Version2.4 2021-04-30T06:01:20Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 01-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1[C@H](c2ccc3c(c2)OCCO3)O)F C40243750 RHF 6-31G(d) (6D,7F) c1cc(ccc1[C@H](c2ccc3c(c2)OCCO3)O)F C01[X(C15H13F1O3)] 90 C1 311 Fc1ccc(cc1)[C@H](c1ccc2c(c1)OCCO2)O Fc1ccc(cc1)[C@H](c1ccc2c(c1)OCCO2)O O[C@H](c1ccc(F)cc1)c2ccc3OCCOc3c2 InChIKey=VZTKOHXBXPHBKR-OAHLLOKOSA-N InChI=1S/C15H13FO3/c16-12-4-1-10(2-5-12)15(17)11-3-6-13-14(9-11)19-8-7-18-13/h1-6,9,15,17H,7-8H2/t15-/m1/s1 InChI=1/C15H13FO3/c16-12-4-1-10(2-5-12)15(17)11-3-6-13-14(9-11)19-8-7-18-13/h1-6,9,15,17H,7-8H2/t15-/m1/s1 c1cc(ccc1[C@H](c2ccc3c(c2)OCCO3)O)F C01[X(C15H13F1O3)] 90 C01 311 Fc1ccc(cc1)[C@H](c1ccc2c(c1)OCCO2)O F[C]1[CH][CH][C]([CH][CH]1)[C@H]([C]1[CH][CH][C]2[C]([CH]1)OCCO2)O O[C@H]([C]1[CH][CH][C](F)[CH][CH]1)[C]2[CH][CH][C]3OCCO[C]3[CH]2 InChIKey=VZTKOHXBXPHBKR-OAHLLOKOSA-N InChI=1S/C15H13FO3/c16-12-4-1-10(2-5-12)15(17)11-3-6-13-14(9-11)19-8-7-18-13/h1-6,9,15,17H,7-8H2/t15-/m1/s1 InChI=1/C15H13FO3/c16-12-4-1-10(2-5-12)15(17)11-3-6-13-14(9-11)19-8-7-18-13/h1-6,9,15,17H,7-8H2/t15-/m1/s1 1362.8224776447 -899.5915696 1-A 6781.7721 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| -26.30412 -20.59795 -20.59755 -20.56417 -11.31861 -11.30015 -11.29893 -11.29741 -11.29672 -11.29443 -11.24195 -11.24063 -11.23836 -11.23746 -11.23723 -11.23643 -11.23626 -11.23490 -11.23311 -1.62147 -1.45034 -1.40705 -1.37513 -1.16870 -1.16031 -1.07035 -1.04065 -1.02762 -1.02676 -0.98600 -0.93088 -0.89530 -0.85487 -0.85032 -0.82049 -0.78212 -0.74018 -0.73662 -0.72052 -0.71718 -0.69781 -0.68832 -0.68486 -0.65779 -0.63930 -0.63631 -0.62935 -0.62267 -0.60955 -0.59903 -0.59660 -0.59197 -0.58708 -0.57639 -0.55545 -0.54369 -0.52401 -0.51414 -0.49703 -0.49476 -0.48170 -0.46448 -0.45859 -0.44537 -0.34435 -0.33384 -0.32723 -0.30661 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.12712 0.14169 0.14971 0.15163 0.24108 0.24320 0.25035 0.25604 0.27207 0.28004 0.29090 0.29414 0.29790 0.31657 0.32048 0.32746 0.33574 0.34895 0.36525 0.37083 0.37713 0.38302 0.39636 0.42687 0.42824 0.43796 0.45072 0.46493 0.50075 0.50824 0.53300 0.54282 0.56140 0.56679 0.57905 0.61220 0.67661 0.70409 0.70715 0.71525 0.72514 0.72985 0.73227 0.74147 0.75008 0.76135 0.77343 0.78784 0.79323 0.80877 0.81163 0.81886 0.82101 0.82852 0.83292 0.83733 0.85230 0.85530 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0.1224 0.2363 0.0592 0.3030 0.2076 0.3043 0.6894 0.5428 0.6695 0.3943 0.8094 0.9991 0.5520 0.7117 0.5690 1.5052 1.2001 2.0085 1.0747 1.0393 1.2445 1.6675 2.2761 1.4417 1.9405 1.8390 0.6636 0.7738 1.0311 1.5033 0.9297 1.8457 1.5601 0.9116 0.9469 0.9633 1.8768 3.0896 1.7490 2.5037 2.2407 2.2946 1.7694 1.9164 2.7899 1.1436 2.9325 3.2023 2.1458 1.5863 4.4092 1.5669 1.7078 1.7432 1.5911 3.2020 1.9844 1.9458 2.1247 2.1241 3.1023 4.3249 1.8342 1.8374 4.9936 4.5778 13.6995 13.2384 12.1089 11.2539 6.5610 6.5373 6.7565 7.0803 7.1309 7.2899 7.3028 7.3684 7.4014 7.4341 7.4577 7.5229 10.5553 0.1377 0.3157 0.5852 3.1025 7.6461 0.9469 1.3362 0.3074 0.5192 136.3277 43.7118 3.6146 5.5270 2.5234 7.8563 2.0129 2.4221 3.4891 1.8643 3.9317 8.4420 6.5974 31.7074 4.3169 1.4161 12.4939 8.0907 5.3294 2.1209 12.9538 32.5793 10.7996 47.3282 5.4998 24.1891 38.4236 45.2053 28.1971 25.4697 11.9257 0.9626 0.4503 0.2257 6.5653 102.2500 18.5537 12.8442 83.9863 1.2001 12.3730 39.0138 4.3745 28.7065 32.5306 8.7229 14.4289 21.4594 131.0576 16.2307 88.6959 4.9101 0.5465 455.9848 28.8224 4.4942 38.1036 59.6796 37.8795 81.7582 14.5668 3.1793 221.6692 93.5777 37.5677 27.0969 6.4875 46.6097 37.4953 63.1079 26.0271 68.3724 32.9949 9.7396 13.3648 5.2357 6.3060 6.5564 7.5137 4.0800 41.9893 1.7868 5.8229 5.5366 0.1728 0.6513 1.0820 0.6590 2.7328 2.4573 2.5042 1.8820 1.6864 1.5599 2.5348 1.7426 1.4822 0.1729 1.6724 3.0487 0.8015 3.6179 0.2308 1.9326 4.5692 6.7018 1.6503 2.0011 0.2112 1.8617 18.6798 4.7865 2.0166 31.5746 1.7522 5.5994 7.0251 3.0781 1.4334 2.6023 2.1258 0.2608 1.7912 0.1471 0.0854 5.0513 3.0899 0.9735 5.2374 4.8033 1.7637 4.5077 1.2907 6.5815 6.1456 4.0884 2.2887 2.8169 6.5643 6.8149 9.3556 1.4157 2.9020 26.5448 4.8088 5.4724 3.6876 3.3549 1.8702 2.4716 16.8029 8.4111 1.6750 1.0899 12.2333 13.0960 31.4826 24.6080 171.9889 23.8849 69.8308 187.5243 104.1901 51.8431 42.7268 59.5442 112.2179 125.6557 107.5101 105.2158 36.3533 0.7439 0.7420 0.7467 0.6789 0.7468 0.7341 0.7146 0.4823 0.2339 0.7442 0.6785 0.6026 0.7212 0.6805 0.5343 0.4777 0.2747 0.5931 0.3181 0.1438 0.6830 0.7065 0.2657 0.6224 0.7458 0.7473 0.0350 0.4355 0.1548 0.1097 0.2712 0.7357 0.0991 0.6345 0.3561 0.0876 0.4670 0.3262 0.7065 0.7460 0.7123 0.5308 0.6648 0.4315 0.3595 0.3536 0.6281 0.7232 0.1230 0.3207 0.2901 0.4748 0.6480 0.1670 0.0914 0.7112 0.3772 0.1210 0.6889 0.5579 0.4683 0.4936 0.2501 0.5208 0.7435 0.7400 0.4091 0.7499 0.6678 0.7484 0.5117 0.2657 0.6872 0.5429 0.7210 0.6437 0.5166 0.1288 0.7369 0.1708 0.2851 0.7047 0.5418 0.5491 0.2928 0.4202 0.1960 0.2116 0.1795 0.2747 0.8532 0.8519 0.8550 0.8088 0.8550 0.8467 0.8336 0.6507 0.3791 0.8534 0.8084 0.7520 0.8380 0.8099 0.6965 0.6465 0.4310 0.7446 0.4826 0.2514 0.8116 0.8280 0.4199 0.7673 0.8544 0.8554 0.0676 0.6067 0.2681 0.1977 0.4266 0.8477 0.1803 0.7764 0.5252 0.1611 0.6367 0.4919 0.8280 0.8545 0.8320 0.6935 0.7987 0.6028 0.5289 0.5224 0.7715 0.8394 0.2191 0.4856 0.4497 0.6439 0.7864 0.2862 0.1675 0.8312 0.5478 0.2159 0.8158 0.7162 0.6379 0.6609 0.4002 0.6849 0.8529 0.8506 0.5807 0.8571 0.8008 0.8561 0.6770 0.4199 0.8146 0.7037 0.8379 0.7832 0.6813 0.2282 0.8485 0.2917 0.4437 0.8268 0.7028 0.7089 0.4530 0.5918 0.3277 0.3493 0.3044 0.4310 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 1 6 6 6 6 6 6 8 6 6 8 8 9 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 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 15.99491 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1789.7800 11147.6960 11841.6682 0.99994 -0.00980 -0.00408 0.00985 0.99988 0.01212 0.00396 -0.01216 0.99992 1 0.04839 0.00777 0.00731 1.00836 0.16189 0.15241 30.53 43.64 75.79 137.28 184.34 243.12 258.77 316.18 345.86 417.45 467.22 507.99 520.47 560.51 624.12 643.16 675.67 730.56 739.72 758.23 796.38 817.77 878.67 941.40 1003.10 1024.81 1061.72 1097.29 1157.40 1182.03 1216.99 1252.96 1327.67 1348.08 1355.71 1390.92 1404.58 1447.81 1468.52 1516.29 1554.16 1558.73 1591.98 1602.85 1683.28 1703.07 1707.38 1737.36 1754.47 1793.50 1817.41 1827.18 1845.01 1868.68 1909.90 1934.83 1975.13 1994.66 2007.06 2033.09 2048.50 2073.93 2095.68 2111.63 2213.69 2223.60 2252.49 2262.55 2311.62 2380.76 2385.91 2435.92 2439.71 2572.60 2578.09 2621.58 2622.47 4636.87 4646.64 4674.10 4760.94 4761.92 4847.95 4851.29 4868.02 4880.42 4882.94 4890.11 4915.72 5895.88 0.270784 0.285179 0.286123 0.227140 -899.320785 -899.306391 -899.305446 -899.364430 1.978333D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc(ccc1[C@H](c2ccc3c(c2)OCCO3)O)F C40243750 RHF 6-31G(d) (6D,10F) C1 260.084873 |X|Y|Z| 27.523808 19.846306 75.035419 34.478750 17 6 8 15 2 |36.858105| |13.721125|36.858105| |8.012848|13.864206|36.858105| |6.876260|7.915685|13.805475|36.858105| |7.977907|6.885276|8.021318|13.786119|36.858105| |13.736444|7.882515|6.886030|7.875634|13.671229|36.858105| |7.500754|4.984535|4.437398|4.993863|7.515405|12.473318|36.858105| |6.088426|4.397306|4.042327|4.599371|6.638030|8.972853|17.591712|0.500000| |5.124083|3.907056|3.721809|4.348097|6.245804|7.454186|12.516968|0.249240|36.858105| |4.747640|3.815554|3.681855|4.231171|5.622322|6.242187|7.492268|0.155874|13.672991|36.858105| |3.543201|3.029879|3.000718|3.421296|4.213426|4.339587|4.997648|0.116827|7.903847|13.794494|36.858105| |3.025625|2.611437|2.605215|2.981946|3.642485|3.693688|4.420199|0.111209|6.829608|7.941927|13.756971|36.858105| |3.113918|2.637738|2.616425|3.018355|3.792129|3.899914|5.014707|0.133799|7.904450|6.888410|7.952627|13.727970|36.858105| |3.844493|3.111873|3.034707|3.534733|4.728343|5.117795|7.570043|0.205562|13.755325|7.972415|6.899201|7.937474|13.757470|36.858105| |2.610754|2.263211|2.257236|2.573384|3.116011|3.158303|3.909421|0.110327|5.241672|4.621256|5.223713|7.957940|14.037361|8.077727|73.516695| |2.257597|1.995892|1.992893|2.235106|2.618066|2.642733|3.135860|0.086539|4.033924|3.888525|4.681441|7.072577|8.189811|5.306620|24.088928|36.858105| |2.234282|2.005607|2.030456|2.291405|2.647159|2.608475|2.975345|0.079914|3.872952|4.043565|5.301751|8.187327|7.066841|4.678585|14.179569|12.582853|36.858105| |2.507697|2.229876|2.242323|2.527262|2.950742|2.942386|3.362143|0.086826|4.595143|5.251966|8.068239|14.042524|7.954637|5.218677|12.075564|7.973768|13.548048|73.516695| |6.867242|4.577913|3.812349|3.929601|5.115781|7.839354|13.530960|0.267453|7.904767|5.989436|4.329675|3.852559|4.245664|5.783863|6.137433|2.879090|2.695446|5.413646|73.516695| |5.302141|8.161469|14.309675|8.157937|5.310517|4.648916|3.387107|0.087962|2.971378|2.989824|2.549379|2.248018|2.237849|2.520154|3.503950|1.770649|1.815404|3.528257|5.381417|97.533100| |17.764930|8.940361|5.689483|4.957599|5.666610|8.944531|6.975176|0.159213|4.771727|4.401227|3.347197|2.888938|2.984740|3.665592|4.490634|2.200672|2.151312|4.287490|14.153621|9.610554|0.500000| |8.845326|17.737556|8.974557|5.649191|4.960150|5.610177|4.060215|0.101678|3.284875|3.248846|2.662619|2.318353|2.329375|2.694555|3.607431|1.814472|1.821167|3.581553|7.071577|16.692813|0.213709|0.500000| |4.955595|5.651133|8.953642|17.738996|8.862551|5.604273|4.067793|0.107428|3.767425|3.723941|3.168633|2.819484|2.834735|3.213913|4.377537|2.161175|2.241771|4.339592|5.820120|16.699881|0.107636|0.124679|0.500000| |5.659983|4.958376|5.691968|8.977244|17.716576|8.895126|6.985063|0.183172|6.792865|5.901439|4.595421|4.110456|4.373724|5.458972|6.334876|2.927876|2.973858|5.835009|8.276583|9.626122|0.124342|0.107647|0.214612|0.500000| |5.496502|4.427586|4.189365|4.655910|5.953173|6.808318|6.922149|0.140712|8.880348|17.716467|8.967613|5.658078|4.960187|5.655215|6.516150|3.204677|3.365196|7.553698|10.456714|7.543366|0.139288|0.103893|0.110793|0.158278|0.500000| |3.222708|2.849088|2.839929|3.173121|3.712994|3.761246|4.065542|0.096382|5.617863|8.878817|17.732403|8.993746|5.670032|4.967020|7.513149|4.066226|4.848788|13.212774|6.524138|5.547105|0.084896|0.070659|0.082852|0.109568|0.214740|0.500000| |3.643238|2.966103|2.883732|3.326914|4.369647|4.740605|6.983051|0.225369|8.870917|5.643319|4.966730|5.669438|9.013682|17.724073|13.278424|4.866778|4.071930|7.517902|9.844356|5.429639|0.097613|0.071910|0.084460|0.138586|0.123772|0.107786|0.500000| |2.052045|1.834797|1.841258|2.058684|2.376571|2.376794|2.771562|0.078025|3.405352|3.236654|3.737350|5.129782|5.938395|4.370247|16.889929|17.628597|8.830850|10.162167|4.543234|3.715917|0.055571|0.046586|0.055795|0.073700|0.076213|0.092659|0.118047|0.500000| |2.210723|1.945158|1.915130|2.113173|2.463836|2.546017|3.049230|0.083252|3.861808|3.767174|4.504277|6.421178|7.005348|4.900607|16.547654|17.545524|8.885881|12.787037|5.159928|3.833272|0.060761|0.049496|0.056252|0.074854|0.087247|0.110477|0.125191|0.299821|0.500000| |2.223816|2.017336|2.075910|2.377327|2.731449|2.616465|2.921081|0.079332|3.751436|3.868469|4.890624|6.993450|6.409377|4.497281|12.792954|8.887092|17.545251|16.547933|4.594689|4.190492|0.058708|0.050651|0.065569|0.086934|0.090419|0.124614|0.110513|0.213185|0.173929|0.500000| |2.007457|1.822478|1.841845|2.049994|2.321261|2.294655|2.573317|0.069085|3.225631|3.411079|4.367250|5.939400|5.128177|3.736330|10.163335|8.829790|17.628368|16.889079|4.237011|3.749580|0.054049|0.046441|0.055954|0.071194|0.081671|0.117645|0.092794|0.208981|0.213123|0.299827|0.500000| |6.285086|4.369849|3.646058|3.715878|4.699627|6.815069|9.817661|0.191698|7.732613|6.736076|4.789042|4.075639|4.271550|5.495386|6.064152|2.913694|2.771790|5.716507|35.728189|6.603656|0.203592|0.107352|0.086827|0.119391|0.191497|0.113908|0.137472|0.070964|0.082743|0.072854|0.068449|0.500000| 898.488366 -4836.322118 1792.984625 -117.565030 -2262.414156 1362.822576 -899.591580 2.001228 3D36F80000000006 42D532E2BE7E8001 4263F3A83AD1696A 415CC85C00000001 B7CE7D42A4998DFA 42B02B8E1EAF9A00