Version2.4 2021-05-28T12:39:07Z 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 c1ccc(cc1)[C@@H](C(=O)Nc2ccc(cc2Br)[N+](=O)[O-])OC(=O)CNC(=O)c3ccccc3 C12599607 RHF 6-31G(d) (6D,7F) c1ccc(cc1)[C@@H](C(=O)Nc2ccc(cc2Br)[N+](=O)[O-])OC(=O)CNC(=O)c3ccccc3 C01[X(C23H18Br1N3O6)] 147 C1 546 O=C(O[C@H](C(=O)Nc1ccc(cc1Br)[N+](=O)[O-])c1ccccc1)CNC(=O)c1ccccc1 O=C(O[C@H](C(=O)Nc1ccc(cc1Br)[N+](=O)[O-])c1ccccc1)CNC(=O)c1ccccc1 [O-][N+](=O)c1ccc(NC(=O)[C@@H](OC(=O)CNC(=O)c2ccccc2)c3ccccc3)c(Br)c1 InChIKey=ZYDRJRRWRYRYLG-NRFANRHFSA-N InChI=1S/C23H18BrN3O6/c24-18-13-17(27(31)32)11-12-19(18)26-23(30)21(15-7-3-1-4-8-15)33-20(28)14-25-22(29)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,25,29)(H,26,30)/t21-/m0/s1 InChI=1/C23H18BrN3O6/c24-18-13-17(27(31)32)11-12-19(18)26-23(30)21(15-7-3-1-4-8-15)33-20(28)14-25-22(29)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,25,29)(H,26,30)/t21-/m0/s1/f/h25-26H c1ccc(cc1)[C@@H](C(=O)Nc2ccc(cc2Br)[N+](=O)[O-])OC(=O)CNC(=O)c3ccccc3 C01[X(C23H18Br1N3O6)] 147 C01 546 O=C(O[C@H](C(=O)Nc1ccc(cc1Br)[N+](=O)[O-])c1ccccc1)CNC(=O)c1ccccc1 O=C(O[C@H](C(=O)N[C]1[CH][CH][C]([CH][C]1Br)[N]([O])[O])[C]1[CH][CH][CH][CH][CH]1)CNC(=O)[C]1[CH][CH][CH][CH][CH]1 [O]N([O])[C]1[CH][CH][C](NC(=O)[C@@H](OC(=O)CNC(=O)[C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][CH]3)[C](Br)[CH]1 InChIKey=ZYDRJRRWRYRYLG-NRFANRHFSA-N InChI=1S/C23H18BrN3O6/c24-18-13-17(27(31)32)11-12-19(18)26-23(30)21(15-7-3-1-4-8-15)33-20(28)14-25-22(29)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,25,29)(H,26,30)/t21-/m0/s1 InChI=1/C23H18BrN3O6/c24-18-13-17(27(31)32)11-12-19(18)26-23(30)21(15-7-3-1-4-8-15)33-20(28)14-25-22(29)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,25,29)(H,26,30)/t21-/m0/s1/f/h25-26H 3598.7282977830 -4063.8144848 1-A 26525.8842 130 416 546 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3235.4948 3288.8036 3290.5785 3353.5095 3360.0980 3366.6960 3370.7283 3377.5988 3381.1420 3387.6477 3391.1946 3395.9534 3412.4498 3438.4562 3450.5585 3478.3664 3864.4322 3898.2754 11.6711 8.2368 5.1401 6.8138 5.9031 4.0596 6.1863 7.9197 11.2940 7.4559 6.5871 8.3776 7.5790 8.4187 3.4888 9.4375 7.2422 5.2333 8.4778 5.1566 5.8415 4.4055 10.5502 6.7530 8.9650 8.6938 7.6632 7.3331 6.3186 6.7042 5.8771 2.9501 2.9474 5.9239 5.6686 3.3954 1.3111 4.4840 3.9375 2.5957 5.9025 5.3254 1.4574 3.2823 4.1520 6.4041 6.3405 7.3683 6.7623 5.4825 2.9375 4.8151 2.5705 5.4656 1.6999 4.2103 1.8564 6.4585 3.5779 4.1945 5.2658 5.2833 1.2567 1.2469 1.5809 4.3166 9.7621 1.6581 3.6861 1.5197 1.4489 4.4687 6.1042 5.6605 1.3698 1.3649 2.2102 2.3265 2.1627 1.3856 1.3640 1.3631 3.1027 3.7602 1.7550 1.9749 3.4679 2.2341 2.3825 2.2951 2.8240 2.8505 2.1437 2.3256 1.2079 1.1947 2.7427 1.7282 1.7049 1.2048 2.1713 1.8032 2.3593 1.9408 1.7514 1.3386 1.3626 1.4107 3.4535 2.1700 2.1348 2.1485 4.2325 1.0868 3.6959 2.0940 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14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 13330.0582 39870.1594 47733.1411 0.99988 0.01142 0.01039 -0.01153 0.99987 0.01110 -0.01027 -0.01122 0.99988 1 0.00650 0.00217 0.00181 0.13539 0.04527 0.03781 9.61 14.29 25.25 30.72 49.95 52.51 60.91 68.54 82.64 92.27 103.41 127.68 143.76 168.99 187.38 216.58 231.63 253.55 267.72 288.72 319.35 336.10 359.45 405.82 452.31 469.62 476.84 522.94 532.40 567.81 629.25 654.01 656.11 660.39 686.65 718.65 737.47 749.18 812.16 840.48 863.48 881.91 891.70 920.18 928.52 974.07 974.64 1026.51 1042.52 1095.52 1097.09 1111.73 1123.60 1131.88 1156.63 1174.80 1216.88 1239.26 1292.33 1295.19 1319.44 1350.15 1382.84 1385.60 1412.44 1418.05 1423.22 1504.48 1527.45 1531.52 1548.09 1556.45 1570.09 1573.14 1594.04 1600.04 1618.05 1624.14 1627.75 1633.21 1633.44 1639.50 1640.11 1682.33 1705.34 1707.86 1740.48 1765.37 1776.92 1793.36 1807.58 1851.45 1860.44 1871.27 1877.28 1877.97 1910.07 1930.63 1934.67 1957.37 1976.70 2003.60 2045.28 2052.33 2087.60 2119.38 2160.15 2206.47 2236.64 2253.57 2319.84 2336.73 2339.21 2355.38 2378.31 2399.01 2405.90 2465.19 2481.80 2564.62 2569.73 2573.12 2576.21 2605.76 2607.71 2681.60 2787.04 2869.46 2894.27 4655.16 4731.85 4734.41 4824.95 4834.43 4843.92 4849.73 4859.61 4864.71 4874.07 4879.17 4886.02 4909.75 4947.17 4964.58 5004.59 5560.06 5608.75 0.411449 0.439102 0.440046 0.344390 -4063.403036 -4063.375383 -4063.374438 -4063.470095 3.208352D-04 MUNgauss RevisionA2.1 retrievium 28-May-2021 DUDE c1ccc(cc1)[C@@H](C(=O)Nc2ccc(cc2Br)[N+](=O)[O-])OC(=O)CNC(=O)c3ccccc3 C12599607 RHF 6-31G(d) (6D,10F) C1 511.037897 |X|Y|Z| 138.660604 75.840680 39.343189 74.514642 26 6 7 8 23 2 1 |36.858105| |13.780048|36.858105| |7.943465|13.724802|36.858105| |6.859211|7.917348|13.748593|36.858105| |7.932938|6.869228|7.937899|13.687082|36.858105| |13.716987|7.940155|6.883056|7.928280|13.788458|36.858105| |4.439698|5.020540|7.573673|12.585891|7.563066|5.026599|36.858105| |3.988849|4.784922|7.339567|8.884783|5.590070|4.190336|17.622659|0.500000| |3.773139|4.031478|5.334787|7.564396|6.165649|4.361136|12.399643|0.246797|36.858105| |3.315319|3.378724|4.171001|5.700478|5.402629|3.945278|7.969001|0.169158|15.983255|73.516695| |3.622803|3.985128|5.142209|6.218695|5.049762|3.944025|7.877721|0.203777|13.940783|14.885953|53.358707| |3.047786|3.244086|3.855851|4.383141|3.927604|3.287265|5.043098|0.133908|7.662283|11.558982|18.638448|36.858105| |2.677628|2.749723|3.167905|3.672022|3.502534|2.960737|4.221751|0.108770|6.336614|11.784468|10.589618|13.639351|36.858105| |2.316446|2.360517|2.631608|2.935038|2.849946|2.514387|3.240916|0.085596|4.346955|8.060556|7.007326|7.900286|13.817017|36.858105| |2.225838|2.294966|2.522573|2.709379|2.596221|2.349851|2.913528|0.079035|3.695991|6.468937|6.224619|6.864615|7.981636|13.791831|36.858105| |2.414979|2.547844|2.815951|2.943624|2.742154|2.492563|3.127654|0.086743|3.885881|6.395030|7.048429|7.857353|6.852795|7.917546|13.800998|36.858105| |2.833589|3.059395|3.506442|3.691044|3.310184|2.926470|3.983714|0.111225|5.126273|7.857694|10.774614|13.600448|7.942673|6.906145|8.030230|13.841461|36.858105| |3.042638|3.476892|3.959679|3.779590|3.236497|2.956384|3.868969|0.114693|4.325487|6.337448|8.414144|6.606129|4.565188|4.088023|4.632401|6.765691|10.015234|2539.412838| |1.931694|1.975061|2.126888|2.252045|2.187506|2.023070|2.385062|0.065012|2.892463|5.140218|4.615792|4.506607|5.127681|7.770882|13.119571|7.805420|5.151317|123.550010|53.358707| |1.807375|1.828022|1.961781|2.098592|2.066813|1.911913|2.229585|0.060238|2.695450|4.928289|4.135226|3.890612|4.678563|7.070359|8.405644|5.436643|4.107891|102.625583|21.727186|73.516695| |1.848912|1.902148|2.027548|2.103548|2.031456|1.905052|2.198574|0.060655|2.590751|4.515836|4.148072|3.891381|4.093467|5.422587|8.399664|7.110290|4.699189|123.159764|21.710804|16.005214|73.516695| |3.865770|4.121236|5.495479|8.033595|6.503669|4.507851|13.528063|0.259474|7.962884|12.786138|7.200040|3.920690|3.584157|2.847561|2.528833|2.626074|3.172210|102.942139|2.894692|3.609215|3.478729|73.516695| |3.059097|3.274710|4.164806|5.287412|4.492309|3.431997|8.152050|0.208668|6.449451|11.302535|6.305707|3.630204|3.420055|2.762235|2.444367|2.506444|2.969042|95.203099|2.824673|3.548921|3.389317|25.543989|36.858105| |2.784469|3.048744|3.884959|4.642849|3.834367|3.027754|7.187687|0.216556|6.316493|10.570228|6.659861|3.866314|3.588819|2.899929|2.584312|2.670152|3.180886|102.047748|2.969985|3.706877|3.567883|15.267716|16.027349|73.516695| |2.700211|2.790841|3.333989|4.066771|3.796248|3.049755|5.213660|0.132914|4.518022|8.581912|4.732136|2.912293|2.858728|2.396347|2.123009|2.136631|2.446597|78.255370|2.513473|3.207837|3.022174|14.496681|12.656608|14.134070|36.858105| |2.269419|2.366154|2.775330|3.214786|2.980812|2.492461|4.021592|0.109446|3.681935|6.946294|4.100914|2.615800|2.596304|2.230363|1.992410|1.994559|2.244692|71.949349|2.390321|3.066417|2.884804|9.487050|7.933114|12.548879|13.262613|53.358707| |2.022888|2.077982|2.366796|2.687636|2.569484|2.213366|3.179060|0.086035|2.969756|5.648002|3.408193|2.233783|2.248081|1.977359|1.777080|1.764912|1.950377|62.635536|2.167054|2.804153|2.625000|7.151636|5.173820|8.360786|7.876089|19.152948|36.858105| |2.033946|2.054649|2.302602|2.622220|2.578040|2.245502|2.998170|0.079405|2.788641|5.339210|3.196295|2.101738|2.123481|1.876588|1.687213|1.671568|1.839855|59.150840|2.066879|2.683034|2.505785|6.781683|4.553929|7.033611|7.022500|11.619148|15.836461|73.516695| |1.767069|1.825283|2.058150|2.280379|2.168176|1.902348|2.664611|0.073842|2.546199|4.790508|3.025453|2.027066|2.048547|1.837057|1.666954|1.651168|1.800453|57.994911|2.056925|2.670745|2.503224|5.644877|3.957349|6.942801|5.051049|10.666461|12.698697|14.311034|36.858105| |1.603213|1.637746|1.815984|1.999552|1.936496|1.725827|2.277951|0.062537|2.209819|4.187318|2.660216|1.812240|1.851558|1.685939|1.533562|1.507681|1.623340|52.122039|1.914531|2.504782|2.333277|4.729548|3.156917|5.483484|3.920205|7.104629|7.708861|12.030124|13.704403|36.858105| |1.448191|1.483748|1.634184|1.774739|1.713829|1.543651|2.003944|0.055592|1.960971|3.682331|2.408492|1.661635|1.698410|1.567479|1.438420|1.413142|1.507423|48.581236|1.812766|2.376281|2.219739|4.046391|2.653812|4.727573|3.114739|5.389325|5.072612|8.084786|7.920614|13.774186|36.858105| |1.419213|1.468662|1.624125|1.746940|1.664349|1.499201|1.984164|0.055920|1.940868|3.598425|2.412498|1.667527|1.692318|1.566082|1.447614|1.429307|1.523878|49.429968|1.825757|2.383618|2.244326|3.944524|2.603412|4.776288|2.942217|5.120534|4.454199|6.787611|6.857724|7.941680|13.738862|36.858105| |1.528081|1.598296|1.789037|1.923113|1.802909|1.609309|2.221523|0.063492|2.153818|3.953448|2.671218|1.827680|1.835885|1.682423|1.556074|1.547804|1.665370|54.294776|1.945461|2.521922|2.391456|4.424865|2.996214|5.640458|3.335211|6.062171|5.008102|7.123905|7.916212|6.874734|7.936377|13.754011|36.858105| |1.714113|1.796315|2.036712|2.220367|2.068747|1.819655|2.615834|0.074541|2.499727|4.604063|3.030286|2.035782|2.035758|1.833073|1.679894|1.675772|1.827128|59.411888|2.074371|2.679099|2.536866|5.371319|3.790054|7.088572|4.393502|8.924058|7.494757|9.402939|13.702993|7.934882|6.875101|7.941197|13.754738|36.858105| |17.720908|8.924939|5.646989|4.945114|5.645762|8.904385|3.550244|0.090748|3.129996|5.014673|4.159195|2.666929|2.382537|2.108307|2.046944|2.210801|2.533671|92.892737|2.457219|3.012976|3.096033|5.672564|2.619126|4.282188|2.368746|2.759705|1.835695|3.299193|1.619750|1.483788|1.348585|1.320825|1.413140|1.571418|0.500000| |8.916766|17.723308|8.915458|5.640397|4.950520|5.643426|4.095967|0.113868|3.399428|5.139966|4.709041|2.909643|2.474380|2.168101|2.144731|2.399766|2.836522|113.944450|2.544314|3.067046|3.240002|6.139771|2.869378|4.853308|2.480643|2.932541|1.911009|3.350320|1.702078|1.533758|1.401085|1.394220|1.516165|1.688914|0.214863|0.500000| |5.652082|8.921845|17.696614|8.906288|5.639486|4.955715|7.015666|0.225909|5.000693|6.893041|6.871500|3.799504|3.072239|2.572725|2.500516|2.833106|3.547649|143.928484|2.874302|3.441865|3.606590|9.086627|4.134728|7.192342|3.252818|3.788290|2.357820|4.014606|2.077249|1.819962|1.648002|1.655516|1.840690|2.090948|0.124258|0.215685|0.500000| |5.641604|4.950474|5.647977|8.905880|17.722844|8.922260|7.027029|0.140956|6.449110|11.248539|6.688177|3.935973|3.694046|2.978310|2.637590|2.708736|3.216300|101.749959|3.027620|3.787292|3.624209|12.171024|4.770219|7.026794|4.158179|4.342772|2.755725|4.964383|2.293627|2.055163|1.803097|1.734360|1.868625|2.154889|0.124116|0.107490|0.124060|0.500000| |8.902928|5.647639|4.957687|5.643123|8.941220|17.723292|4.098397|0.096292|3.760233|6.355799|4.642268|2.964621|2.761842|2.390706|2.225709|2.318960|2.653986|89.197846|2.644781|3.299079|3.247991|6.878863|3.060030|4.802418|2.821494|3.170273|2.106746|3.849082|1.816143|1.667672|1.493361|1.440877|1.532224|1.722842|0.214740|0.124092|0.107579|0.215426|0.500000| |3.900040|4.539610|6.096096|6.670451|5.010516|4.036382|7.763474|0.225901|9.461210|10.872907|26.054174|9.407126|5.766084|4.294322|4.092377|4.899308|7.574015|259.087706|4.263150|4.933663|5.164843|8.887872|4.327084|8.173005|3.258400|3.872176|2.376048|3.965630|2.121844|1.864504|1.696492|1.708899|1.898104|2.144288|0.090638|0.110440|0.175077|0.126963|0.094628|0.500000| |2.686135|2.718755|3.148673|3.787788|3.697967|3.050426|4.483111|0.111340|7.004518|15.498245|9.652318|8.927355|17.847897|8.970122|5.678534|4.951604|5.655918|129.204773|5.670062|7.167663|6.051987|7.059701|3.819471|6.976383|3.217655|3.927019|2.485205|4.180442|2.234531|2.015816|1.829375|1.806014|1.954972|2.189846|0.066089|0.067218|0.083688|0.112973|0.079714|0.144456|0.500000| |2.122297|2.135452|2.353763|2.632523|2.606786|2.319122|2.894764|0.075997|3.772837|7.304243|5.668781|5.631717|8.943486|17.787429|8.946052|5.649150|4.974749|113.115820|9.750244|14.100828|8.813304|4.679268|2.585139|4.779030|2.301967|2.943294|1.942909|3.292772|1.815142|1.682959|1.569113|1.560251|1.661258|1.799758|0.054113|0.054615|0.063645|0.076846|0.062194|0.098226|0.215820|0.500000| |2.262341|2.396948|2.600356|2.645972|2.466781|2.290761|2.757659|0.077504|3.268819|5.367753|5.714408|5.611094|4.948366|5.645472|8.933313|17.805615|8.934999|223.155964|9.786588|8.836071|14.198884|4.162807|2.241395|4.239328|1.932478|2.474667|1.622329|2.737322|1.529012|1.402408|1.322764|1.342347|1.450397|1.558353|0.058281|0.063850|0.073363|0.066969|0.059408|0.115739|0.107618|0.124418|0.500000| |2.681501|2.696475|3.159291|3.936026|3.886290|3.111701|4.878418|0.118502|4.547524|9.289097|4.694471|2.945566|2.977004|2.493008|2.173184|2.153057|2.444080|76.321707|2.575846|3.317080|3.072014|12.950278|9.036674|11.135228|17.549193|12.323894|6.914426|12.246147|4.597193|3.794274|3.011956|2.781552|3.050823|3.876506|0.065601|0.066128|0.083599|0.124357|0.081642|0.087712|0.095461|0.067332|0.053778|0.500000| |2.812644|2.894395|3.406165|4.073883|3.851126|3.157586|4.856931|0.124562|3.986306|7.293379|4.292442|2.642384|2.559225|2.172615|1.953378|1.982329|2.263894|74.125761|2.330032|2.966543|2.825250|13.312735|8.969972|10.869547|17.605022|12.430169|6.965290|12.465147|4.589718|3.678728|2.944444|2.766794|3.095056|3.987213|0.068719|0.071545|0.091589|0.114749|0.081192|0.084141|0.078582|0.057892|0.050280|0.304022|0.500000| |2.197045|2.319112|2.743720|3.144937|2.855749|2.388052|4.035512|0.113404|3.799076|7.094872|4.302130|2.758957|2.733651|2.346076|2.096753|2.101117|2.367343|75.542200|2.507148|3.208143|3.022635|8.978714|7.732824|14.752198|9.145571|26.085193|9.292806|10.881372|7.331485|4.883661|3.910778|3.900286|4.844197|7.241960|0.054517|0.058999|0.077721|0.083992|0.061631|0.082698|0.083924|0.062948|0.053097|0.193279|0.183912|0.500000| |1.613340|1.630999|1.795726|1.988709|1.955952|1.749582|2.238238|0.060574|2.174545|4.158734|2.602783|1.774958|1.823175|1.661081|1.505753|1.475027|1.585735|50.734428|1.882423|2.470726|2.290348|4.680156|3.057602|5.168873|3.880222|6.605173|7.246695|13.521378|8.958249|17.753782|8.894491|5.641268|4.955950|5.657922|0.041576|0.042290|0.049495|0.058143|0.047339|0.050521|0.055423|0.046247|0.038077|0.108308|0.102851|0.120915|0.500000| |1.359449|1.384658|1.511759|1.636646|1.594668|1.448442|1.824846|0.050378|1.795400|3.377598|2.218603|1.542172|1.583247|1.473083|1.354895|1.326542|1.405822|45.267569|1.719125|2.262490|2.108106|3.653468|2.347643|4.152941|2.728386|4.514955|4.137728|6.994055|5.639571|8.930803|17.720707|8.907985|5.644550|4.953351|0.035352|0.036399|0.042181|0.046640|0.039167|0.043421|0.047277|0.041165|0.034590|0.074628|0.072438|0.090248|0.214295|0.500000| |1.317485|1.362971|1.497577|1.598247|1.525330|1.384639|1.798339|0.050809|1.768033|3.264136|2.223989|1.550439|1.574370|1.470907|1.368522|1.350438|1.429646|46.502176|1.738821|2.273616|2.145768|3.522125|2.286093|4.211509|2.528000|4.238628|3.559356|5.604921|4.943888|5.647715|8.909611|17.715103|8.918656|5.647745|0.034219|0.036121|0.042469|0.043978|0.037048|0.043900|0.046354|0.040795|0.035405|0.066906|0.066545|0.089939|0.123998|0.214763|0.500000| 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