Version2.0 2020-07-31T23:16:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1C2=NN=C(C2)C(=O)OCc3ccc(cc3[N+](=O)[O-])C(=O)N)F C64080075 RHF 6-31G(d) (6D,7F) c1cc(ccc1C2=NN=C(C2)C(=O)OCc3ccc(cc3[N+](=O)[O-])C(=O)N)F C01[X(C18H13F1N4O5)] 117 C1 446 Fc1ccc(cc1)C1=NN=C(C1)C(=O)OCc1ccc(cc1[N+](=O)[O-])C(=O)N Fc1ccc(cc1)C1=NN=C(C1)C(=O)OCc1ccc(cc1[N+](=O)[O-])C(=O)N NC(=O)c1ccc(COC(=O)C2=NN=C(C2)c3ccc(F)cc3)c(c1)[N+]([O-])=O InChIKey=IPNLLJXFKHOFGN-UHFFFAOYSA-N InChI=1S/C18H13FN4O5/c19-13-5-3-10(4-6-13)14-8-15(22-21-14)18(25)28-9-12-2-1-11(17(20)24)7-16(12)23(26)27/h1-7H,8-9H2,(H2,20,24) InChI=1/C18H13FN4O5/c19-13-5-3-10(4-6-13)14-8-15(22-21-14)18(25)28-9-12-2-1-11(17(20)24)7-16(12)23(26)27/h1-7H,8-9H2,(H2,20,24)/f/h20H2 c1cc(ccc1C2=NN=C(C2)C(=O)OCc3ccc(cc3[N+](=O)[O-])C(=O)N)F C01[X(C18H13F1N4O5)] 117 C01 446 Fc1ccc(cc1)C1=NN=C(C1)C(=O)OCc1ccc(cc1[N+](=O)[O-])C(=O)N O=C(C1=NN=C(C1)[C]1[CH][CH][C]([CH][CH]1)F)OC[C]1[CH][CH][C]([CH][C]1[N]([O])[O])C(=O)N NC(=O)[C]1[CH][CH][C](COC(=O)C2=NN=C(C2)[C]3[CH][CH][C](F)[CH][CH]3)[C]([CH]1)N([O])[O] InChIKey=IPNLLJXFKHOFGN-UHFFFAOYSA-N InChI=1S/C18H13FN4O5/c19-13-5-3-10(4-6-13)14-8-15(22-21-14)18(25)28-9-12-2-1-11(17(20)24)7-16(12)23(26)27/h1-7H,8-9H2,(H2,20,24) InChI=1/C18H13FN4O5/c19-13-5-3-10(4-6-13)14-8-15(22-21-14)18(25)28-9-12-2-1-11(17(20)24)7-16(12)23(26)27/h1-7H,8-9H2,(H2,20,24)/f/h20H2 2313.1934757625 -1380.6167948 1-A 20687.9837 99 347 446 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.32873 -20.63326 -20.61075 -20.60976 -20.57832 -20.54302 -15.86499 -15.62663 -15.60424 -15.59768 -11.41065 -11.37104 -11.34869 -11.31861 -11.31606 -11.31473 -11.30506 -11.30120 -11.28115 -11.27923 -11.27430 -11.27418 -11.27271 -11.26924 -11.26628 -11.26274 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4.9466 2.2330 1.4007 1.8413 2.2258 1.1130 3.5854 2.8752 1.1300 4.6161 2.4631 2.3597 3.6169 4.8308 1.3073 1.7046 1.6252 4.2453 4.6103 2.7024 3.0893 2.9491 2.9308 3.9546 1.9385 9.2671 4.5655 4.9089 11.0995 14.4883 2.7446 16.4665 7.3418 10.8446 23.6609 22.0434 20.9482 30.1670 6.5711 6.9997 6.7917 7.3668 7.3428 7.3857 7.4355 7.4956 7.5452 7.6236 7.6831 9.0315 10.1159 0.1079 2.9368 1.0266 1.6740 0.2718 7.1920 1.5800 6.1875 6.5310 0.4556 1.4143 1.2131 3.3472 3.4455 1.5973 4.7205 14.1980 14.2483 8.9212 5.8494 11.6779 0.9107 3.9113 3.3181 84.2375 137.1684 0.0025 0.4242 0.1887 2.2443 17.8935 22.9015 42.4433 1.9166 6.3329 8.6734 21.6207 56.9456 4.3311 10.1700 0.4760 27.8263 8.8800 0.5470 30.6906 23.8223 105.8967 5.1443 13.7661 23.9063 7.3591 68.0598 9.3053 13.5717 12.0601 14.4243 7.1915 4.1202 0.0036 5.7133 7.0763 48.1956 1.5528 0.1409 19.6569 1.3184 41.0968 5.5225 7.7043 35.1666 38.7023 0.1246 149.8768 3.0124 65.0656 3.3160 57.0172 12.5370 421.3759 103.8255 6.6013 16.2871 13.5650 551.9620 436.3208 102.6442 121.3352 31.0183 40.4387 189.4484 12.1170 248.0387 5.5816 138.6778 38.9123 107.5042 183.3022 78.0059 85.5616 141.0939 12.2603 443.7812 447.9986 339.1632 1.9829 0.5746 6.9495 6.9933 8.4277 6.3784 3.6723 4.7374 1.9162 3.4864 12.6955 69.5664 50.8231 2.3987 3.5048 0.5204 5.0987 0.5798 1.8580 0.2587 0.3793 0.1567 0.5591 0.3128 0.1676 0.3991 2.2318 0.9842 1.1434 1.5563 2.1072 0.2410 1.1395 1.2704 2.9461 2.7898 0.3860 0.8059 3.2766 0.1314 0.3633 1.8937 0.6609 0.1925 2.7162 3.1639 1.2947 0.2345 1.8930 1.6105 2.5045 2.5877 2.0201 9.0049 5.4356 0.4970 1.9971 2.9143 2.2901 3.1367 2.1988 4.9182 31.6021 2.5782 0.8357 4.2907 10.0149 1.1777 2.3299 19.0396 1.2374 3.0138 2.1758 98.1171 5.7876 20.0713 0.5290 6.9287 0.8794 85.7808 4.1483 6.7844 4.6810 3.7448 16.9434 14.6164 9.6562 25.0411 7.7774 10.9676 1.2543 61.3971 8.3148 8.5650 1.8528 1.7421 71.7532 73.6629 14.2310 20.7075 12.7401 45.6624 19.4245 20.7118 66.9443 2.3252 6.5283 13.6611 553.2368 11.0686 582.3867 70.2899 402.4781 146.1248 15.5621 22.8721 66.2416 66.5736 46.4878 97.9704 41.1805 31.3413 61.7504 97.1176 126.9613 85.4730 107.8794 46.9862 119.2396 57.3525 0.7492 0.7496 0.7495 0.7476 0.7500 0.7411 0.7441 0.6241 0.4662 0.6876 0.0442 0.6421 0.7391 0.7467 0.1836 0.6080 0.7189 0.6664 0.6893 0.7500 0.2619 0.7307 0.5354 0.6965 0.3598 0.5288 0.7499 0.7297 0.7497 0.6387 0.1626 0.3086 0.4435 0.7500 0.7490 0.7466 0.4099 0.7485 0.6405 0.6975 0.7499 0.3071 0.3576 0.7497 0.2795 0.7194 0.4441 0.6989 0.1372 0.1008 0.7500 0.7500 0.0988 0.3126 0.2080 0.5245 0.2157 0.7448 0.7499 0.7380 0.2638 0.2786 0.2855 0.7492 0.3999 0.5082 0.3966 0.7031 0.6443 0.2826 0.3826 0.7497 0.1584 0.3033 0.1517 0.6983 0.1775 0.2286 0.3425 0.1083 0.7411 0.4717 0.7488 0.1690 0.3396 0.4975 0.3410 0.3197 0.4205 0.2621 0.4172 0.1249 0.2360 0.5582 0.5708 0.3164 0.5642 0.3114 0.6177 0.4053 0.3548 0.5661 0.1511 0.2516 0.1938 0.7499 0.0205 0.7467 0.6838 0.3886 0.4164 0.2550 0.1612 0.2274 0.2524 0.1691 0.6976 0.8566 0.8569 0.8568 0.8556 0.8571 0.8513 0.8532 0.7685 0.6359 0.8149 0.0847 0.7820 0.8499 0.8550 0.3102 0.7562 0.8365 0.7998 0.8161 0.8571 0.4151 0.8444 0.6974 0.8211 0.5291 0.6918 0.8571 0.8437 0.8569 0.7795 0.2797 0.4717 0.6145 0.8571 0.8565 0.8549 0.5814 0.8562 0.7808 0.8218 0.8571 0.4699 0.5268 0.8570 0.4369 0.8368 0.6150 0.8227 0.2413 0.1831 0.8571 0.8571 0.1798 0.4763 0.3444 0.6881 0.3548 0.8537 0.8571 0.8492 0.4174 0.4358 0.4442 0.8566 0.5714 0.6739 0.5679 0.8257 0.7837 0.4407 0.5534 0.8570 0.2734 0.4655 0.2634 0.8224 0.3015 0.3721 0.5102 0.1955 0.8513 0.6410 0.8564 0.2891 0.5070 0.6645 0.5086 0.4845 0.5920 0.4153 0.5888 0.2220 0.3818 0.7165 0.7268 0.4807 0.7214 0.4749 0.7637 0.5768 0.5238 0.7229 0.2626 0.4021 0.3247 0.8571 0.0401 0.8550 0.8122 0.5597 0.5880 0.4063 0.2776 0.3706 0.4030 0.2892 0.8219 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 6 6 6 6 6 6 6 7 7 6 6 6 8 8 6 6 6 6 6 6 6 7 8 8 6 8 7 9 1 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 14.00307 14.00307 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 12.00000 15.99491 14.00307 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 1.00783 4152.3003 35346.6117 39391.6157 0.99998 0.00672 0.00060 -0.00672 0.99997 0.00402 -0.00057 -0.00402 0.99999 1 0.02086 0.00245 0.00220 0.43464 0.05106 0.04582 20.81 28.94 35.83 53.36 63.74 78.53 89.94 118.53 122.59 137.95 199.09 217.66 224.54 252.16 298.18 317.21 381.28 414.10 425.55 443.90 510.29 554.77 558.33 602.72 609.40 640.94 663.07 681.11 707.39 712.10 720.32 731.48 821.75 845.50 848.33 879.35 886.11 939.53 961.13 969.37 1000.95 1065.72 1096.16 1133.37 1146.25 1185.63 1225.78 1274.28 1287.38 1297.55 1339.01 1369.53 1374.67 1389.82 1398.71 1459.63 1476.00 1493.00 1556.51 1566.38 1573.54 1602.86 1603.92 1604.49 1610.95 1649.86 1692.65 1715.94 1721.22 1744.72 1787.55 1804.39 1833.38 1838.99 1846.35 1874.78 1883.11 1915.01 1993.16 2011.01 2039.03 2051.73 2077.48 2141.17 2149.55 2204.53 2238.96 2256.02 2267.08 2289.75 2347.28 2366.14 2414.52 2445.95 2525.14 2542.31 2593.02 2596.79 2607.28 2613.40 2658.83 2686.78 2845.27 2888.24 4661.53 4722.51 4748.11 4828.68 4863.80 4874.93 4891.86 4901.96 4918.45 4948.53 4969.75 5501.75 5676.70 0.320744 0.343219 0.344163 0.263851 -1380.296051 -1380.273576 -1380.272631 -1380.352943 2.693678D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE c1cc(ccc1C2=NN=C(C2)C(=O)OCc3ccc(cc3[N+](=O)[O-])C(=O)N)F C64080075 RHF 6-31G(d) (6D,10F) C1 384.086998 |X|Y|Z| 135.028396 48.002384 12.289855 43.027379 20 6 7 8 17 2 1 |36.858105| |13.760274|36.858105| |8.031955|13.837629|36.858105| |6.868521|7.885480|13.785386|36.858105| |7.935576|6.854369|8.021134|13.815749|36.858105| |13.701339|7.888848|6.914502|7.898885|13.643225|36.858105| |7.647822|5.059484|4.507333|5.073828|7.667693|12.946936|36.858105| |5.208126|3.950752|3.791876|4.494789|6.660821|7.908177|14.972063|53.358707| |4.085010|3.202013|3.014506|3.390301|4.487765|5.289388|8.719148|18.520624|53.358707| |4.297842|3.282321|2.959109|3.178887|4.067776|5.154753|8.480259|11.926887|20.556521|36.858105| |6.206653|4.277362|3.624724|3.765803|4.886795|7.191695|12.682792|11.294363|11.315072|12.762685|36.858105| |3.343530|2.689922|2.432992|2.553832|3.090254|3.720221|5.141898|7.172954|10.676885|12.803659|7.247314|36.858105| |3.225352|2.620999|2.327908|2.380609|2.805456|3.402939|4.419696|5.750028|7.432287|8.128929|6.450404|16.028860|73.516695| |2.816126|2.340273|2.174880|2.315699|2.771013|3.171542|4.197427|6.333614|9.564153|8.144336|5.087791|14.502201|15.248420|73.516695| |2.373668|2.024618|1.885898|1.980297|2.301652|2.588460|3.227737|4.704570|6.279282|5.198444|3.839855|8.140699|12.669439|23.867780|36.858105| |2.090180|1.817216|1.725635|1.830930|2.109406|2.299094|2.795149|4.197114|5.417528|4.069068|3.118124|5.287785|8.160659|14.315230|12.556946|36.858105| |2.125626|1.851637|1.783772|1.924927|2.236090|2.391014|2.916865|4.567612|5.937660|4.110783|3.109919|4.829049|7.066939|12.828006|7.575302|13.713645|36.858105| |1.878241|1.665817|1.624685|1.756734|2.009239|2.101003|2.483102|3.868546|4.725463|3.220412|2.572275|3.581005|5.485197|8.426829|5.011655|7.872795|13.758287|36.858105| |1.676886|1.502542|1.462535|1.564111|1.762143|1.842831|2.136677|3.239694|3.847868|2.708434|2.235014|3.052810|4.882526|6.869842|4.388010|6.744028|7.898501|13.747761|36.858105| |1.656960|1.481984|1.428196|1.510622|1.696027|1.797275|2.084458|3.095316|3.690527|2.692523|2.234558|3.155140|5.195262|7.068425|4.951371|7.810762|6.895597|7.998331|13.759426|36.858105| |1.820647|1.609225|1.533662|1.614848|1.827592|1.970632|2.324302|3.424905|4.195743|3.155998|2.562996|3.917962|6.483105|9.151576|7.400702|13.606684|8.035730|6.963451|7.959110|13.796844|36.858105| |1.732847|1.539101|1.455334|1.512782|1.694798|1.840761|2.142811|3.073508|3.683465|2.861666|2.403465|3.593479|6.341457|7.745932|6.345072|7.642938|5.107273|4.542615|5.152908|7.901739|13.051953|53.358707| |1.571822|1.410937|1.340213|1.389620|1.541896|1.659983|1.901435|2.716180|3.180849|2.444329|2.103034|2.956313|5.249773|6.145502|4.576645|5.392543|4.108986|3.940192|4.722976|7.173608|8.371772|21.775637|73.516695| |1.834103|1.619114|1.515437|1.563727|1.754178|1.931161|2.258476|3.186820|3.833530|3.077342|2.597815|4.014942|7.428753|8.352939|7.215436|6.886188|4.603518|3.889656|4.097294|5.489165|8.366417|21.669833|16.040216|73.516695| 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