Version2.4 2021-05-04T03:40:16Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Jun-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1c(c(c(c(c1F)F)NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])F)F C13467259 RHF 6-31G(d) (6D,7F) c1c(c(c(c(c1F)F)NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])F)F C01[X(C14H10F4N1O3)] 90 C1 350 O=C([C@H]1CC=CC[C@@H]1C(=O)[O-])Nc1c(F)c(F)cc(c1F)F O=C([C@H]1CC=CC[C@@H]1C(=O)[O-])Nc1c(F)c(F)cc(c1F)F [O-]C(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc2c(F)c(F)cc(F)c2F InChIKey=KSYGZEVBDSWYLE-BQBZGAKWSA-M InChI=1S/C14H11F4NO3/c15-8-5-9(16)11(18)12(10(8)17)19-13(20)6-3-1-2-4-7(6)14(21)22/h1-2,5-7H,3-4H2,(H,19,20)(H,21,22)/p-1/t6-,7-/m0/s1 InChI=1/C14H11F4NO3/c15-8-5-9(16)11(18)12(10(8)17)19-13(20)6-3-1-2-4-7(6)14(21)22/h1-2,5-7H,3-4H2,(H,19,20)(H,21,22)/p-1/t6-,7-/m0/s1/fC14H10F4NO3/h19H/q-1 c1c(c(c(c(c1F)F)NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])F)F C01[X(C14H10F4N1O3)] 90 C01 350 O=C([C@H]1CC=CC[C@@H]1C(=O)[O-])Nc1c(F)c(F)cc(c1F)F O=C([C@H]1CC=CC[C@@H]1[C]([O])=O)N[C]1[C]([C]([CH][C]([C]1F)F)F)F [O]C(=O)[C@H]1CC=CC[C@@H]1C(=O)N[C]2[C](F)[C](F)[CH][C](F)[C]2F InChIKey=SEZDCAOCNSLGKJ-BQBZGAKWSA-N InChI=1S/C14H10F4NO3/c15-8-5-9(16)11(18)12(10(8)17)19-13(20)6-3-1-2-4-7(6)14(21)22/h1-2,5-7H,3-4H2,(H,19,20)/t6-,7-/m0/s1 InChI=1/C14H10F4NO3/c15-8-5-9(16)11(18)12(10(8)17)19-13(20)6-3-1-2-4-7(6)14(21)22/h1-2,5-7H,3-4H2,(H,19,20)/t6-,7-/m0/s1/f/h19H 1861.9016114421 -1212.791052 1-A 7384.6463 81 269 350 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.24344 -26.24212 -26.22968 -26.22579 -20.41635 -20.32699 -20.32102 -15.46644 -11.25566 -11.25560 -11.24584 -11.24480 -11.23348 -11.20902 -11.17336 -11.16403 -11.11691 -11.11537 -11.11503 -11.11109 -11.10301 -11.09222 -1.56446 -1.56285 -1.54472 -1.54191 -1.28335 -1.21359 -1.14834 -1.10895 -1.08519 -1.01157 -0.95563 -0.95157 -0.90879 -0.89265 -0.81695 -0.79199 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0.2272 0.1591 0.1677 0.1384 0.2682 0.2842 0.2996 0.9582 1.0822 0.5938 0.5524 0.8232 0.6934 0.2767 0.4050 1.6186 1.7176 0.8467 1.5733 0.9107 0.9837 1.8829 1.3434 3.6326 0.8271 0.6602 1.7769 2.4339 2.5589 1.5472 2.2945 1.3185 1.0915 0.7174 1.0931 1.5348 1.4098 2.0131 1.6731 1.9824 0.9158 2.7447 2.2358 2.4303 2.1250 2.9821 7.2498 6.5213 1.2244 1.3349 1.5343 1.7161 1.5275 1.6220 1.4850 10.3154 1.9448 1.9718 2.1031 3.9347 2.8434 2.7327 14.2421 1.7186 1.7204 10.5662 8.2579 3.7910 15.9453 17.7584 20.0715 14.2043 17.7527 6.3852 6.4471 6.5947 6.7010 6.7970 6.8134 6.9384 7.1591 7.3825 7.5485 3.6677 2.2655 2.2429 1.4633 2.4324 1.8715 2.9224 0.1503 9.5550 0.4188 4.8611 4.1197 18.5661 6.8463 0.3242 2.0188 4.4683 22.2537 4.9449 20.3124 0.2512 1.9678 1.9110 1.0501 3.8958 2.7322 2.2423 0.2103 51.4866 3.5237 0.6091 15.5540 35.7759 1.3370 1.7108 9.3319 29.3320 50.5181 44.9263 57.6443 20.7264 88.8293 36.9839 17.9452 94.1081 11.0408 21.0163 2.2926 51.6534 9.9045 6.1951 5.0338 34.9083 0.8147 14.3266 6.8448 54.7784 50.9091 112.7818 58.5773 33.0719 1.7384 36.7392 2.8600 25.1975 37.8987 199.9270 160.0630 8.1774 10.0741 1.8153 2.8742 46.2415 525.1058 617.8351 88.7166 9.5531 548.6085 58.0337 241.1588 29.8390 50.3756 18.1470 1.3405 9.5086 65.1102 31.3001 119.2272 870.6155 0.2323 0.2497 0.3516 0.5611 3.0522 1.0711 1.9059 1.4723 0.2513 0.1892 0.2986 0.9296 0.5150 1.8278 0.9533 0.4668 0.0778 1.7548 2.2638 1.0044 0.9905 2.9372 5.1069 4.2416 3.0098 2.0810 4.2941 7.0345 1.0453 2.5917 1.6318 0.7490 4.0427 7.9201 2.4618 14.1971 5.7688 3.3850 3.4795 4.0897 17.3123 1.5991 1.7406 2.2932 2.8378 2.9658 2.8375 4.3373 1.1922 0.5153 9.1724 2.5648 7.7124 6.2348 8.3974 0.7945 3.6036 13.2619 3.3948 3.6970 2.9151 2.3271 8.2103 1.1716 7.8121 8.2904 2.4155 2.8307 1.6241 1.1563 16.8359 9.4991 22.6342 11.2310 13.5812 23.6296 27.2158 50.2450 3.9945 18.5194 8.0948 100.1567 93.7453 54.8909 75.4934 80.0629 36.5666 96.2050 254.0509 135.0699 120.1260 0.6955 0.6575 0.7215 0.6592 0.6718 0.7095 0.7470 0.3361 0.4179 0.1196 0.6398 0.6258 0.5319 0.4987 0.7496 0.5939 0.5170 0.2431 0.3040 0.7496 0.7497 0.4811 0.6703 0.7482 0.1573 0.2211 0.2865 0.1691 0.3104 0.5714 0.4184 0.7201 0.7082 0.5263 0.2581 0.2164 0.3084 0.0404 0.4311 0.1298 0.5975 0.7393 0.5499 0.2344 0.1194 0.7275 0.3198 0.6256 0.6120 0.1964 0.7161 0.7499 0.5852 0.7362 0.7496 0.7174 0.6798 0.5396 0.4557 0.7314 0.4584 0.7078 0.1502 0.6279 0.6298 0.4261 0.6846 0.5820 0.7279 0.2332 0.6719 0.6888 0.3136 0.4160 0.3943 0.4705 0.5221 0.2508 0.2299 0.1153 0.2184 0.2918 0.4350 0.2483 0.6166 0.3151 0.7327 0.1709 0.2494 0.2914 0.8204 0.7934 0.8382 0.7946 0.8037 0.8301 0.8552 0.5031 0.5895 0.2136 0.7803 0.7698 0.6944 0.6655 0.8569 0.7452 0.6816 0.3911 0.4662 0.8569 0.8570 0.6496 0.8026 0.8559 0.2719 0.3621 0.4454 0.2892 0.4738 0.7272 0.5899 0.8373 0.8291 0.6896 0.4103 0.3558 0.4714 0.0776 0.6025 0.2297 0.7481 0.8501 0.7096 0.3798 0.2133 0.8423 0.4846 0.7697 0.7593 0.3283 0.8346 0.8571 0.7383 0.8480 0.8569 0.8354 0.8094 0.7009 0.6261 0.8449 0.6286 0.8289 0.2611 0.7714 0.7728 0.5976 0.8127 0.7358 0.8425 0.3782 0.8038 0.8157 0.4775 0.5875 0.5656 0.6399 0.6860 0.4010 0.3738 0.2067 0.3585 0.4518 0.6062 0.3978 0.7629 0.4793 0.8458 0.2919 0.3992 0.4513 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 29 30 31 32 6 6 6 6 6 6 9 9 7 6 8 6 1 6 6 6 6 6 1 6 8 8 9 9 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 15.99491 18.99840 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3457.0194 10489.4788 13309.5571 0.99993 0.01157 0.00055 -0.01157 0.99989 0.00909 -0.00045 -0.00910 0.99996 1 0.02505 0.00826 0.00651 0.52205 0.17205 0.13560 32.51 48.14 76.75 108.64 123.56 141.10 194.57 215.20 236.58 254.50 327.85 345.36 370.64 396.55 440.24 465.78 492.21 514.70 549.47 565.38 614.51 621.83 670.42 684.91 727.75 766.20 802.90 901.21 974.91 1029.86 1037.97 1048.59 1073.84 1076.72 1116.47 1136.16 1194.72 1223.15 1287.60 1295.71 1345.60 1388.26 1424.24 1448.33 1489.98 1531.60 1551.69 1596.34 1612.68 1655.11 1674.80 1712.65 1726.28 1767.94 1810.99 1855.53 1887.93 1892.59 1908.03 1922.59 2008.24 2056.28 2065.34 2113.87 2160.89 2166.06 2203.61 2220.20 2243.88 2246.24 2348.34 2350.12 2378.15 2435.16 2511.35 2636.64 2646.06 2720.53 2728.85 2805.12 4572.85 4596.68 4623.32 4657.36 4678.32 4683.67 4741.40 4785.09 4879.26 4922.30 0.241586 0.259305 0.260249 0.194009 -1212.549466 -1212.531747 -1212.530803 -1212.597043 2.221700D-04 MUNgauss RevisionA2.1 retrievium 04-May-2021 DUDE c1c(c(c(c(c1F)F)NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])F)F C13467259 RHF 6-31G(d) (6D,10F) C1 316.059681 |X|Y|Z| 73.574524 41.233113 16.467904 36.830191 14 6 7 13 1 |36.858105| |13.831076|36.858105| |7.933323|13.857544|36.858105| |6.777397|7.916824|13.706481|36.858105| |7.936702|6.968456|8.033965|13.727223|36.858105| |13.852933|8.085192|6.961821|7.909914|13.827811|36.858105| |8.156572|5.331146|4.688352|5.280188|8.172586|14.355412|97.533100| |5.308442|4.702177|5.315907|8.133206|14.454985|8.202544|16.113204|97.533100| |4.534043|5.171874|7.852831|13.694559|7.866402|5.171392|9.019072|15.488469|53.358707| |3.761240|4.349783|6.183826|7.919886|5.471113|4.073582|7.443978|11.343284|18.931969|36.858105| |3.851277|4.572041|6.315450|6.964216|5.011201|3.990474|7.271135|9.943674|11.515494|15.847089|73.516695| |2.922621|3.260132|4.229595|5.072906|4.030538|3.163673|6.109101|9.077956|10.616772|12.451330|14.060812|36.858105| |2.841930|3.183785|4.125486|4.861992|3.857727|3.055418|5.910253|8.648605|10.133644|9.006467|10.799272|17.558336|0.500000| |2.549199|2.870799|3.578439|3.913939|3.200739|2.662601|5.217161|7.048263|6.990326|7.670939|12.399399|12.394800|0.245351|36.858105| |2.140792|2.351518|2.813825|3.064841|2.638171|2.244667|4.520695|5.976677|5.232583|4.956344|8.065916|7.511532|0.183342|12.660443|36.858105| |2.035641|2.189109|2.587324|2.888755|2.562014|2.172141|4.443507|5.988372|4.933249|4.385736|6.871421|6.642411|0.170941|7.660387|14.445026|36.858105| |2.204107|2.332039|2.774039|3.239370|2.922951|2.416107|4.963856|7.094065|5.707452|4.859996|7.148093|7.542265|0.194033|6.416666|7.668226|12.668242|36.858105| |2.657938|2.822513|3.467345|4.277663|3.769599|2.974146|5.975122|9.240216|8.138973|7.370447|9.864142|12.301332|0.247903|7.484350|6.588107|7.447009|12.355530|36.858105| |2.627585|2.761840|3.327253|4.050178|3.666660|2.940827|5.966989|9.003744|7.175545|6.716380|10.073000|8.827072|0.174726|6.881945|6.062472|6.529199|8.879741|17.534240|0.500000| |2.790691|2.861624|3.453781|4.478861|4.234656|3.255398|6.672899|11.375816|8.268179|5.953975|8.038335|7.201825|0.186454|4.787503|4.360003|4.960052|7.747294|12.238491|0.245229|36.858105| |2.556533|2.554890|2.967320|3.739243|3.754860|3.001259|6.391293|10.432302|6.251961|4.534723|6.669175|5.142714|0.131760|3.900162|3.728276|4.325481|6.443438|8.114252|0.210371|15.604638|73.516695| |3.014733|3.105973|3.806898|5.056564|4.709368|3.538042|7.135306|12.541319|9.644176|5.956070|7.787419|6.661968|0.199892|4.375128|3.890372|4.241313|5.918070|7.973052|0.165675|15.240745|15.206054|73.516695| |5.309115|8.219910|14.433949|8.103458|5.309801|4.697981|7.964318|9.141363|9.317412|6.271393|11.800551|4.441629|0.122803|3.952042|3.040666|2.711298|2.809819|3.426774|0.090215|3.246034|4.906954|6.307607|97.533100| |8.151197|14.339505|8.177946|5.280034|4.689674|5.331273|9.176316|7.967350|5.452720|3.606538|6.899549|2.836028|0.077557|2.606044|2.165955|1.998903|2.082074|2.448487|0.066738|2.433300|3.900079|4.643004|16.163287|97.533100| 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|1.969017|2.167205|2.547258|2.696682|2.341113|2.034962|4.120997|5.246909|4.427357|4.063828|6.951871|5.437350|0.139542|8.611890|17.646435|9.162021|5.499971|4.805226|0.128155|3.496513|5.493363|5.688838|6.269757|4.574757|0.049470|0.088233|0.214771|0.200651|0.500000| |1.825997|1.948608|2.259180|2.486351|2.245967|1.938875|4.015295|5.259725|4.107231|3.512980|5.656531|4.835728|0.129866|5.498785|9.171678|17.641116|8.597108|5.400357|0.138275|4.077199|6.656377|6.341712|5.314903|4.046698|0.046037|0.087206|0.127709|0.131416|0.221331|0.500000| |2.161321|2.282721|2.708215|3.156706|2.859366|2.369669|4.882349|6.957210|5.550219|4.429353|6.416198|6.534503|0.196085|5.338239|6.138274|8.967356|17.481900|8.829077|0.175026|7.487438|10.776832|11.488016|6.178632|4.593076|0.053565|0.129367|0.123511|0.121919|0.131497|0.201755|0.500000| 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