7.038821|7.593631|0.175520|0.131381|4.175961|3.388031|0.096477|2.719164|2.447814|2.596413|5.715095|0.117681|0.114725|0.115140|0.223714|0.226917|0.500000| |2.548097|3.116852|6.524564|4.930402|5.618198|8.886262|17.733147|8.932441|5.643465|7.530082|3.585144|2.892875|2.744975|2.308367|2.085610|2.141318|2.478438|19.456047|14.180227|222.145866|7.023816|7.765902|0.136307|0.181389|4.221781|3.573465|0.090682|2.918535|2.973682|3.339095|7.170546|0.064139|0.069041|0.068331|0.087387|0.085975|0.123770|0.500000| |3.324942|3.670551|8.766451|5.334099|4.124360|3.881132|4.450850|6.152652|7.321196|16.539672|17.577634|8.895832|5.921220|4.318747|3.992905|4.598168|6.710500|51.312716|23.610618|200.752556|3.021297|3.973195|0.085077|0.086092|2.382421|2.276065|0.064068|1.932674|1.914342|2.172450|4.398470|0.078173|0.090957|0.099080|0.089847|0.097716|0.096393|0.106783|0.500000| |4.644490|4.996014|12.776772|6.445717|4.557875|3.847818|3.985967|5.100428|7.227282|16.535159|17.616644|8.891822|5.847523|4.287746|3.988900|4.625889|6.804265|52.892139|23.592468|143.478366|2.999686|3.904989|0.086140|0.081282|2.351129|2.220743|0.063664|1.883520|1.820157|2.027938|4.143570|0.103166|0.124319|0.146520|0.113337|0.129524|0.110143|0.092972|0.301092|0.500000| |3.331248|3.394203|7.722957|4.231327|3.295847|3.041991|3.370075|4.406680|5.327155|14.534923|6.970362|8.957045|17.780116|8.957856|5.675548|4.961104|5.688687|31.548076|31.650946|154.953244|2.458258|3.032526|0.063035|0.063085|1.900340|1.764349|0.048932|1.553793|1.536086|1.666813|3.291338|0.078248|0.102505|0.093615|0.088540|0.082639|0.080465|0.083310|0.153628|0.150799|0.500000| |2.593774|2.500447|5.177362|2.771569|2.325889|2.185687|2.360997|2.836539|3.172079|7.192785|4.077809|5.624807|8.909889|17.754186|8.934227|5.647834|4.981351|27.447533|53.735190|103.773034|1.866946|2.361472|0.049030|0.049079|1.528760|1.444972|0.040189|1.299936|1.291275|1.389106|2.683560|0.063676|0.079705|0.074102|0.065901|0.062637|0.059254|0.060798|0.099978|0.099129|0.215589|0.500000| |2.459805|2.332683|4.715406|2.486186|2.124849|1.985393|2.101527|2.454164|2.736552|5.869391|4.097108|5.615581|4.960521|5.641906|8.901821|17.772456|8.922918|54.406263|53.769762|86.999535|1.725467|2.298439|0.048886|0.048281|1.495133|1.462479|0.041524|1.311409|1.299230|1.423144|2.736374|0.061134|0.070362|0.075739|0.058666|0.061700|0.055009|0.054244|0.108324|0.109204|0.107735|0.124160|0.500000| |2.496049|3.108338|5.900571|4.202116|5.650523|8.829788|7.141486|4.718142|3.965580|5.535182|2.720805|2.271565|2.173078|1.881745|1.725596|1.768477|2.005181|16.021757|12.018410|121.799092|17.636454|12.425573|0.181212|0.221413|6.941638|4.696084|0.113444|3.755722|3.570199|3.677827|8.269801|0.065081|0.066358|0.065283|0.091423|0.088670|0.144038|0.212782|0.077455|0.074795|0.065195|0.050137|0.045508|0.500000| 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