Version2.4 2021-04-30T02:42:18Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 09-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(cc1F)Cl)C(=O)NCC(=O)NCC(=O)[O-] C35097283 RHF 6-31G(d) (6D,7F) c1cc(c(cc1F)Cl)C(=O)NCC(=O)NCC(=O)[O-] C01[X(C11H9Cl1F1N2O4)] 78 C1 307 O=C(NCC(=O)[O-])CNC(=O)c1ccc(cc1Cl)F O=C(NCC(=O)[O-])CNC(=O)c1ccc(cc1Cl)F [O-]C(=O)CNC(=O)CNC(=O)c1ccc(F)cc1Cl InChIKey=DQIXLUMVJBZEPD-UHFFFAOYSA-M InChI=1S/C11H10ClFN2O4/c12-8-3-6(13)1-2-7(8)11(19)15-4-9(16)14-5-10(17)18/h1-3H,4-5H2,(H,14,16)(H,15,19)(H,17,18)/p-1 InChI=1/C11H10ClFN2O4/c12-8-3-6(13)1-2-7(8)11(19)15-4-9(16)14-5-10(17)18/h1-3H,4-5H2,(H,14,16)(H,15,19)(H,17,18)/p-1/fC11H9ClFN2O4/h14-15H/q-1 c1cc(c(cc1F)Cl)C(=O)NCC(=O)NCC(=O)[O-] C01[X(C11H9Cl1F1N2O4)] 78 C01 307 O=C(NCC(=O)[O-])CNC(=O)c1ccc(cc1Cl)F O=[C]([O])C[NH][C](=O)CNC(=O)[C]1[CH][CH][C]([CH][C]1Cl)F [O]C(=O)CNC(=O)CNC(=O)[C]1[CH][CH][C](F)[CH][C]1Cl InChIKey=MPWJZPXGGIOINX-UHFFFAOYSA-N InChI=1S/C11H9ClFN2O4/c12-8-3-6(13)1-2-7(8)11(19)15-4-9(16)14-5-10(17)18/h1-3H,4-5H2,(H,14,16)(H,15,19) InChI=1/C11H9ClFN2O4/c12-8-3-6(13)1-2-7(8)11(19)15-4-9(16)14-5-10(17)18/h1-3H,4-5H2,(H,14,16)(H,15,19)/f/h14-15H 1438.6771253884 -1389.1454595 1-A 9807.8621 74 233 307 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.76882 -26.26937 -20.44826 -20.41700 -20.31742 -20.30772 -15.50258 -15.45501 -11.28570 -11.27947 -11.26246 -11.24081 -11.20474 -11.20045 -11.19852 -11.19420 -11.17924 -11.15621 -11.10689 -10.50225 -7.97169 -7.96826 -7.96813 -1.58725 -1.31795 -1.28124 -1.20427 -1.15901 -1.14471 -1.11620 -1.09544 -1.07134 -0.99612 -0.95946 -0.90752 -0.82880 -0.81029 -0.79211 -0.72400 -0.69195 -0.68370 -0.66793 -0.66405 -0.64991 -0.59786 -0.57710 -0.57301 -0.57080 -0.55951 -0.54857 -0.54018 -0.53120 -0.51268 -0.50264 -0.49141 -0.48173 -0.46823 -0.46188 -0.45486 -0.42879 -0.41547 -0.41118 -0.40484 -0.39713 -0.35864 -0.34898 -0.32082 -0.31072 -0.29832 -0.28420 -0.26568 -0.23185 -0.21507 -0.21118 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.17254 0.18085 0.25485 0.29081 0.31554 0.31931 0.34520 0.35052 0.37028 0.39233 0.40225 0.40688 0.41551 0.41619 0.42259 0.44698 0.47005 0.49107 0.51442 0.51881 0.52528 0.54911 0.55802 0.56831 0.57533 0.60354 0.62684 0.64527 0.65500 0.67534 0.68930 0.69263 0.70632 0.72627 0.73740 0.75418 0.76014 0.78735 0.80133 0.81921 0.82361 0.85891 0.86516 0.87251 0.87353 0.87997 0.89651 0.91411 0.92447 0.93852 0.94046 0.94467 0.95391 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0.8445 0.8410 0.6128 0.5441 0.7294 0.5319 0.5820 0.8405 0.6634 0.7070 0.8269 0.5637 0.4143 0.8564 0.5529 0.7508 0.8561 0.8409 0.5243 0.7940 0.7324 0.5305 0.3884 0.7882 0.2429 0.7767 0.8149 0.6886 0.4972 0.2758 0.8571 0.1397 0.1634 0.8251 0.8571 0.8396 0.7321 0.8263 0.7697 0.4949 0.3269 0.5631 0.8571 0.4263 0.3860 0.8421 0.2308 0.4082 0.5690 0.5851 0.8113 0.7869 0.8542 0.8497 0.7735 0.7446 0.7864 0.7020 0.8006 0.6434 0.8440 0.2915 0.1044 0.6024 0.8570 0.7801 0.8031 0.3188 0.4519 0.2701 0.2374 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 6 6 6 6 9 17 6 8 7 6 6 8 7 6 6 8 8 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 34.96885 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2151.3586 16676.2881 18127.2876 1.00000 -0.00018 -0.00176 0.00018 1.00000 0.00090 0.00176 -0.00090 1.00000 1 0.04026 0.00519 0.00478 0.83888 0.10822 0.09956 20.69 31.17 55.42 77.16 96.57 121.50 128.19 166.86 212.03 268.96 283.15 302.74 333.00 395.36 437.59 477.92 499.51 572.54 650.90 697.77 720.27 796.01 878.16 889.40 934.74 944.52 963.45 969.94 1030.29 1085.74 1116.16 1138.80 1154.22 1252.31 1353.80 1365.52 1403.96 1415.12 1456.87 1539.36 1578.29 1600.95 1612.25 1651.06 1680.69 1734.12 1764.40 1833.91 1868.38 1924.60 1939.25 1956.22 1959.18 2012.66 2036.95 2098.82 2196.75 2217.37 2224.85 2361.68 2373.39 2392.98 2434.12 2480.26 2555.47 2608.12 2730.82 2772.00 2792.88 4649.32 4650.64 4701.96 4709.71 4877.22 4904.36 4918.36 5426.20 5539.89 0.212189 0.229036 0.229980 0.162876 -1388.933271 -1388.916423 -1388.915479 -1388.982584 2.250713D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc(c(cc1F)Cl)C(=O)NCC(=O)NCC(=O)[O-] C35097283 RHF 6-31G(d) (6D,10F) C1 287.023488 |X|Y|Z| 31.885969 16.662026 92.265547 36.597858 6 6 6 |36.858105| |13.773085|36.858105| |7.849057|13.692258|36.858105| |6.866480|7.996237|13.694420|36.858105| |7.906350|6.904879|7.876271|13.764968|36.858105| |13.852760|8.057984|6.885429|8.022934|13.838273|36.858105| |8.161664|5.320014|4.650844|5.318613|8.192777|14.330118|97.533100| |4.222919|4.753399|6.957295|10.958914|7.138745|4.819053|8.589369|448.794386| |5.021369|7.611542|12.590605|7.455773|4.981336|4.453123|7.644335|48.676235|36.858105| |4.085878|5.521998|8.024920|6.228111|4.353069|3.806659|6.794545|48.388844|15.849550|73.516695| |4.454763|6.485917|7.954960|5.354630|4.033595|3.822225|6.820601|36.601691|14.247089|15.083107|53.358707| |3.359816|4.419954|5.050277|3.907308|3.117314|2.968751|5.551951|29.395329|7.789408|12.038739|17.995401|36.858105| |3.046238|3.819061|4.009172|3.226698|2.718389|2.670843|5.123751|23.957782|5.160156|7.903158|10.785067|12.441819|36.858105| |3.303421|4.098715|4.109774|3.302549|2.841275|2.851201|5.474939|23.691367|4.854734|7.080682|9.986976|8.008387|15.673415|73.516695| |2.531204|3.051533|3.183121|2.671825|2.300790|2.260408|4.433536|20.444355|3.966884|6.525434|7.202593|7.934090|14.457319|15.018296|53.358707| |2.234355|2.601276|2.642581|2.277901|2.018451|2.008054|4.017512|17.424970|3.102785|5.122253|5.322827|5.006801|7.714324|11.714574|17.882131|36.858105| |1.927468|2.208308|2.260130|1.989436|1.776019|1.757364|3.554751|15.526962|2.639002|4.521875|4.288872|3.980055|5.107437|7.730499|10.587378|12.236152|36.858105| |1.912331|2.204965|2.292666|2.021126|1.787992|1.752658|3.532043|15.987455|2.732152|4.806071|4.365227|4.181598|4.926876|7.078645|10.101414|8.056916|15.393764|73.516695| |1.759521|1.980654|2.005516|1.788225|1.619778|1.612198|3.297728|13.944014|2.281691|3.903151|3.635033|3.209299|4.003068|6.485651|7.305459|8.132692|15.557302|15.136153|73.516695| |17.750287|8.853963|5.594962|4.951321|5.643147|8.951953|16.636221|27.388167|4.093716|6.107210|5.214950|3.023621|2.836952|5.525368|3.259738|2.154505|1.863778|3.262955|3.051525|0.500000| |8.964606|17.736405|8.952879|5.678270|4.970023|5.706279|9.625760|31.442575|7.137696|9.324614|9.520600|4.856895|4.306680|8.304753|4.614665|2.873512|2.405555|4.245867|3.815390|0.214009|0.500000| |5.646171|4.972807|5.613052|8.880809|17.769312|8.953553|16.742645|54.607910|4.055372|6.614922|4.598781|2.725817|2.406042|4.441591|2.825081|1.841557|1.639252|2.937922|2.674812|0.124521|0.107886|0.500000| |4.787299|6.890043|7.477652|5.162024|4.080130|4.001538|7.151557|33.821014|9.298297|10.797144|25.999219|9.229857|7.956727|16.173029|6.996813|3.987309|3.113004|5.450598|4.763398|0.115628|0.211644|0.094394|0.500000| |3.011759|3.818625|4.544126|3.756846|2.983055|2.762584|5.220606|30.410015|6.814743|11.726248|12.392917|17.559733|8.845592|11.085399|9.546296|4.641433|3.881447|7.459608|5.571681|0.074951|0.110789|0.073961|0.192114|0.500000| |3.192125|4.152024|4.606762|3.592674|2.914322|2.806219|5.296290|26.978488|6.927698|12.043043|12.432076|17.585881|8.815046|10.870931|9.745518|4.685751|3.953049|7.678486|5.643381|0.080853|0.129393|0.071104|0.187136|0.303208|0.500000| |2.372026|2.845837|3.017705|2.564734|2.201050|2.142007|4.213917|20.042955|3.821769|6.589314|6.574944|7.450485|9.333343|10.737675|25.867611|9.346714|8.005116|16.930708|9.416153|0.062145|0.086753|0.055521|0.123834|0.199642|0.209002|0.500000| |2.278637|2.634650|2.601522|2.227526|1.998317|2.021280|4.062486|16.686984|2.983691|4.867836|5.085296|4.524330|6.796987|11.549485|12.376269|17.576996|8.766514|11.009991|12.839305|0.061907|0.082268|0.050452|0.108263|0.111730|0.120562|0.190819|0.500000| |2.183347|2.512676|2.564892|2.244985|2.000488|1.982691|3.984583|17.305926|2.955107|4.836203|5.035624|4.521785|6.764811|11.447083|12.371555|17.575127|8.766766|11.015753|12.830985|0.058387|0.075848|0.050985|0.107441|0.120758|0.112562|0.191046|0.302894|0.500000| 1387.512022 -6174.491426 2103.843191 -144.686484 -2827.822697 1438.677229 -1389.145468 2.001177 3BF1B578C0000000 4310745809900001 429CA7C856501BDF 4074000000000000 B7A16C2614EA0800 40E323FFFFFFFFFF