Version2.1 2021-01-07T07:26:23Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 03-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOC(=O)[C@@H]1C([C@@H]([C@@](N[C@@]1(C(F)(F)F)O)(C(F)(F)F)O)C(=O)OCC)c2ccccc2O C13408082 RHF 6-31G(d) (6D,7F) CCOC(=O)[C@@H]1C([C@@H]([C@@](N[C@@]1(C(F)(F)F)O)(C(F)(F)F)O)C(=O)OCC)c2ccccc2O C01[X(C19H21F6N1O7)] 156 C1 537 CCOC(=O)[C@@H]1C(c2ccccc2O)[C@H](C(=O)OCC)[C@](N[C@]1(O)C(F)(F)F)(O)C(F)(F)F CCOC(=O)[C@@H]1C(c2ccccc2O)[C@H](C(=O)OCC)[C@](N[C@]1(O)C(F)(F)F)(O)C(F)(F)F CCOC(=O)[C@@H]1C([C@H](C(=O)OCC)[C@@](O)(N[C@]1(O)C(F)(F)F)C(F)(F)F)c2ccccc2O InChIKey=KNYADTGOIGPKBV-KYQOMENCSA-N InChI=1S/C19H21F6NO7/c1-3-32-14(28)12-11(9-7-5-6-8-10(9)27)13(15(29)33-4-2)17(31,19(23,24)25)26-16(12,30)18(20,21)22/h5-8,11-13,26-27,30-31H,3-4H2,1-2H3/t11?,12-,13+,16+,17- InChI=1/C19H21F6NO7/c1-3-32-14(28)12-11(9-7-5-6-8-10(9)27)13(15(29)33-4-2)17(31,19(23,24)25)26-16(12,30)18(20,21)22/h5-8,11-13,26-27,30-31H,3-4H2,1-2H3/t11?,12-,13+,16+,17- CCOC(=O)[C@@H]1C([C@@H]([C@@](N[C@@]1(C(F)(F)F)O)(C(F)(F)F)O)C(=O)OCC)c2ccccc2O C01[X(C19H21F6N1O7)] 156 C01 537 CCOC(=O)[C@@H]1C(c2ccccc2O)[C@H](C(=O)OCC)[C@](N[C@]1(O)C(F)(F)F)(O)C(F)(F)F CCOC(=O)[C@@H]1[C@H]([C]2[CH][CH][CH][CH][C]2O)[C@H](C(=O)OCC)[C@](N[C@]1(O)C(F)(F)F)(O)C(F)(F)F CCOC(=O)[C@@H]1[C@H]([C]2[CH][CH][CH][CH][C]2O)[C@H](C(=O)OCC)[C@@](O)(N[C@]1(O)C(F)(F)F)C(F)(F)F InChIKey=KNYADTGOIGPKBV-RIGSZMOESA-N InChI=1S/C19H21F6NO7/c1-3-32-14(28)12-11(9-7-5-6-8-10(9)27)13(15(29)33-4-2)17(31,19(23,24)25)26-16(12,30)18(20,21)22/h5-8,11-13,26-27,30-31H,3-4H2,1-2H3/t11-,12-,13+,16+,17- InChI=1/C19H21F6NO7/c1-3-32-14(28)12-11(9-7-5-6-8-10(9)27)13(15(29)33-4-2)17(31,19(23,24)25)26-16(12,30)18(20,21)22/h5-8,11-13,26-27,30-31H,3-4H2,1-2H3/t11-,12-,13+,16+,17- 4237.1039836840 -1906.8763807 1-A 11824.6716 126 411 537 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2.9175 2.2280 2.5897 2.8989 2.6138 2.6150 2.0198 1.9766 2.6369 2.7978 2.3991 1.5390 1.5422 1.9373 2.7642 2.2319 7.1777 3.0418 4.6494 3.7702 11.5339 2.9898 4.1633 2.2113 1.3115 1.3157 3.2012 1.9074 2.1462 1.9257 2.3625 2.8122 2.3311 2.2205 1.9455 2.4384 2.3106 2.0539 2.3256 2.6917 3.3872 1.6278 1.6334 1.6808 1.6869 1.8135 1.8019 3.9930 2.3656 10.5678 10.5751 28.2558 28.0672 6.3060 6.3210 6.6721 6.8346 6.9041 6.8780 7.0005 7.0367 6.9936 7.0468 7.2204 7.3033 7.2470 7.2327 7.3553 7.4462 7.5237 9.0868 10.2934 10.4986 10.6177 0.1027 1.1585 0.5073 0.0897 0.5041 0.4393 0.4875 0.6965 1.9909 0.7597 0.3953 0.2934 0.9944 1.4583 0.9217 1.7695 4.4705 1.8693 0.0978 4.3425 3.8338 4.1034 0.1819 0.1429 4.1902 3.5226 16.2025 7.1558 14.8551 154.1766 5.7931 27.0101 41.9044 20.1036 52.9407 11.6278 6.6429 8.0402 0.8615 34.1841 11.9764 9.0829 51.3597 108.9846 17.4268 7.3260 1.7365 15.6212 10.3000 1.1050 0.4903 10.4330 5.5869 11.6935 15.5294 13.2715 45.9176 55.9514 7.9329 16.9289 19.0090 11.7091 45.9637 14.4096 0.1786 1.5361 85.4038 42.5109 13.3210 12.2590 38.1131 4.4499 5.7774 6.8688 0.8679 32.8829 1.7039 22.8064 20.4520 0.2011 50.2198 101.3585 208.0067 40.7995 53.8235 10.3257 27.2204 53.7825 8.9945 18.7865 9.6330 42.0064 29.5535 8.8055 4.4152 106.8407 196.9368 243.5190 154.5986 198.2804 153.4941 327.4527 189.5967 391.2809 102.2543 298.4782 2.7920 2.8023 116.0978 9.7282 75.1179 46.9308 146.1199 145.1567 1.8655 17.9606 1.5212 24.6567 108.0934 75.6090 16.9886 50.7843 16.5255 4.3134 4.2077 2.6304 2.3112 3.3943 1.7650 60.3778 53.1491 6.7351 6.1566 314.4843 305.5575 19.5708 23.3706 7.6896 9.3786 24.0187 2.6331 32.3005 17.5776 44.3080 1.7888 43.7729 22.7888 2.3119 3.5432 23.6377 23.3239 12.3192 44.3136 217.4767 58.3722 129.2342 0.5832 0.9430 0.2873 1.3539 0.7659 2.7118 1.1104 0.1857 0.6122 0.4269 0.8097 0.3980 0.4778 1.1926 0.3776 1.4693 0.7814 1.3927 0.1648 0.3251 0.9857 0.6704 1.9975 1.3533 0.6388 1.6283 0.3922 0.5044 3.2330 1.6010 2.4017 1.6806 0.4800 1.7980 0.6124 0.8680 0.5541 0.5386 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0.2618 0.2392 0.3282 0.3955 0.4742 0.4668 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 6 6 8 6 8 6 1 6 6 1 6 7 6 6 9 9 9 8 6 9 9 9 8 6 8 8 6 6 6 6 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 18.99840 18.99840 18.99840 15.99491 12.00000 18.99840 18.99840 18.99840 15.99491 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 11919.8126 13014.7724 18361.3273 0.99905 -0.04086 0.01485 0.04072 0.99913 0.00931 -0.01521 -0.00869 0.99985 1 0.00727 0.00666 0.00472 0.15141 0.13867 0.09829 36.72 46.47 53.34 71.24 93.39 102.54 111.46 130.26 132.39 135.57 148.12 159.32 170.82 203.05 214.04 243.45 250.39 268.60 272.31 300.19 323.23 329.29 345.25 373.66 394.94 409.11 424.27 427.81 438.00 447.30 472.47 484.18 497.32 510.88 543.75 594.26 597.38 605.65 636.00 661.78 698.24 707.88 726.78 744.91 763.30 772.85 810.14 826.49 847.10 867.87 888.75 910.69 940.01 964.01 981.51 1018.01 1063.13 1084.68 1152.45 1156.12 1171.45 1210.59 1225.43 1250.94 1270.56 1272.88 1299.48 1305.67 1315.51 1348.45 1364.14 1397.08 1416.05 1442.16 1461.78 1489.12 1546.35 1580.86 1586.69 1602.81 1642.06 1651.79 1661.16 1670.69 1706.94 1724.58 1751.20 1763.47 1789.31 1792.40 1799.10 1858.06 1859.66 1868.25 1869.00 1887.59 1902.37 1940.03 1955.99 1971.66 1977.57 2002.99 2014.71 2015.79 2031.34 2045.22 2052.84 2053.24 2067.34 2079.47 2112.96 2126.82 2137.38 2155.73 2166.57 2207.04 2215.26 2217.92 2253.24 2269.01 2288.58 2303.16 2327.82 2344.40 2348.22 2363.79 2366.21 2402.14 2403.69 2408.75 2447.68 2554.02 2606.18 2879.82 2896.92 4623.20 4629.25 4696.87 4709.53 4716.39 4721.92 4725.80 4734.42 4737.51 4775.68 4779.57 4811.08 4838.27 4841.39 4861.87 4882.97 4921.98 5449.52 5825.75 5882.17 5915.55 0.439289 0.468822 0.469766 0.379002 -1906.437092 -1906.407559 -1906.406615 -1906.497378 3.044206D-04 MUNgauss RevisionA2.0 retrievium 07-Jan-2021 DUDE CCOC(=O)[C@@H]1C([C@@H]([C@@](N[C@@]1(C(F)(F)F)O)(C(F)(F)F)O)C(=O)OCC)c2ccccc2O C13408082 RHF 6-31G(d) (6D,10F) C1 489.122222 |X|Y|Z| 68.327647 72.225416 44.039669 60.123399 12 6 7 11 1 |36.858105| |12.586671|36.858105| |8.023838|13.299461|73.516695| |5.272410|8.096911|25.612439|36.858105| |4.615455|7.182268|15.321997|16.042387|73.516695| |4.049718|5.153244|14.364192|12.543929|14.112078|36.858105| |4.066922|4.877560|13.527213|9.046874|10.935866|17.719012|0.500000| |3.657020|4.298831|10.765629|7.238566|9.649621|12.154441|0.247421|36.858105| |3.179392|3.774051|8.426514|5.826474|9.081997|7.347389|0.151991|12.243574|36.858105| |2.819112|3.201187|6.887161|4.440423|7.051133|5.458641|0.124762|8.839715|17.671047|0.500000| |2.720512|3.261160|7.030506|5.107396|8.796500|6.432670|0.136261|7.447773|12.203853|0.253436|36.858105| |2.836673|3.515966|7.673433|6.052237|11.075865|7.610286|0.156922|6.523189|7.471701|0.157565|13.178587|53.358707| |3.142471|3.902993|9.177929|7.502609|12.010269|12.333186|0.250816|7.596282|6.436968|0.138992|7.753625|17.933778|36.858105| |2.992890|3.731911|8.190665|6.309401|11.600852|7.279759|0.185639|4.823927|4.306831|0.099307|5.051936|10.740390|12.220244|36.858105| |2.495014|2.969577|6.268990|4.415573|8.008827|5.190371|0.140727|3.960452|3.640568|0.088173|4.406648|8.592634|8.082465|14.336982|97.533100| |3.310096|4.093029|9.077781|6.451925|11.060446|6.886227|0.205689|4.451337|3.734044|0.087799|3.986604|7.319015|8.014808|14.430702|20.111447|97.533100| 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|2.587795|3.144363|6.118505|4.268458|8.444110|4.248232|0.095376|4.384121|6.246996|0.147717|8.013669|9.339013|4.659697|3.898877|7.680100|7.231827|9.558865|6.744042|14.365483|20.030145|20.099687|97.533100| |2.379458|2.740935|5.856623|3.993726|6.704068|5.205388|0.121867|6.299968|8.168237|0.230481|13.717302|11.122216|6.332166|4.380295|9.405116|8.004533|8.774215|11.996945|8.152924|15.755197|15.918830|12.172031|73.516695| |3.526784|4.263331|8.844555|5.809295|9.609223|5.771237|0.124436|7.432839|12.468444|0.252081|7.279405|7.648876|4.862257|3.698836|6.959856|7.476110|8.193585|7.149331|6.379481|13.417287|10.016623|15.300411|9.188802|36.858105| |4.360549|5.607691|11.230112|7.143195|11.905177|5.932107|0.128873|6.549162|7.891589|0.167068|5.587677|6.886267|4.686464|3.764644|6.883300|7.876809|8.532533|6.664858|4.984050|10.122024|8.511420|12.910247|7.358932|16.037659|73.516695| |2.964542|3.409381|6.663061|4.157203|7.170377|4.170697|0.096037|5.225531|8.089513|0.222244|5.894361|6.058409|3.780494|3.025383|5.940996|6.138526|6.802856|5.886636|6.178460|15.451136|9.772912|14.723027|8.244494|14.471967|15.356590|73.516695| |2.916087|3.293747|6.021022|3.602000|6.427146|3.395494|0.080786|3.926079|5.151865|0.139442|4.223531|4.808500|3.088304|2.618220|5.175035|5.428245|6.041070|4.820005|4.628090|11.332664|8.022559|12.040873|6.175644|8.104792|12.774711|23.717232|36.858105| |2.384210|2.612346|4.766217|2.831291|5.059050|2.759246|0.067418|3.179553|4.058274|0.117516|3.561691|4.046358|2.599403|2.242678|4.562547|4.648773|5.158807|4.198834|4.071750|10.832875|7.422506|10.010492|5.548053|5.281732|8.210953|14.298526|12.588219|36.858105| |4.063639|4.377489|10.572589|5.740991|7.766420|7.125530|0.185307|12.325072|7.373264|0.188449|4.825340|5.843661|4.823590|3.618225|6.928968|8.051709|7.176132|8.177734|3.680345|7.909539|6.842807|7.836437|7.822635|6.253671|10.594062|8.557575|3.838584|3.130135|36.858105| |3.538960|3.676508|7.935957|4.316127|6.362131|4.873823|0.125132|7.474939|6.591431|0.196874|4.322177|4.952013|3.772684|2.951023|5.826587|6.457100|6.070789|6.477456|3.545965|8.113158|6.530856|7.551889|7.183766|6.250629|9.927914|9.634504|4.316927|3.583616|13.641854|36.858105| |3.370079|3.281042|6.690997|3.474958|5.261168|3.739716|0.100805|4.957946|4.464659|0.132808|3.291891|3.924536|3.006220|2.476849|4.980367|5.539036|5.150872|5.247204|2.842148|6.585920|5.418509|6.157677|5.615127|4.479784|7.585627|7.446853|3.671798|3.197592|7.798406|13.764633|36.858105| |3.612028|3.328976|6.751185|3.346386|5.014867|3.554347|0.100659|4.358919|3.686349|0.104831|2.864644|3.571172|2.829407|2.396537|4.829950|5.517745|4.946307|4.984798|2.467655|5.584447|4.820499|5.395869|4.911516|3.653074|6.506315|5.923789|3.015817|2.642902|6.729109|7.961957|13.797716|36.858105| |4.194387|3.828127|8.178579|3.891485|5.613893|4.195574|0.125125|4.926081|3.805934|0.103509|2.992424|3.857399|3.194401|2.709336|5.392971|6.406435|5.479521|5.637961|2.506848|5.508279|4.931603|5.486275|5.093899|3.652904|6.684040|5.644083|2.837856|2.444075|7.839857|6.970646|8.019542|13.799691|36.858105| |4.524710|4.494315|10.811560|5.193161|7.009108|6.018599|0.183657|7.330845|4.879124|0.126403|3.700293|4.815055|4.159540|3.365946|6.513903|7.954295|6.625342|7.246119|2.949988|6.311933|5.724879|6.403248|6.173120|4.437277|8.116734|6.435704|3.106047|2.604503|13.611601|8.040892|6.899864|7.905763|13.746517|36.858105| |4.686053|4.714797|11.900670|5.593586|7.391155|6.565700|0.239987|6.353337|4.232069|0.106312|3.489332|4.852154|4.486878|3.789996|7.264724|9.534838|7.225244|7.884567|2.773695|5.778258|5.528519|6.051972|5.835209|3.798300|7.114472|5.506824|2.703429|2.288622|7.852123|5.216918|4.617269|5.262534|8.154920|13.924688|73.516695| |17.558635|8.907848|10.199725|4.275137|7.109636|3.358065|0.092649|3.076604|2.783242|0.069480|2.432719|3.444218|2.734919|2.656112|5.066631|6.530909|5.990757|4.273352|2.223258|4.666923|4.466205|5.404233|3.801721|3.129124|6.799936|4.826899|2.752646|2.281592|3.355218|3.045127|2.954523|3.132350|3.484395|3.631195|6.587217|0.500000| |17.557188|8.833224|12.793001|4.859199|7.448356|3.934568|0.115525|3.480616|2.941995|0.073113|2.562590|3.681196|3.077746|2.986717|5.658145|7.684373|6.449626|4.881441|2.256892|4.697507|4.556425|5.332268|4.063765|3.120636|6.573356|4.698993|2.556793|2.137618|3.856756|3.291067|3.169246|3.509798|4.245079|4.540386|9.013283|0.301280|0.500000| |17.577519|8.855855|12.899595|4.930483|7.468539|4.013830|0.111138|3.873792|3.358019|0.083921|2.774078|3.812466|3.067811|2.818408|5.346959|6.847955|6.135054|4.841352|2.460359|5.215592|4.836394|5.857452|4.341662|3.773491|8.238315|5.672788|3.137555|2.551888|4.618515|4.125373|4.036314|4.401131|5.058292|5.222765|8.860194|0.300691|0.300317|0.500000| |8.804764|17.629408|16.515700|7.196896|12.922608|4.687465|0.125556|3.749016|3.345639|0.079318|3.044444|4.630042|3.796233|3.883669|6.927892|9.879462|9.038345|5.523238|2.719549|5.430849|5.481875|6.727501|4.582314|3.667651|8.185835|5.341817|2.916280|2.368699|3.653331|3.098241|2.786544|2.833408|3.240050|3.757320|7.296186|0.210966|0.211316|0.172975|0.500000| |8.807572|17.662285|16.579033|7.372713|12.948564|4.795671|0.119418|4.231071|3.980135|0.093315|3.405091|4.880985|3.762326|3.523302|6.364082|8.244808|8.208798|5.446686|3.089676|6.262255|5.975412|7.863497|4.975553|4.858008|12.286966|6.900342|3.874710|2.968955|4.257594|3.746396|3.310598|3.234391|3.549311|4.098823|7.185445|0.211577|0.172790|0.211117|0.301520|0.500000| |3.121178|3.541901|8.430057|5.494417|7.832784|9.111892|0.225893|17.617489|9.056068|0.225412|7.044325|8.367064|7.394279|4.700607|9.226671|9.672343|8.636664|14.765644|4.542705|9.264241|8.623819|8.801404|12.786441|5.548318|8.586489|7.777492|3.360416|2.858388|9.091979|6.345934|4.522224|4.058917|4.570665|6.454138|10.503978|0.074270|0.084784|0.091047|0.088738|0.095575|0.500000| |2.962125|3.786909|7.968146|6.464270|13.546834|6.761170|0.140756|5.563288|6.476946|0.137057|9.353894|25.879366|9.461364|7.531876|12.863050|11.883211|19.019167|10.616632|7.688842|11.455759|15.120772|18.161660|10.638115|5.724852|9.734975|8.030137|3.721021|3.069749|3.941979|3.401207|2.741189|2.505378|2.693503|3.309329|5.935249|0.074115|0.077290|0.080079|0.103352|0.109907|0.137618|0.500000| |2.443004|2.834402|6.217976|4.316015|7.173126|6.014557|0.160514|5.224526|4.695818|0.116668|5.933778|10.301974|9.884672|7.654842|20.074818|12.961038|12.133425|35.719281|4.304092|8.023723|9.804593|8.258643|11.680105|3.554926|5.869211|5.389845|2.517930|2.235262|3.781788|3.146768|2.608891|2.476267|2.747251|3.394508|6.487747|0.060450|0.067896|0.067043|0.077422|0.075941|0.170888|0.156730|0.500000| 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|3.145912|3.357424|7.041607|4.033871|6.197878|4.526038|0.111772|6.936827|7.674799|0.262481|4.815327|5.175414|3.721483|2.889824|5.754946|6.146757|6.042693|6.341616|4.056041|9.704726|7.247315|8.490951|7.968949|7.415567|10.445380|12.508255|5.154415|4.298201|8.867252|17.784445|9.093393|5.704881|5.009372|5.675507|7.433875|0.077027|0.080516|0.099261|0.080024|0.097924|0.166584|0.098674|0.087173|0.101809|0.117278|0.149192|0.099361|0.130914|0.107941|0.500000| |2.951236|2.874148|5.657092|2.993110|4.677206|3.169520|0.084663|4.074471|3.948841|0.120948|3.010389|3.555228|2.654054|2.220581|4.520990|4.922058|4.683432|4.640300|2.695308|6.413814|5.166762|5.851553|5.186381|4.072697|6.789262|7.244076|3.689139|3.349026|5.597552|8.947033|17.719912|8.903862|5.671948|4.966468|6.511797|0.073925|0.076741|0.096686|0.068890|0.081991|0.105358|0.069466|0.065302|0.070810|0.086973|0.115278|0.083696|0.105041|0.082352|0.221277|0.500000| 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