Version2.0 2020-07-31T06:49:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(ccc1[N+](=O)[O-])C(=O)N2CCC[C@H]2C(=O)Nc3cc(ccc3Cl)Cl C33133239 RHF 6-31G(d) (6D,7F) Cc1cc(ccc1[N+](=O)[O-])C(=O)N2CCC[C@H]2C(=O)Nc3cc(ccc3Cl)Cl C01[X(C19H17Cl2N3O4)] 129 C1 462 O=C([C@@H]1CCCN1C(=O)c1ccc(c(c1)C)[N+](=O)[O-])Nc1cc(Cl)ccc1Cl O=C([C@@H]1CCCN1C(=O)c1ccc(c(c1)C)[N+](=O)[O-])Nc1cc(Cl)ccc1Cl Cc1cc(ccc1[N+]([O-])=O)C(=O)N2CCC[C@H]2C(=O)Nc3cc(Cl)ccc3Cl InChIKey=AYNVQGBVMYZENZ-KRWDZBQOSA-N InChI=1S/C19H17Cl2N3O4/c1-11-9-12(4-7-16(11)24(27)28)19(26)23-8-2-3-17(23)18(25)22-15-10-13(20)5-6-14(15)21/h4-7,9-10,17H,2-3,8H2,1H3,(H,22,25)/t17-/m0/s1 InChI=1/C19H17Cl2N3O4/c1-11-9-12(4-7-16(11)24(27)28)19(26)23-8-2-3-17(23)18(25)22-15-10-13(20)5-6-14(15)21/h4-7,9-10,17H,2-3,8H2,1H3,(H,22,25)/t17-/m0/s1/f/h22H Cc1cc(ccc1[N+](=O)[O-])C(=O)N2CCC[C@H]2C(=O)Nc3cc(ccc3Cl)Cl C01[X(C19H17Cl2N3O4)] 129 C01 462 O=C([C@@H]1CCCN1C(=O)c1ccc(c(c1)C)[N+](=O)[O-])Nc1cc(Cl)ccc1Cl O=C([C@@H]1CCCN1C(=O)[C]1[CH][CH][C]([C]([CH]1)C)[N]([O])[O])N[C]1[CH][C]([CH][CH][C]1Cl)Cl C[C]1[CH][C]([CH][CH][C]1N([O])[O])C(=O)N2CCC[C@H]2C(=O)N[C]3[CH][C](Cl)[CH][CH][C]3Cl InChIKey=AYNVQGBVMYZENZ-KRWDZBQOSA-N InChI=1S/C19H17Cl2N3O4/c1-11-9-12(4-7-16(11)24(27)28)19(26)23-8-2-3-17(23)18(25)22-15-10-13(20)5-6-14(15)21/h4-7,9-10,17H,2-3,8H2,1H3,(H,22,25)/t17-/m0/s1 InChI=1/C19H17Cl2N3O4/c1-11-9-12(4-7-16(11)24(27)28)19(26)23-8-2-3-17(23)18(25)22-15-10-13(20)5-6-14(15)21/h4-7,9-10,17H,2-3,8H2,1H3,(H,22,25)/t17-/m0/s1/f/h22H 2820.7026129251 -2111.0799715 1-A 16594.8821 109 353 462 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83701 -104.82804 -20.61079 -20.60870 -20.55690 -20.55113 -15.86362 -15.61886 -15.61248 -11.38226 -11.37132 -11.31646 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13.2334 1.8781 0.5931 123.0787 21.1269 4.6877 7.4205 1.3424 1.9743 21.0221 58.9307 39.3506 1.5456 2.8553 32.2157 66.0443 22.2523 12.2001 25.7737 2.5034 9.6917 24.2181 11.3281 31.1273 4.0162 0.8477 5.8664 1.3790 0.5558 43.8246 23.5539 2.5135 1.6198 8.1523 36.4900 25.9929 15.8823 10.3670 14.0592 14.6989 79.3583 106.9088 48.6589 25.7005 19.0501 97.6849 13.8556 49.6722 8.9093 18.9860 28.3093 13.3546 30.8720 198.0626 39.8801 125.4078 4.5630 418.8504 15.1709 25.9005 76.7123 0.8833 243.7266 7.8186 6.8015 2.8457 304.4558 18.5255 306.0279 187.0361 44.1558 483.8465 280.2910 239.1654 30.0677 27.6054 19.9114 25.2767 19.3498 27.4184 19.1691 9.2342 13.7985 26.1724 1.7173 3.7193 1.1477 2.6111 0.9890 11.7344 133.4219 3.7851 3.3544 4.5540 0.5212 0.3202 1.3709 2.1575 2.3717 1.6967 0.5552 0.6121 0.9472 2.1431 0.7264 0.6535 1.1651 1.2593 1.5058 0.9247 0.9350 0.2452 3.7846 2.2415 1.2820 10.1273 2.0599 0.5581 0.4917 0.8502 1.0058 1.0486 0.6095 0.5689 1.8293 1.1399 3.8301 3.2139 2.5850 2.5691 2.0763 3.2724 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 7967.6541 26432.3319 27924.0987 1.00000 0.00055 -0.00250 -0.00052 0.99993 0.01140 0.00251 -0.01140 0.99993 1 0.01087 0.00328 0.00310 0.22651 0.06828 0.06463 14.20 21.80 34.70 62.87 77.45 83.43 97.27 100.12 147.21 153.86 175.49 207.65 242.06 272.01 291.36 317.39 347.87 362.92 385.97 415.84 427.54 434.09 451.55 500.18 512.06 525.07 554.91 581.55 653.89 699.08 716.27 727.25 739.93 805.47 838.05 858.38 897.32 905.93 939.93 949.03 964.32 1031.38 1063.28 1089.04 1120.59 1128.85 1147.34 1181.69 1217.83 1264.17 1288.40 1315.78 1332.02 1374.25 1384.00 1403.47 1418.25 1438.69 1461.55 1468.87 1482.24 1487.97 1552.07 1557.47 1563.06 1603.18 1604.85 1643.34 1660.11 1689.77 1732.56 1741.70 1763.43 1774.59 1781.48 1821.21 1839.91 1861.16 1871.74 1888.05 1915.18 1931.73 1965.76 1994.16 2008.69 2039.25 2061.38 2092.29 2130.82 2153.02 2186.46 2213.35 2232.16 2257.16 2262.32 2268.05 2340.92 2352.62 2356.58 2358.36 2373.59 2378.67 2397.48 2408.97 2488.79 2539.09 2570.10 2587.34 2608.80 2681.46 2724.62 2832.16 4638.57 4652.58 4657.34 4690.12 4714.32 4722.85 4759.90 4767.33 4776.21 4788.38 4889.80 4889.81 4898.56 4914.12 4946.97 5008.51 5507.33 0.368105 0.391665 0.392609 0.310076 -2110.711867 -2110.688306 -2110.687362 -2110.769896 2.768204D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE Cc1cc(ccc1[N+](=O)[O-])C(=O)N2CCC[C@H]2C(=O)Nc3cc(ccc3Cl)Cl C33133239 RHF 6-31G(d) (6D,10F) C1 421.059612 |X|Y|Z| 52.106085 42.505506 109.877642 62.433017 20 6 7 18 2 |36.858105| |12.595028|36.858105| |7.624887|13.692662|36.858105| |5.018371|7.828042|13.749944|36.858105| |4.394693|6.746119|7.935955|13.731021|36.858105| |4.938925|7.805713|6.919538|7.980951|13.815654|36.858105| |7.369246|13.657493|8.069373|6.943333|7.971396|13.756860|36.858105| |6.280057|7.647964|5.113045|4.531781|5.158696|7.896127|13.030098|53.358707| |4.576294|5.425876|4.129941|3.940272|4.721724|7.137820|8.379510|21.713197|73.516695| |6.941768|6.810555|4.579772|3.876813|4.112400|5.516397|8.350115|21.737417|16.031664|73.516695| |3.838537|5.039082|7.699962|12.660867|7.520134|5.032628|4.486773|4.543886|5.358373|5.308861|36.858105| |3.696108|4.530322|6.676134|8.123772|5.432017|4.096284|3.881632|4.086031|4.769585|4.945318|15.783268|73.516695| |3.133795|3.946497|5.278908|7.741917|6.306082|4.363263|3.747411|3.983855|4.884231|4.623468|14.073995|15.119950|53.358707| |2.978312|3.729083|4.625671|6.351095|6.053339|4.409737|3.704444|4.019812|5.077622|4.578710|7.564612|9.445745|17.650285|36.858105| |2.559589|3.022544|3.641061|4.444028|4.106155|3.291599|2.931478|3.323805|4.215103|3.890099|5.427526|7.854700|11.072104|12.491250|36.858105| |2.322822|2.704588|3.273282|3.979347|3.636249|2.913003|2.606280|2.982897|3.761785|3.543289|5.263720|8.228521|10.896311|7.986785|12.460871|36.858105| |2.612722|3.101126|3.939577|4.994098|4.277705|3.275939|2.925862|3.261344|4.030834|3.882109|7.843814|12.509167|17.615018|7.866619|7.876687|12.405904|36.858105| |2.667462|3.090386|3.975857|4.731084|3.857440|3.045137|2.821436|3.157950|3.853807|3.818103|7.443108|13.976336|12.431000|6.054647|6.398851|8.747209|17.614563|0.500000| |2.343071|2.755381|3.372759|4.209965|3.843847|3.011761|2.662238|3.026572|3.767353|3.625388|5.970762|10.421999|10.490243|5.447860|5.148123|7.465440|12.385047|0.245554|36.858105| |2.108552|2.464157|2.912061|3.590506|3.480507|2.797278|2.443077|2.832415|3.585817|3.382023|4.621750|7.769628|8.085806|4.927765|4.761474|6.772916|7.963468|0.165701|15.900066|73.516695| |2.383867|2.765917|3.392991|4.079752|3.622656|2.899517|2.625121|2.993050|3.674401|3.639684|5.704358|11.514112|8.200419|4.265296|3.959103|5.102154|7.843805|0.208504|14.015637|14.934358|53.358707| 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