Version2.4 2021-04-29T21:34:19Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 12-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(cc(c1)C(=O)Nc2ccc(cc2F)F)C C00505721 RHF 6-31G(d) (6D,7F) Cc1cc(cc(c1)C(=O)Nc2ccc(cc2F)F)C C01[X(C15H13F2N1O1)] 90 C1 311 Fc1ccc(c(c1)F)NC(=O)c1cc(C)cc(c1)C Fc1ccc(c(c1)F)NC(=O)c1cc(C)cc(c1)C Cc1cc(C)cc(c1)C(=O)Nc2ccc(F)cc2F InChIKey=IFZCDSZXLUKIMJ-UHFFFAOYSA-N InChI=1S/C15H13F2NO/c1-9-5-10(2)7-11(6-9)15(19)18-14-4-3-12(16)8-13(14)17/h3-8H,1-2H3,(H,18,19) InChI=1/C15H13F2NO/c1-9-5-10(2)7-11(6-9)15(19)18-14-4-3-12(16)8-13(14)17/h3-8H,1-2H3,(H,18,19)/f/h18H Cc1cc(cc(c1)C(=O)Nc2ccc(cc2F)F)C C01[X(C15H13F2N1O1)] 90 C01 311 Fc1ccc(c(c1)F)NC(=O)c1cc(C)cc(c1)C F[C]1[CH][CH][C]([C]([CH]1)F)NC(=O)[C]1[CH][C]([CH][C]([CH]1)C)C C[C]1[CH][C](C)[CH][C]([CH]1)C(=O)N[C]2[CH][CH][C](F)[CH][C]2F InChIKey=IFZCDSZXLUKIMJ-UHFFFAOYSA-N InChI=1S/C15H13F2NO/c1-9-5-10(2)7-11(6-9)15(19)18-14-4-3-12(16)8-13(14)17/h3-8H,1-2H3,(H,18,19) InChI=1/C15H13F2NO/c1-9-5-10(2)7-11(6-9)15(19)18-14-4-3-12(16)8-13(14)17/h3-8H,1-2H3,(H,18,19)/f/h18H 1325.3257464119 -903.8071702 1-A 7313.6528 68 243 311 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.33238 -26.31466 -20.53673 -15.61036 -11.36444 -11.34002 -11.33186 -11.29673 -11.25155 -11.25101 -11.25038 -11.24943 -11.24861 -11.24400 -11.24257 -11.23777 -11.23613 -11.23160 -11.22789 -1.64800 -1.63255 -1.40635 -1.26879 -1.17732 -1.16804 -1.06912 -1.06284 -1.04254 -1.02521 -0.95288 -0.94150 -0.90272 -0.87863 -0.84704 -0.79853 -0.79691 -0.77666 -0.75811 -0.72377 -0.71389 -0.70467 -0.69452 -0.69038 -0.67669 -0.67007 -0.65582 -0.62448 -0.62101 -0.60603 -0.59005 -0.58843 -0.58401 -0.57844 -0.57563 -0.56797 -0.56300 -0.53801 -0.53360 -0.52229 -0.50956 -0.49133 -0.48694 -0.44790 -0.42984 -0.35563 -0.34348 -0.33053 -0.31207 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.09785 0.13006 0.13480 0.15448 0.22682 0.23726 0.24478 0.25441 0.26133 0.28490 0.28699 0.29823 0.30131 0.31891 0.32958 0.33276 0.33804 0.34754 0.36670 0.37980 0.38314 0.39872 0.40747 0.41964 0.43389 0.45449 0.46372 0.48580 0.50462 0.50674 0.53265 0.55957 0.57478 0.58364 0.59703 0.62645 0.64870 0.68430 0.70071 0.71543 0.72030 0.73354 0.73894 0.74440 0.74826 0.75460 0.77059 0.77668 0.78386 0.79324 0.79612 0.80259 0.80594 0.80803 0.82042 0.82722 0.83983 0.85448 0.87411 0.88189 0.89092 0.90087 0.90858 0.91101 0.92019 0.93622 0.96546 0.98019 0.99064 0.99298 1.00593 1.01881 1.02197 1.02563 1.03799 1.04136 1.06977 1.08329 1.09543 1.10476 1.10610 1.11035 1.13332 1.14674 1.15173 1.15752 1.16846 1.18722 1.19211 1.20300 1.20574 1.21957 1.23598 1.23838 1.24881 1.25653 1.27761 1.29361 1.31668 1.33910 1.36048 1.36850 1.38686 1.39818 1.41210 1.44416 1.44571 1.46159 1.47811 1.48586 1.49333 1.49720 1.53259 1.54878 1.55380 1.57983 1.59767 1.62026 1.62890 1.63614 1.65042 1.66157 1.66971 1.68522 1.69734 1.70932 1.71294 1.72169 1.74660 1.75731 1.76681 1.77711 1.78684 1.82731 1.83727 1.85677 1.87572 1.98627 2.01472 2.03514 2.03874 2.06201 2.07614 2.08504 2.11252 2.11433 2.11636 2.13215 2.14270 2.14858 2.16479 2.17263 2.17542 2.18134 2.19072 2.19851 2.20414 2.20706 2.21905 2.22710 2.25945 2.26369 2.29936 2.30723 2.35356 2.36375 2.37443 2.38617 2.39916 2.40826 2.42684 2.44376 2.45239 2.49163 2.49607 2.50290 2.52434 2.53552 2.58598 2.60101 2.61315 2.61892 2.62635 2.63754 2.64252 2.65682 2.66673 2.68644 2.69050 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261.09652 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 17.9204 25.3905 32.9560 35.4784 52.9183 73.2913 143.7697 173.2600 206.3562 217.9444 235.1099 254.4556 264.7559 292.9247 326.3724 372.8160 423.2880 428.6543 490.9628 509.4178 528.6155 546.9732 553.3841 573.3243 585.0989 610.9629 615.9153 626.9967 677.5874 757.6488 772.6676 790.9750 832.9412 850.9914 925.1754 943.7591 963.8611 986.1574 1019.1418 1027.5646 1027.8270 1052.6208 1064.0315 1082.7526 1098.0919 1110.4553 1117.1772 1173.9530 1176.8461 1208.8468 1227.9925 1244.5395 1288.3190 1294.5418 1299.8324 1322.9719 1353.1835 1417.9224 1436.7260 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0.1121 0.1484 0.1285 0.1201 0.2993 0.1650 0.4297 0.9701 0.5498 0.6842 0.5130 0.5091 1.0425 1.0982 0.9044 0.6158 0.8324 0.2699 1.5283 1.0805 1.0604 0.9133 1.5892 2.8760 2.6759 1.8565 2.5402 0.7305 0.8004 0.8533 0.8108 2.3008 2.6007 0.9252 2.1252 2.9249 0.9335 1.4732 1.1878 1.2284 1.2739 1.6739 4.1799 1.6071 2.4336 1.8837 2.1204 2.2731 2.3310 2.0425 6.6268 1.5928 5.0222 1.7807 1.8673 3.5694 4.5414 4.4660 1.6389 1.6500 1.8548 2.0977 4.5005 4.4422 10.4828 10.2903 9.9409 12.9290 20.7930 6.2827 6.2878 6.9013 6.8990 6.9986 7.0100 7.2064 7.2765 7.4173 7.4645 7.5465 7.7648 9.6953 0.3722 0.1777 0.7804 0.0495 3.1514 2.4857 0.6835 3.4265 0.5184 2.5475 3.5244 0.2717 1.0825 1.5758 0.7239 6.1650 9.3880 2.6936 14.4489 1.9580 28.3385 3.9569 1.7580 1.1193 2.9546 80.6990 10.1560 9.1543 5.0660 2.4792 0.7594 8.0129 9.8229 36.4856 27.3840 26.1268 71.0715 15.4434 2.3521 0.5685 0.1837 1.4222 59.9883 2.7962 4.2429 1.2760 1.9838 0.8226 6.8183 40.7449 7.8766 10.0873 21.4476 3.2245 73.2430 5.7775 192.0676 84.5067 101.6363 1.4244 145.2758 0.3579 0.3209 34.8590 40.4124 37.4771 6.7237 2.9161 7.3449 14.7665 75.4938 900.6778 5.2811 35.1861 118.4615 2.4190 246.3422 48.5399 23.9901 25.4845 28.7070 20.8257 24.2231 25.1499 14.6482 1.6985 5.0377 0.0729 5.4638 49.6987 2.8072 0.2095 0.4699 0.1596 1.3381 0.2358 1.5449 0.8925 0.7507 0.7219 4.3622 3.1148 2.2594 0.6650 0.7829 0.9080 2.6056 3.0887 0.8266 0.8682 0.6404 3.1217 4.4765 2.3637 11.4939 1.5728 3.2019 6.7530 0.3639 0.6253 1.3680 15.4416 2.2332 3.4206 19.2752 1.8112 2.3629 0.3225 1.8969 1.3767 0.7486 1.6923 3.7803 25.8144 1.3139 10.9059 1.9943 0.9683 0.5993 11.0412 4.4826 2.0704 1.8312 1.7743 1.2383 3.6895 0.4864 2.0439 10.2728 2.8307 79.3943 10.6154 17.9519 5.2467 4.5954 3.4881 14.5044 24.3793 9.4748 9.9578 11.1500 25.2541 70.9270 7.2970 9.0748 113.3449 80.6558 30.7678 278.5191 101.8168 85.7593 54.2728 68.6195 101.6495 63.6902 52.1144 115.3074 112.8045 42.0670 47.4726 0.7499 0.7179 0.7471 0.7451 0.7408 0.6271 0.7496 0.5078 0.3525 0.3163 0.7289 0.7398 0.7500 0.4230 0.7398 0.1782 0.5129 0.6975 0.3395 0.6816 0.7260 0.4248 0.7380 0.2803 0.1386 0.5938 0.6805 0.5033 0.7499 0.3162 0.7474 0.1644 0.3557 0.6176 0.0946 0.7331 0.7498 0.6540 0.4802 0.4843 0.4654 0.7499 0.0973 0.1131 0.7478 0.1330 0.7211 0.5466 0.5726 0.4777 0.6724 0.3319 0.6471 0.7494 0.6956 0.5107 0.4614 0.2811 0.5789 0.1608 0.1820 0.7413 0.3067 0.6710 0.6340 0.6277 0.7480 0.7500 0.7145 0.7447 0.5115 0.3234 0.5346 0.7358 0.7188 0.4284 0.2380 0.4146 0.0068 0.7500 0.7341 0.7460 0.7492 0.3161 0.2506 0.2606 0.3034 0.3043 0.2030 0.1454 0.8571 0.8358 0.8553 0.8540 0.8511 0.7708 0.8569 0.6736 0.5213 0.4806 0.8432 0.8505 0.8571 0.5945 0.8504 0.3025 0.6781 0.8218 0.5069 0.8107 0.8412 0.5963 0.8492 0.4378 0.2435 0.7451 0.8099 0.6696 0.8571 0.4805 0.8554 0.2823 0.5247 0.7636 0.1729 0.8460 0.8570 0.7908 0.6489 0.6526 0.6352 0.8571 0.1774 0.2033 0.8557 0.2348 0.8379 0.7068 0.7282 0.6466 0.8041 0.4984 0.7857 0.8568 0.8205 0.6761 0.6315 0.4388 0.7333 0.2771 0.3079 0.8515 0.4694 0.8031 0.7760 0.7713 0.8558 0.8571 0.8335 0.8537 0.6768 0.4888 0.6967 0.8478 0.8364 0.5998 0.3845 0.5862 0.0136 0.8571 0.8467 0.8546 0.8566 0.4803 0.4008 0.4135 0.4655 0.4666 0.3375 0.2539 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 6 6 8 7 6 6 6 6 6 6 9 9 6 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1924.6920 11479.7649 13065.0274 0.99999 -0.00443 0.00266 0.00437 0.99973 0.02271 -0.00276 -0.02269 0.99974 1 0.04500 0.00754 0.00663 0.93768 0.15721 0.13814 25.78 36.53 47.42 51.05 76.14 105.45 206.85 249.28 296.90 313.57 338.27 366.10 380.92 421.45 469.58 536.40 609.02 616.74 706.39 732.94 760.56 786.97 796.20 824.89 841.83 879.04 886.16 902.11 974.90 1090.09 1111.70 1138.04 1198.42 1224.39 1331.12 1357.86 1386.78 1418.86 1466.32 1478.44 1478.81 1514.49 1530.90 1557.84 1579.91 1597.70 1607.37 1689.06 1693.22 1739.26 1766.81 1790.61 1853.60 1862.56 1870.17 1903.46 1946.93 2040.07 2067.13 2091.38 2123.22 2254.26 2259.19 2294.09 2299.00 2303.71 2347.14 2349.27 2366.39 2379.42 2416.42 2484.97 2598.22 2600.11 2611.41 2647.45 2802.44 4612.03 4612.79 4689.48 4693.18 4722.75 4724.55 4816.24 4840.23 4884.69 4897.33 4920.72 4994.57 5622.34 0.265680 0.282151 0.283095 0.217703 -903.541490 -903.525019 -903.524075 -903.589467 2.193258D-04 MUNgauss RevisionA2.1 retrievium 29-Apr-2021 DUDE Cc1cc(cc(c1)C(=O)Nc2ccc(cc2F)F)C C00505721 RHF 6-31G(d) (6D,10F) C1 261.096521 |X|Y|Z| 32.672040 13.518988 77.867838 32.520672 14 6 7 13 1 |36.858105| |12.604269|36.858105| |7.563025|13.679201|36.858105| |5.004107|7.841334|13.750461|36.858105| |4.433616|6.838659|7.986813|13.697549|36.858105| |5.004943|7.896575|6.909613|7.901719|13.769970|36.858105| |7.546569|13.764234|7.984712|6.837184|7.929248|13.672433|36.858105| |3.758807|5.001831|4.474012|5.065631|7.729990|12.682113|7.487783|36.858105| |3.132444|4.015482|3.837864|4.540467|6.758709|8.064923|5.312929|15.872024|73.516695| |3.623477|4.467654|3.793554|3.978174|5.267369|7.878605|6.567527|13.983591|14.997906|53.358707| |2.907216|3.374475|2.965329|3.105656|3.894529|5.041575|4.455686|7.667483|11.731444|18.466785|36.858105| |2.481840|2.863410|2.614869|2.804253|3.496630|4.200066|3.607166|6.233633|11.734809|10.421747|13.708068|36.858105| |2.139359|2.392918|2.203190|2.330734|2.790233|3.225308|2.894645|4.292985|8.001828|6.941411|7.899840|13.728073|36.858105| |2.083415|2.276627|2.071706|2.145485|2.508050|2.911333|2.720386|3.680553|6.469009|6.212400|6.868060|7.977257|13.862090|36.858105| |2.306034|2.496332|2.222614|2.260414|2.628216|3.131040|3.014796|3.888124|6.423217|7.063096|7.831300|6.839871|7.924667|13.815548|36.858105| |2.746755|3.040427|2.644517|2.683309|3.194009|3.999171|3.842465|5.172322|7.972770|10.899460|13.723506|8.032036|6.977316|8.107248|13.881809|36.858105| |3.083292|3.326683|2.808132|2.758323|3.196808|4.054074|4.180138|4.770971|6.988967|9.802441|8.166841|5.313136|4.683655|5.333389|8.172389|14.247487|97.533100| |1.828609|1.967628|1.810329|1.867757|2.139026|2.420628|2.289745|2.935454|5.225909|4.712942|4.643906|5.291307|8.152101|14.340112|8.179596|5.347854|9.200090|97.533100| |3.779301|4.991400|7.545020|12.606175|7.566311|5.020616|4.432998|3.826965|6.558297|4.247931|2.579057|2.409579|2.054391|1.891673|1.961824|2.263670|5.171098|3.769364|36.858105| |17.546186|8.841235|6.687722|4.586379|3.984870|4.310142|5.910850|3.341052|5.118422|4.314888|2.610293|2.283851|1.987868|1.927280|2.102832|2.458479|6.073571|3.842462|3.630973|0.500000| |17.580362|8.831416|5.570959|4.154900|3.961726|4.736357|7.238993|3.771521|5.516861|5.208981|3.095296|2.593822|2.245334|2.216142|2.493697|2.991449|7.758177|4.361371|3.211974|0.301909|0.500000| |17.548858|8.840750|6.761796|4.597582|3.968445|4.278265|5.849752|3.311623|4.987278|4.397101|2.649556|2.275971|1.987392|1.951776|2.163270|2.545253|6.476229|3.887378|3.651906|0.302236|0.301832|0.500000| |7.059273|8.932501|17.684564|8.946643|5.667138|4.968393|5.671402|3.570740|5.627303|4.267833|2.546971|2.278491|1.959958|1.859235|1.988052|2.320055|5.557137|3.703874|7.011615|0.189826|0.141140|0.194387|0.500000| |3.547262|4.936092|5.659205|8.879295|17.737813|8.980086|5.654573|7.273768|13.441581|6.667457|3.823568|3.601426|2.871308|2.527718|2.586714|3.086344|6.731664|4.866808|6.991334|0.090747|0.090300|0.090307|0.124244|0.500000| |7.026724|8.970135|5.671813|4.933622|5.636772|8.864381|17.711851|6.863275|8.688546|9.765713|4.905650|3.803289|3.069404|2.944190|3.352979|4.377866|11.172007|5.526969|3.545887|0.154243|0.223559|0.151257|0.124708|0.124262|0.500000| |4.103034|4.976807|4.014606|4.008496|5.037999|7.611736|7.494867|9.434372|10.891499|26.112741|9.385650|5.732387|4.290141|4.118605|4.960184|7.717253|19.515018|7.233342|3.099661|0.096411|0.123755|0.101811|0.092130|0.124049|0.249416|0.500000| |2.468798|2.902189|2.709336|2.983314|3.804608|4.438508|3.636300|6.796519|15.153817|9.445853|8.950517|17.834648|8.928491|5.675795|4.943851|5.695516|9.622945|9.597283|2.580972|0.063706|0.070433|0.062630|0.065290|0.112684|0.102788|0.142607|0.500000| |1.946162|2.169123|2.029977|2.162915|2.563113|2.874364|2.570767|3.713986|7.206743|5.607927|5.625385|8.886465|17.749501|8.979044|5.654689|5.008619|8.338166|16.659244|1.941126|0.050773|0.056229|0.050398|0.050582|0.074363|0.074520|0.097875|0.214240|0.500000| |2.188901|2.317755|2.063369|2.071651|2.356843|2.768212|2.734241|3.281347|5.397245|5.748751|5.604928|4.938488|5.633551|8.872567|17.764022|8.936870|16.630813|16.523779|1.812472|0.055541|0.066155|0.057629|0.051851|0.064000|0.084694|0.117692|0.107432|0.124207|0.500000| |3.397454|4.345607|6.038278|8.847408|6.519867|4.540621|3.980096|3.617622|6.225372|4.101420|2.522944|2.360466|2.026676|1.873882|1.943857|2.232083|5.102698|3.745055|17.537763|0.088835|0.081799|0.093910|0.158773|0.179180|0.090497|0.083429|0.069825|0.053234|0.050027|0.500000| |3.290220|4.229667|5.752138|8.843752|6.928064|4.657252|3.968595|3.752960|6.748629|4.097728|2.530142|2.420956|2.065993|1.879029|1.920517|2.196410|4.925428|3.754751|17.563050|0.089539|0.079783|0.086757|0.147557|0.201662|0.090422|0.081045|0.073318|0.054797|0.049049|0.302266|0.500000| |3.803411|4.725951|7.206253|8.833444|5.588872|4.176848|3.966869|3.250326|5.530511|3.737462|2.304432|2.152017|1.862204|1.733214|1.802585|2.060715|4.752043|3.483661|17.579047|0.104744|0.088165|0.104126|0.221024|0.140830|0.090374|0.076787|0.063357|0.049008|0.046694|0.301877|0.301599|0.500000| 902.633864 -4771.537272 1757.501372 -117.730987 -2229.133023 1325.325842 -903.807181 2.001300 BD11FFFFFFFFFFF0 42D14C7DCDEF77FB 426047FDEEFF7FFB 4121320000000000 37BA22391F5F0C00 422BB72FB407FFFE