Version2.4 2021-04-27T05:48:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CN(C)C(=O)Nc1ccc(cc1Cl)Cl C00396206 RHF 6-31G(d) (6D,7F) CN(C)C(=O)Nc1ccc(cc1Cl)Cl C01[X(C9H10Cl2N2O1)] 66 C1 238 Clc1ccc(c(c1)Cl)NC(=O)N(C)C Clc1ccc(c(c1)Cl)NC(=O)N(C)C CN(C)C(=O)Nc1ccc(Cl)cc1Cl InChIKey=UZOKKCRCTNFCDX-UHFFFAOYSA-N InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-8-4-3-6(10)5-7(8)11/h3-5H,1-2H3,(H,12,14) InChI=1/C9H10Cl2N2O/c1-13(2)9(14)12-8-4-3-6(10)5-7(8)11/h3-5H,1-2H3,(H,12,14)/f/h12H CN(C)C(=O)Nc1ccc(cc1Cl)Cl C01[X(C9H10Cl2N2O1)] 66 C01 238 Clc1ccc(c(c1)Cl)NC(=O)N(C)C O=C(N(C)C)N[C]1[CH][CH][C]([CH][C]1Cl)Cl CN(C)C(=O)N[C]1[CH][CH][C](Cl)[CH][C]1Cl InChIKey=UZOKKCRCTNFCDX-UHFFFAOYSA-N InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-8-4-3-6(10)5-7(8)11/h3-5H,1-2H3,(H,12,14) InChI=1/C9H10Cl2N2O/c1-13(2)9(14)12-8-4-3-6(10)5-7(8)11/h3-5H,1-2H3,(H,12,14)/f/h12H 1065.5530001708 -1449.3776152 1-A 4670.0269 60 178 238 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.84564 -104.82874 -20.52246 -15.61144 -15.59687 -11.38869 -11.31455 -11.31287 -11.30364 -11.28095 -11.26432 -11.25924 -11.25471 -11.24314 -10.57903 -10.56200 -8.04834 -8.04524 -8.04500 -8.03141 -8.02807 -8.02801 -1.41476 -1.28274 -1.25305 -1.20049 -1.15901 -1.10541 -1.02523 -1.00772 -0.98949 -0.94421 -0.86894 -0.82796 -0.79019 -0.75809 -0.71983 -0.67525 -0.66877 -0.66616 -0.63777 -0.62272 -0.60605 -0.60275 -0.59952 -0.58079 -0.57698 -0.56041 -0.54782 -0.54012 -0.52871 -0.51292 -0.47987 -0.47540 -0.45637 -0.43857 -0.43583 -0.38344 -0.35221 -0.31297 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.12033 0.12621 0.17199 0.21578 0.22779 0.24147 0.26612 0.27478 0.29060 0.29411 0.30260 0.31927 0.32710 0.33475 0.34308 0.35288 0.35929 0.38432 0.40864 0.43951 0.45692 0.46072 0.47294 0.50935 0.54100 0.57545 0.59266 0.59886 0.60608 0.62019 0.62773 0.63724 0.64366 0.66948 0.68357 0.68743 0.71232 0.73947 0.74524 0.74938 0.77153 0.78751 0.80211 0.81439 0.82097 0.82613 0.83335 0.85151 0.86709 0.88675 0.89339 0.91410 0.92259 0.96243 0.97201 0.98143 0.99657 1.00887 1.05018 1.05802 1.06913 1.08184 1.09518 1.10546 1.11335 1.11618 1.12310 1.13101 1.13647 1.14589 1.15064 1.15294 1.18009 1.18971 1.19410 1.19717 1.20771 1.21385 1.22191 1.24513 1.25598 1.27100 1.29302 1.32976 1.34119 1.35611 1.37334 1.38662 1.41877 1.45051 1.47130 1.48754 1.52054 1.54161 1.56980 1.57826 1.59855 1.62008 1.64167 1.67040 1.69000 1.69425 1.69565 1.71386 1.73429 1.77033 1.80604 1.81834 1.84016 1.84853 1.87111 2.00363 2.05522 2.08372 2.09317 2.11151 2.12049 2.15575 2.16471 2.21604 2.22555 2.25285 2.27104 2.27902 2.31446 2.32107 2.34973 2.38421 2.40963 2.43253 2.43891 2.44409 2.46103 2.48186 2.49625 2.52583 2.55983 2.60842 2.61485 2.61950 2.65843 2.66989 2.71637 2.73029 2.75049 2.83449 2.86629 2.89443 2.93217 2.96750 2.97597 2.99202 3.04771 3.07842 3.08475 3.12533 3.13639 3.20066 3.23363 3.37054 3.40729 3.59470 3.70640 3.79241 4.43913 4.48144 4.48551 4.53773 4.57446 4.65344 4.68551 4.69747 4.71524 4.78144 4.78562 4.81354 5.00511 5.15221

11.79060 3.6712 2.2704 0.2829 4.3258 |XX|YY|ZZ|XY|XZ|YZ| -86.2813 -97.8275 -98.9591 6.5105 0.3918 -0.4484

|XX|YY|ZZ|XY|XZ|YZ| 8.0746 -3.4715 -4.6031 6.5105 0.3918 -0.4484

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 123.2770 3.7329 -0.9935 -8.6946 22.0866 0.0381 7.0624 1.3119 1.8546 0.8033

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25.821616 6 6 6

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