Version2.4 2021-04-30T22:20:06Z 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 CCC(CC)C(=O)Nc1cc(c(cc1C(=O)[O-])F)F C61563507 RHF 6-31G(d) (6D,7F) CCC(CC)C(=O)Nc1cc(c(cc1C(=O)[O-])F)F C01[X(C13H14F2N1O3)] 93 C1 313 CCC(C(=O)Nc1cc(F)c(cc1C(=O)[O-])F)CC CCC(C(=O)Nc1cc(F)c(cc1C(=O)[O-])F)CC CCC(CC)C(=O)Nc1cc(F)c(F)cc1C([O-])=O InChIKey=PEAAZDHLGUVASK-UHFFFAOYSA-M InChI=1S/C13H15F2NO3/c1-3-7(4-2)12(17)16-11-6-10(15)9(14)5-8(11)13(18)19/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19)/p-1 InChI=1/C13H15F2NO3/c1-3-7(4-2)12(17)16-11-6-10(15)9(14)5-8(11)13(18)19/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19)/p-1/fC13H14F2NO3/h16H/q-1 CCC(CC)C(=O)Nc1cc(c(cc1C(=O)[O-])F)F C01[X(C13H14F2N1O3)] 93 C01 313 CCC(C(=O)Nc1cc(F)c(cc1C(=O)[O-])F)CC CCC(C(=O)N[C]1[CH][C]([C]([CH][C]1[C]([O])=O)F)F)CC CCC(CC)C(=O)N[C]1[CH][C](F)[C](F)[CH][C]1C([O])=O InChIKey=GZEQWCSMUMKIKW-UHFFFAOYSA-N InChI=1S/C13H14F2NO3/c1-3-7(4-2)12(17)16-11-6-10(15)9(14)5-8(11)13(18)19/h5-7H,3-4H2,1-2H3,(H,16,17) InChI=1/C13H14F2NO3/c1-3-7(4-2)12(17)16-11-6-10(15)9(14)5-8(11)13(18)19/h5-7H,3-4H2,1-2H3,(H,16,17)/f/h16H 1445.7892986724 -978.4334208 1-A 6331.6708 71 242 313 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.20699 -26.19933 -20.41509 -20.33684 -20.32992 -15.46484 -11.23643 -11.21311 -11.19962 -11.18124 -11.17116 -11.13709 -11.13603 -11.13510 -11.13226 -11.12506 -11.11703 -11.11632 -11.10717 -1.52646 -1.50903 -1.27937 -1.22573 -1.13873 -1.11608 -1.04110 -1.00534 -0.93444 -0.91305 -0.90635 -0.85294 -0.77095 -0.75630 -0.74953 -0.70922 -0.67357 -0.64884 -0.63028 -0.61281 -0.59746 -0.58440 -0.57668 -0.56930 -0.55496 -0.53293 -0.52797 -0.51851 -0.50674 -0.49268 -0.48276 -0.47105 -0.46983 -0.46267 -0.45728 -0.44155 -0.42879 -0.42544 -0.41540 -0.41085 -0.40735 -0.39507 -0.38032 -0.37503 -0.36186 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89.33 113.35 147.01 154.16 175.03 252.48 263.37 313.52 338.36 348.94 389.19 419.79 440.29 448.65 465.50 533.15 542.46 583.12 651.77 660.01 703.04 743.11 864.39 914.14 998.85 1030.94 1074.14 1087.38 1161.15 1200.01 1201.94 1240.22 1274.41 1283.10 1334.08 1393.91 1409.64 1436.29 1452.39 1511.57 1527.44 1593.23 1607.23 1637.78 1649.85 1759.15 1763.02 1791.18 1815.63 1866.80 1890.43 1934.26 1970.19 2008.06 2056.56 2087.77 2113.28 2151.87 2164.26 2202.49 2237.24 2251.17 2259.17 2290.04 2350.32 2358.72 2365.92 2368.75 2373.95 2378.27 2381.31 2515.40 2617.78 2626.03 2747.70 2770.73 4596.49 4599.10 4612.56 4621.70 4629.23 4660.63 4669.99 4679.81 4690.51 4705.45 4719.83 4938.20 4983.69 5037.05 0.274590 0.292153 0.293097 0.226646 -978.158830 -978.141268 -978.140324 -978.206775 2.228777D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CCC(CC)C(=O)Nc1cc(c(cc1C(=O)[O-])F)F C61563507 RHF 6-31G(d) (6D,10F) C1 270.094175 |X|Y|Z| 37.255688 22.443120 66.632693 38.193348 6 6 6 |36.858105| |12.453860|36.858105| |7.377577|12.359476|36.858105| |5.994379|7.426769|12.410651|36.858105| |4.178590|4.838083|7.432666|12.452787|36.858105| |4.912353|7.681939|12.458500|7.588305|6.257542|36.858105| |4.248976|6.321407|8.009188|6.578144|5.531759|15.739240|73.516695| |4.123887|5.697041|7.903630|5.367052|5.088018|14.190521|14.888662|53.358707| |3.210253|4.143242|5.037179|3.945838|3.937090|7.667322|11.477323|18.500634|36.858105| |2.849191|3.649264|4.223603|3.549061|3.536690|6.333906|11.707321|10.591019|13.661465|36.858105| |2.380587|2.910995|3.246275|2.834224|2.870636|4.351958|8.020177|7.030071|7.974525|13.858884|36.858105| |2.210993|2.628075|2.913842|2.539618|2.599714|3.696505|6.437409|6.218240|6.879838|7.954269|13.869394|36.858105| |2.364089|2.791817|3.139304|2.670535|2.743562|3.908868|6.396210|7.075049|7.941206|6.886428|8.022899|13.874162|36.858105| |2.825579|3.424714|4.000967|3.242594|3.308129|5.153069|7.823421|10.798191|13.538204|7.841666|6.864990|7.912997|13.723548|36.858105| |2.897415|3.354644|3.896248|3.148323|3.219700|4.469761|6.530139|8.811035|7.255695|4.896892|4.403812|5.017538|7.594287|12.261609|36.858105| |2.484815|2.784476|3.127321|2.631823|2.709402|3.477910|5.316718|6.247952|5.206637|3.987515|3.869588|4.672225|7.043548|8.108593|15.599958|73.516695| |3.436240|3.954756|4.735652|3.673826|3.702560|5.076788|6.986469|9.969270|6.539416|4.426795|3.771172|3.980903|5.279296|7.988456|15.305221|15.258091|73.516695| |1.918612|2.226860|2.420081|2.161999|2.217667|2.944236|5.210667|4.707250|4.638054|5.281718|8.136295|14.232303|8.073023|5.244409|3.915535|6.934158|5.685076|97.533100| |2.148396|2.588289|2.817743|2.546856|2.571134|3.640112|7.063218|5.415875|5.280603|8.140444|14.278521|8.155790|5.309946|4.636084|3.366165|5.445325|5.317683|15.984684|97.533100| |17.532314|8.806057|5.423333|4.570440|3.401348|4.112125|6.606234|4.847583|2.897157|2.623752|2.232532|2.081228|2.207204|2.586147|2.638614|4.094735|5.426379|4.108112|4.584973|0.500000| |17.556674|8.716909|6.556375|6.480190|4.414556|4.416605|7.058188|4.975141|2.899204|2.624262|2.211719|2.048138|2.168355|2.555404|2.603519|4.015757|5.414370|4.033496|4.548083|0.302438|0.500000| |17.536196|8.773681|6.759624|5.392399|4.063222|4.579276|6.786233|5.597136|3.199527|2.763241|2.330493|2.207374|2.407272|2.902745|3.097009|4.725626|6.733819|4.310380|4.680114|0.301733|0.301423|0.500000| |8.821072|17.546131|8.849425|6.883356|4.522235|6.967222|12.065535|6.763924|3.840802|3.590498|2.877548|2.542998|2.625127|3.129374|2.962614|4.448218|5.959374|4.892226|5.902748|0.210675|0.210480|0.172626|0.500000| |8.914970|17.528831|8.876493|5.475114|4.050614|7.319579|10.549437|8.306134|4.520341|3.900136|3.112144|2.832225|3.040121|3.766227|3.686725|5.395720|7.688836|5.357657|6.136340|0.217152|0.173112|0.210410|0.303967|0.500000| |6.904017|8.878678|17.533930|8.871188|6.869793|8.882848|10.465215|10.605974|4.973967|3.943089|3.111927|2.895674|3.230852|4.212114|4.412444|6.197583|10.308167|5.415910|5.986914|0.141588|0.166702|0.207099|0.174288|0.211688|0.500000| |6.780857|6.888682|8.859951|17.536984|8.894780|5.525710|8.684441|5.878920|3.310746|2.982849|2.459310|2.247714|2.375469|2.838775|2.842926|4.310525|5.933898|4.374595|5.021379|0.138939|0.232376|0.170234|0.173554|0.140042|0.212458|0.500000| |5.361258|6.823313|8.885430|17.560616|8.852914|6.987567|12.836264|6.523053|3.715848|3.528795|2.826012|2.479860|2.540315|3.010077|2.833174|4.268426|5.673375|4.785545|5.849757|0.120673|0.163356|0.126998|0.207192|0.141957|0.174377|0.302846|0.500000| |3.674612|4.030251|5.441498|8.789231|17.527643|4.721233|7.968208|5.394245|3.255901|3.028305|2.537382|2.309503|2.403525|2.807706|2.739062|4.210786|5.474253|4.522824|5.237155|0.085292|0.111825|0.098543|0.108541|0.094573|0.140858|0.215349|0.211484|0.500000| 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