Version2.4 2021-04-30T22:46:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 25-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c(c(c1Cl)S(=O)(=O)N2CC[C@H](C2)O)C)Cl C61706967 RHF 6-31G(d) (6D,7F) Cc1cc(c(c(c1Cl)S(=O)(=O)N2CC[C@H](C2)O)C)Cl C01[X(C12H15Cl2N1O3S1)] 96 C1 327 O[C@@H]1CCN(C1)S(=O)(=O)c1c(Cl)c(C)cc(c1C)Cl O[C@@H]1CCN(C1)S(=O)(=O)c1c(Cl)c(C)cc(c1C)Cl Cc1cc(Cl)c(C)c(c1Cl)[S](=O)(=O)N2CC[C@@H](O)C2 InChIKey=BGYLWCPOALPLDK-SECBINFHSA-N InChI=1S/C12H15Cl2NO3S/c1-7-5-10(13)8(2)12(11(7)14)19(17,18)15-4-3-9(16)6-15/h5,9,16H,3-4,6H2,1-2H3/t9-/m1/s1 InChI=1/C12H15Cl2NO3S/c1-7-5-10(13)8(2)12(11(7)14)19(17,18)15-4-3-9(16)6-15/h5,9,16H,3-4,6H2,1-2H3/t9-/m1/s1 Cc1cc(c(c(c1Cl)S(=O)(=O)N2CC[C@H](C2)O)C)Cl C01[X(C12H15Cl2N1O3S1)] 96 C01 327 O[C@@H]1CCN(C1)S(=O)(=O)c1c(Cl)c(C)cc(c1C)Cl O[C@@H]1CCN(C1)S(=O)(=O)[C]1[C]([C]([CH][C]([C]1C)Cl)C)Cl C[C]1[CH][C](Cl)[C](C)[C]([C]1Cl)[S](=O)(=O)N2CC[C@@H](O)C2 InChIKey=BGYLWCPOALPLDK-SECBINFHSA-N InChI=1S/C12H15Cl2NO3S/c1-7-5-10(13)8(2)12(11(7)14)19(17,18)15-4-3-9(16)6-15/h5,9,16H,3-4,6H2,1-2H3/t9-/m1/s1 InChI=1/C12H15Cl2NO3S/c1-7-5-10(13)8(2)12(11(7)14)19(17,18)15-4-3-9(16)6-15/h5,9,16H,3-4,6H2,1-2H3/t9-/m1/s1 2031.0208469092 -2058.5524896 1-A 6630.1821 84 243 327 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83982 -104.83792 -92.21251 -20.57494 -20.55022 -20.55012 -15.59565 -11.33402 -11.31877 -11.29905 -11.29528 -11.29387 -11.27773 -11.27754 -11.27080 -11.26670 -11.24340 -11.23883 -11.22353 -10.57348 -10.57134 -9.18308 -8.04286 -8.04069 -8.03942 -8.03938 -8.03738 -8.03732 -6.86954 -6.86918 -6.86816 -1.48021 -1.38659 -1.35185 -1.26833 -1.23081 -1.17751 -1.11095 -1.10004 -1.07089 -1.01512 -1.00393 -0.99998 -0.93090 -0.91182 -0.86302 -0.82463 -0.80228 -0.78769 -0.74544 -0.72781 -0.70858 -0.69752 -0.67719 -0.66157 -0.64135 -0.62194 -0.61472 -0.60671 -0.60293 -0.58957 -0.58779 -0.58371 -0.58066 -0.57828 -0.55722 -0.54914 -0.54322 -0.54094 -0.52992 -0.52505 -0.51754 -0.50936 -0.49488 -0.48670 -0.47573 -0.46111 -0.45851 -0.45639 -0.44903 -0.44433 -0.39589 -0.36549 -0.33980 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.08234 0.11018 0.17246 0.20125 0.20860 0.22681 0.24214 0.24412 0.26420 0.26958 0.27569 0.28428 0.28625 0.30241 0.30392 0.30890 0.31351 0.31806 0.32088 0.33091 0.33700 0.34314 0.34662 0.36831 0.37930 0.39400 0.40152 0.41297 0.42840 0.43512 0.45544 0.46326 0.47344 0.48912 0.49585 0.53409 0.53913 0.56231 0.57001 0.59154 0.60921 0.61500 0.62783 0.63460 0.63702 0.65920 0.68321 0.68788 0.69608 0.70745 0.72105 0.72297 0.74191 0.75107 0.76554 0.77362 0.78553 0.79413 0.80631 0.81366 0.82629 0.84476 0.86242 0.87940 0.88430 0.89261 0.90289 0.90844 0.91195 0.93194 0.93546 0.94065 0.94707 0.96131 0.97491 0.98425 0.99506 1.00591 1.02133 1.03235 1.05341 1.05458 1.07502 1.07660 1.08575 1.10383 1.11003 1.11432 1.12198 1.12640 1.13043 1.13930 1.14699 1.15454 1.15880 1.16238 1.16711 1.17151 1.17798 1.18074 1.19839 1.19921 1.22443 1.23127 1.23609 1.24333 1.24865 1.25514 1.27328 1.27530 1.29759 1.30251 1.30542 1.33258 1.34086 1.35876 1.36420 1.39044 1.40362 1.41479 1.41811 1.44531 1.45653 1.46948 1.47639 1.49669 1.51404 1.53495 1.54995 1.55831 1.57792 1.59062 1.61889 1.62621 1.65507 1.67855 1.70340 1.71958 1.72574 1.72956 1.75073 1.76730 1.77903 1.79615 1.81308 1.82962 1.85092 1.92236 1.94521 1.97479 1.99613 2.01867 2.02807 2.04511 2.06630 2.07197 2.09834 2.10819 2.11691 2.13689 2.13883 2.14629 2.15377 2.17254 2.19757 2.20110 2.21428 2.22256 2.24943 2.25642 2.26857 2.28493 2.29140 2.33369 2.34021 2.35224 2.37271 2.39432 2.40577 2.43199 2.43433 2.44913 2.45176 2.46056 2.47943 2.49366 2.50789 2.52895 2.54643 2.56564 2.58706 2.59561 2.60086 2.61651 2.65820 2.67664 2.68505 2.69816 2.72442 2.74690 2.76527 2.79195 2.81598 2.84229 2.85692 2.86986 2.88542 2.90867 2.96522 2.98213 3.02229 3.05131 3.08833 3.09718 3.13635 3.14089 3.17703 3.19314 3.22369 3.26822 3.28276 3.29885 3.46723 3.69110 4.21426 4.27692 4.45014 4.47238 4.47536 4.50689 4.53985 4.59166 4.62224 4.66510 4.67848 4.69943 4.74744 4.77019 4.81045 4.87144 4.97477 5.01436 5.11551 11.48692 0.1010 3.3725 -5.4888 6.4429 |XX|YY|ZZ|XY|XZ|YZ| -128.0249 -131.1794 -136.5289 0.8413 14.1895 0.1855 |XX|YY|ZZ|XY|XZ|YZ| 3.8861 0.7317 -4.6178 0.8413 14.1895 0.1855 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -58.2882 25.1961 -23.6821 9.0931 32.6281 -50.2743 -28.6837 3.0909 -8.3214 -3.9827 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2.240852D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cc1cc(c(c(c1Cl)S(=O)(=O)N2CC[C@H](C2)O)C)Cl C61706967 RHF 6-31G(d) (6D,10F) C1 323.014971 |X|Y|Z| 66.359210 39.299184 26.118373 40.839174 12 6 7 16 10 1 1 |36.858105| |12.615308|36.858105| |7.611278|13.796222|36.858105| |5.037297|7.917977|13.830881|36.858105| |4.367100|6.677347|7.828167|13.659664|36.858105| |4.960426|7.806861|6.898041|8.006897|13.500610|36.858105| |7.474262|13.706591|8.057229|6.965520|7.805746|13.599729|36.858105| |6.385519|7.167356|4.834441|4.258294|4.692062|6.911273|10.943135|448.794386| |3.584893|4.661209|4.170708|4.685640|6.799992|10.532263|6.865255|47.549304|388.023441| |2.968711|3.772601|3.665562|4.382083|6.418660|7.266804|4.892334|33.172807|94.734155|73.516695| |3.397840|4.167660|3.634258|3.887851|5.114263|7.192337|5.888224|48.428039|94.916599|13.752913|73.516695| |3.520831|4.300638|3.713815|3.899157|4.976729|7.065081|6.044160|49.649251|83.404317|13.624348|13.730447|53.358707| |3.224825|3.877551|3.528285|3.751210|4.591165|5.663820|4.912004|37.280360|50.381642|11.422819|8.826305|17.593350|36.858105| |2.753964|3.105476|2.813292|2.899697|3.363188|3.994079|3.741490|31.357074|35.065530|8.136975|7.179566|10.996717|12.430565|36.858105| |2.877907|3.153250|2.744654|2.746187|3.155326|3.910239|3.875157|36.478767|34.907142|7.381183|7.869280|11.210075|7.888357|12.455530|36.858105| |3.197154|3.406975|2.889135|2.802331|3.132360|3.911031|4.125779|40.912965|31.924746|6.577494|7.281035|9.636338|6.812020|8.821439|17.515300|0.500000| |3.066277|3.482381|2.993766|3.048399|3.662772|4.806527|4.568092|43.965638|50.489773|9.563109|11.917933|17.663908|7.799214|7.981074|12.522649|0.247311|36.858105| |2.424057|2.587408|2.292844|2.295066|2.592405|3.090075|3.066575|28.836765|27.159595|6.047042|6.535056|7.324314|5.194967|7.735141|13.640623|0.258014|8.009406|73.516695| |3.243297|4.362438|5.009689|7.578434|12.541461|7.335563|4.930877|28.617021|42.144089|12.653707|8.166321|5.850616|4.116035|3.112651|2.849684|0.076196|3.296116|4.284664|36.858105| |3.708532|4.803249|7.183137|10.889996|6.924363|4.734540|4.251641|24.599538|24.425389|6.166081|5.268000|4.038130|2.972346|2.406539|2.247771|0.063153|2.430126|3.441471|6.221702|448.794386| |17.577810|8.832240|5.895965|4.293263|3.897552|4.537732|6.634425|52.628028|24.735642|5.109845|5.809080|4.943059|3.387128|2.953026|3.121458|0.099445|3.216481|4.639586|2.975747|26.218296|0.500000| |17.577710|8.844013|5.928901|4.325567|3.924545|4.527825|6.605908|52.474771|24.489694|5.028411|6.106944|4.525911|2.954210|2.574099|2.757681|0.084570|2.993322|4.201837|3.010265|26.390675|0.302736|0.500000| |17.596784|8.908214|7.396766|4.820689|3.949199|4.160745|5.564232|37.669799|21.891308|4.714983|5.166618|4.088076|2.837740|2.452005|2.513099|0.076659|2.636141|3.829492|3.027661|30.600139|0.301448|0.301471|0.500000| |7.084149|8.960269|17.755605|9.000775|5.619908|4.968539|5.696646|31.968037|24.020780|5.433444|5.380442|4.216381|3.008167|2.483008|2.423058|0.071141|2.585498|3.667956|4.115667|56.083604|0.153310|0.154107|0.229515|0.500000| |3.652109|4.433032|4.018415|4.165402|4.875623|5.918702|5.440848|39.152497|42.981846|9.512957|7.780203|12.345696|17.571807|8.723855|6.402932|0.178052|6.001717|7.857272|4.122096|26.006260|0.108540|0.089889|0.089150|0.094735|0.500000| |2.913186|3.541271|3.385237|3.773429|4.736676|5.369479|4.350348|31.280002|48.447342|13.439700|8.303934|12.228889|17.629223|8.725779|5.772786|0.138139|6.020122|7.699656|4.588832|24.761322|0.082986|0.074364|0.072737|0.080662|0.301048|0.500000| |2.661692|2.936257|2.688672|2.733365|3.061567|3.517193|3.392805|28.119148|28.416254|6.711905|5.945126|7.949839|8.709716|17.566198|8.657942|0.215488|5.674733|11.486873|2.826187|18.575334|0.080449|0.068392|0.066719|0.067035|0.220710|0.190617|0.500000| |2.419718|2.723559|2.520525|2.644446|3.085225|3.551235|3.240518|26.804849|32.321676|8.056597|6.790214|8.972911|8.799147|17.567065|8.937517|0.174982|6.919178|13.166456|2.980568|18.053166|0.070869|0.063560|0.060595|0.062305|0.174876|0.223847|0.301077|0.500000| |2.655464|3.005636|2.666881|2.772025|3.345610|4.176872|3.819096|34.811489|45.580192|9.661088|11.407838|12.170770|6.399949|6.852431|8.889217|0.175242|17.566188|13.551295|3.163359|18.230122|0.076119|0.072623|0.064648|0.064687|0.135555|0.155271|0.138307|0.194966|0.500000| |3.255076|3.607438|3.010812|2.987954|3.520016|4.694374|4.763988|52.160644|45.601312|8.271101|12.613078|12.298371|5.749298|5.698127|8.708637|0.219550|17.688325|11.899654|3.100205|18.992696|0.094826|0.090679|0.076546|0.072392|0.137382|0.129225|0.125604|0.139373|0.300709|0.500000| |2.318002|2.435506|2.171963|2.157377|2.392743|2.799339|2.815171|26.146427|23.509250|5.324464|5.601687|6.128858|4.621744|6.923437|9.838070|0.233622|5.932885|35.766834|2.223911|14.784750|0.070012|0.062459|0.057742|0.054877|0.114477|0.108520|0.183470|0.181332|0.154529|0.145067|0.500000| |3.004384|3.920487|4.238015|5.745278|8.823438|6.744870|4.594117|28.248121|45.744643|14.642477|9.342901|5.887418|3.932078|3.046839|2.850142|0.075077|3.403112|4.340765|17.700510|38.457358|0.076834|0.079668|0.077118|0.098344|0.104819|0.121184|0.075521|0.082501|0.093032|0.089512|0.061924|0.500000| |2.968203|3.872329|4.343111|6.092589|8.809952|6.245852|4.378076|26.566907|40.353183|13.477876|7.510736|6.024919|4.547305|3.381568|2.968702|0.078299|3.357546|4.451098|17.611041|43.110339|0.077760|0.075855|0.077250|0.101824|0.125140|0.150318|0.085504|0.091015|0.090285|0.085136|0.064378|0.304312|0.500000| 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