Version2.2 2021-02-09T15:09:14Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 25-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1cc(c(cc1OC)C(=O)Nc2ccc(cc2)S(=O)(=O)C(F)F)[N+](=O)[O-] C28248163 RHF 6-31G(d) (6D,7F) CCOc1cc(c(cc1OC)C(=O)Nc2ccc(cc2)S(=O)(=O)C(F)F)[N+](=O)[O-] C01[X(C17H16F2N2O7S1)] 129 C1 471 CCOc1cc([N+](=O)[O-])c(cc1OC)C(=O)Nc1ccc(cc1)S(=O)(=O)C(F)F CCOc1cc([N+](=O)[O-])c(cc1OC)C(=O)Nc1ccc(cc1)S(=O)(=O)C(F)F CCOc1cc(c(cc1OC)C(=O)Nc2ccc(cc2)[S](=O)(=O)C(F)F)[N+]([O-])=O InChIKey=CBMOMWZKLXLCTF-UHFFFAOYSA-N InChI=1S/C17H16F2N2O7S/c1-3-28-15-9-13(21(23)24)12(8-14(15)27-2)16(22)20-10-4-6-11(7-5-10)29(25,26)17(18)19/h4-9,17H,3H2,1-2H3,(H,20,22) InChI=1/C17H16F2N2O7S/c1-3-28-15-9-13(21(23)24)12(8-14(15)27-2)16(22)20-10-4-6-11(7-5-10)29(25,26)17(18)19/h4-9,17H,3H2,1-2H3,(H,20,22)/f/h20H CCOc1cc(c(cc1OC)C(=O)Nc2ccc(cc2)S(=O)(=O)C(F)F)[N+](=O)[O-] C01[X(C17H16F2N2O7S1)] 129 C01 471 CCOc1cc([N+](=O)[O-])c(cc1OC)C(=O)Nc1ccc(cc1)S(=O)(=O)C(F)F CCO[C]1[CH][C]([C]([CH][C]1OC)C(=O)N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)C(F)F)[N]([O])[O] CCO[C]1[CH][C]([C]([CH][C]1OC)C(=O)N[C]2[CH][CH][C]([CH][CH]2)[S](=O)(=O)C(F)F)N([O])[O] InChIKey=CBMOMWZKLXLCTF-UHFFFAOYSA-N InChI=1S/C17H16F2N2O7S/c1-3-28-15-9-13(21(23)24)12(8-14(15)27-2)16(22)20-10-4-6-11(7-5-10)29(25,26)17(18)19/h4-9,17H,3H2,1-2H3,(H,20,22) InChI=1/C17H16F2N2O7S/c1-3-28-15-9-13(21(23)24)12(8-14(15)27-2)16(22)20-10-4-6-11(7-5-10)29(25,26)17(18)19/h4-9,17H,3H2,1-2H3,(H,20,22)/f/h20H 2919.8045140311 -1882.1785988 1-A 20626.2947 111 360 471 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.19454 -26.34620 -26.34588 -20.62468 -20.61537 -20.61389 -20.61353 -20.56328 -20.56298 -20.56277 -15.87036 -15.63025 -11.44363 -11.39393 -11.34690 -11.33638 -11.32254 -11.32029 -11.30832 -11.30615 -11.29975 -11.27698 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2356.49 2365.81 2377.18 2383.91 2411.27 2412.26 2448.89 2474.37 2538.59 2569.26 2580.11 2591.56 2682.10 2863.68 4616.15 4630.55 4634.13 4676.57 4729.31 4731.28 4750.47 4816.09 4821.18 4841.88 4909.71 4915.65 4915.69 4986.11 4997.78 5572.64 0.354739 0.380849 0.381793 0.292672 -1881.823860 -1881.797750 -1881.796806 -1881.885927 2.989133D-04 MUNgauss RevisionA2.1 retrievium 09-Feb-2021 DUDE CCOc1cc(c(cc1OC)C(=O)Nc2ccc(cc2)S(=O)(=O)C(F)F)[N+](=O)[O-] C28248163 RHF 6-31G(d) (6D,10F) C1 430.064629 |X|Y|Z| 45.178331 27.287871 133.568227 54.810992 14 6 7 13 1 |36.858105| |12.581208|36.858105| |8.077663|13.502550|73.516695| |5.246082|8.002305|25.342651|36.858105| |4.414038|6.721669|14.099685|13.906607|36.858105| |3.340469|4.503267|9.262375|7.940769|13.632639|36.858105| |2.967813|3.768050|8.174399|6.780326|7.869021|13.866323|36.858105| |3.199240|3.975397|9.416546|7.891841|6.900815|8.030644|13.637553|36.858105| |4.080980|5.223832|14.525149|13.458989|7.935332|6.901054|7.862632|13.824339|36.858105| 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|1.291702|1.411300|2.728589|1.705168|1.744107|1.968955|2.224119|2.143278|1.866721|3.139122|1.871141|2.648664|4.820014|4.049402|3.699740|3.823929|4.699073|6.169867|5.697144|4.296387|52.625966|11.667996|9.116686|14.345503|19.873740|97.533100| |2.880214|3.735133|7.002527|5.145694|7.825027|13.108380|7.742692|5.119381|4.521778|6.113400|2.962959|6.298351|9.233944|7.244711|4.072426|3.506068|2.860713|2.651799|2.869352|3.521346|15.297429|3.647918|3.643788|1.925352|4.386188|4.390480|53.358707| |2.999500|3.917289|6.858889|4.724158|7.151473|8.385833|5.419458|4.103974|3.917078|5.510838|2.649498|4.526803|7.081477|5.463666|3.281795|2.943357|2.484803|2.317334|2.469602|2.918004|13.750845|3.302735|3.315647|1.736371|3.949029|3.937513|21.747496|73.516695| |2.453874|3.046681|5.760804|4.088261|5.436572|8.399453|7.009219|4.636167|3.883872|5.439511|2.750364|7.241593|10.590990|8.739660|4.992933|4.160434|3.338649|3.099304|3.396941|4.272350|17.419677|4.152277|4.118483|2.138684|4.832417|4.862137|21.690281|16.025294|73.516695| |17.559546|8.889503|10.248698|4.248164|3.854486|3.005615|2.646430|2.772771|3.380248|5.976498|2.726623|2.188708|3.629068|2.762952|1.768263|1.675619|1.495103|1.409854|1.462372|1.630266|8.881310|2.130126|2.164203|1.200621|2.784386|2.745471|3.664786|5.101303|4.102555|0.500000| |17.583950|8.868413|12.948405|4.898563|4.035368|3.143072|2.863305|3.142458|4.015190|7.522005|3.336368|2.339578|3.916505|2.897596|1.841619|1.720957|1.531354|1.453696|1.522650|1.709085|9.120033|2.191185|2.201158|1.242938|2.880471|2.868809|3.674078|4.934060|4.136189|0.300393|0.500000| |17.582689|8.867165|12.950862|4.888323|4.033274|3.139716|2.857236|3.131424|3.998240|7.477063|3.309756|2.330392|3.810338|2.967763|1.883442|1.791099|1.587160|1.485365|1.535241|1.717777|9.308610|2.213991|2.265833|1.270046|2.971177|2.908400|3.673022|4.914541|4.148489|0.300395|0.300923|0.500000| |8.840340|17.551899|16.526055|7.134577|6.819979|4.615909|3.755984|3.822529|4.786989|7.570815|3.257739|2.920591|4.806570|3.524988|2.181276|2.007985|1.756314|1.659420|1.751371|2.001107|10.243065|2.463147|2.469108|1.367190|3.150895|3.144588|5.366684|7.586127|5.635140|0.212462|0.212144|0.173351|0.500000| |8.842576|17.548379|16.522495|7.099629|6.807802|4.604248|3.741379|3.801573|4.756525|7.522386|3.232049|2.902214|4.613354|3.653009|2.251458|2.121751|1.841846|1.706844|1.770414|2.014839|10.511610|2.495478|2.561295|1.403400|3.270474|3.196636|5.362788|7.515552|5.665765|0.212574|0.173382|0.212127|0.300741|0.500000| |4.680793|7.431045|12.532554|8.936258|17.832631|8.968681|5.654628|4.976358|5.629206|7.605007|3.327448|4.051295|6.284703|4.822007|2.841879|2.578928|2.183837|2.028877|2.147166|2.519430|12.189138|2.905762|2.936957|1.593352|3.675613|3.642976|9.992493|14.598039|8.963091|0.118100|0.115020|0.115119|0.226283|0.227027|0.500000| |2.803630|3.320707|7.597965|5.620274|4.971368|5.708614|8.963811|17.777407|8.952392|12.643006|7.531221|7.343768|11.144175|8.018508|4.382207|3.602734|2.935028|2.770270|3.074143|3.869817|15.841258|3.705664|3.627699|2.177578|5.101070|5.219827|5.660946|6.062139|7.105637|0.068188|0.077588|0.077235|0.088748|0.088197|0.108009|0.500000| |3.202394|3.347860|7.796408|4.418432|3.425378|3.204000|3.618979|4.919289|5.908754|17.011338|17.666632|3.092018|5.189835|3.856786|2.439037|2.231793|1.963584|1.870987|1.985089|2.264020|11.511326|2.721384|2.706324|1.636705|3.861701|3.886379|3.506363|4.188653|4.258693|0.075251|0.093784|0.092940|0.084944|0.084294|0.082146|0.146851|0.500000| |2.938036|3.245526|7.543867|4.762101|3.812974|3.774016|4.587070|6.743619|7.065576|16.432083|17.577697|3.946234|6.798397|4.655515|2.883406|2.530044|2.198570|2.123203|2.315189|2.713323|12.820194|3.049520|2.962879|1.810126|4.223665|4.360868|4.031665|4.673544|4.948992|0.070177|0.085558|0.081681|0.085888|0.081945|0.088464|0.225747|0.299793|0.500000| |2.916933|3.219300|7.492783|4.726515|3.786224|3.753266|4.571908|6.730240|7.025383|16.427672|17.572131|3.921730|6.315868|4.994237|3.071109|2.785671|2.386492|2.237543|2.373476|2.765214|13.423661|3.124609|3.138606|1.909570|4.560381|4.538700|4.011999|4.629904|4.955835|0.069672|0.081763|0.084326|0.081918|0.084475|0.087838|0.226102|0.299924|0.298448|0.500000| |2.327672|2.786438|5.644051|4.005743|4.468379|6.058696|7.740775|5.875415|4.407978|6.310550|3.379955|9.505276|10.905721|26.061863|9.383354|7.707414|4.955276|4.109360|4.305276|5.756227|21.307207|4.740187|4.995721|2.704389|6.427756|6.133241|7.584597|7.516035|11.393162|0.059341|0.061459|0.064336|0.075242|0.080705|0.105780|0.154859|0.079460|0.092369|0.103593|0.500000| |1.878150|2.154758|4.208973|2.771492|2.984496|3.592801|4.063706|3.563349|2.974837|4.636213|2.580700|4.840463|7.096042|10.059032|8.877803|17.712384|8.975273|5.669448|4.959678|5.621872|27.967123|5.719682|6.861126|3.435483|8.558809|7.318320|4.906430|5.416869|7.397729|0.048797|0.049690|0.052565|0.058060|0.062794|0.075409|0.099928|0.063449|0.070353|0.079707|0.236891|0.500000| |1.513666|1.690147|3.238386|2.058292|2.180373|2.520173|2.773024|2.529591|2.190940|3.549676|2.020777|3.282912|5.371888|5.751720|5.630138|8.939949|17.757054|8.900312|5.633269|4.929774|47.398870|8.128072|13.103597|5.224484|13.457345|9.739974|3.519495|4.073910|5.254183|0.039825|0.040491|0.042301|0.046011|0.048718|0.056552|0.072501|0.051046|0.055992|0.061385|0.117044|0.216033|0.500000| |1.464897|1.637931|3.164369|2.030478|2.146828|2.534824|2.892150|2.621417|2.203894|3.564804|2.070398|3.752613|7.234917|5.659554|5.654664|4.963005|5.636366|8.923779|17.753295|8.951361|47.429792|13.038844|8.127477|5.242812|9.777759|13.525115|3.533192|4.034914|5.379997|0.038422|0.040110|0.040100|0.045790|0.045771|0.055088|0.077406|0.051899|0.060562|0.060851|0.098323|0.107689|0.124085|0.500000| |1.786763|2.048752|4.048210|2.702905|2.898018|3.631609|4.461956|3.830089|3.005107|4.667155|2.684836|6.890960|15.181662|9.537050|8.892924|5.627247|4.936182|5.651873|8.944921|17.841262|27.913263|6.839221|5.710240|3.434608|7.320516|8.561145|4.938424|5.322395|7.749723|0.046270|0.048980|0.048492|0.057602|0.056805|0.071996|0.113951|0.065078|0.080096|0.078479|0.143427|0.123787|0.107294|0.215858|0.500000| |1.181970|1.283761|2.449854|1.514110|1.556800|1.736014|1.909308|1.830250|1.627123|2.743081|1.612489|2.209310|3.944377|3.386180|3.015806|3.298434|4.197838|5.066743|4.199718|3.293147|56.810599|11.889021|11.888045|17.671848|21.620836|21.623343|2.376864|2.829688|3.422031|0.031243|0.032258|0.032934|0.035272|0.036159|0.040682|0.053904|0.041777|0.045779|0.048061|0.065366|0.081163|0.118946|0.119175|0.081127|0.500000| 1879.413334 -10273.940566 3802.983319 -210.439440 -4801.983353 2919.804724 -1882.178629 2.001471 3D16800000000014 449F077C12ACEAA4 4421E406F602D5B4 4121320000000000 37BA22391F5F0C00 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