Version2.4
2021-05-28T22:57:44Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
28-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE COc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)[N-]c2ccc(cc2)c3nc4ccccc4n3C(F)F C25146904
RHF
6-31G(d)
(6D,7F)
COc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)[N-]c2ccc(cc2)c3nc4ccccc4n3C(F)F
C01[X(C21H15F2N4O5S1)]
138
C1
529
COc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)[N-]c1ccc(cc1)c1nc2c(n1C(F)F)cccc2
COc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)[N-]c1ccc(cc1)c1nc2c(n1C(F)F)cccc2
COc1ccc(c(c1)[N+]([O-])=O)[S](=O)(=O)[N-]c2ccc(cc2)c3nc4ccccc4n3C(F)F
InChIKey=NNRMIJSJRDUFTQ-UHFFFAOYSA-N
InChI=1S/C21H15F2N4O5S/c1-32-15-10-11-19(18(12-15)27(28)29)33(30,31)25-14-8-6-13(7-9-14)20-24-16-4-2-3-5-17(16)26(20)21(22)23/h2-12,21H,1H3/q-1
InChI=1/C21H15F2N4O5S/c1-32-15-10-11-19(18(12-15)27(28)29)33(30,31)25-14-8-6-13(7-9-14)20-24-16-4-2-3-5-17(16)26(20)21(22)23/h2-12,21H,1H3/q-1
COc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)[N-]c2ccc(cc2)c3nc4ccccc4n3C(F)F
C01[X(C21H15F2N4O5S1)]
138
C01
529
COc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)[N-]c1ccc(cc1)c1nc2c(n1C(F)F)cccc2
CO[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])[S]([N][C]1[CH][CH][C]([CH][CH]1)C1=[N][C]2[C]([CH][CH][CH][CH]2)N1C(F)F)([O])[O]
CO[C]1[CH][CH][C]([C]([CH]1)N([O])[O])[S]([O])([O])[N][C]2[CH][CH][C]([CH][CH]2)C3=N[C]4[CH][CH][CH][CH][C]4N3C(F)F
InChIKey=XNFZWBKHVGTFNH-UHFFFAOYSA-N
InChI=1S/C21H15F2N4O5S/c1-32-15-10-11-19(18(12-15)27(28)29)33(30,31)25-14-8-6-13(7-9-14)20-24-16-4-2-3-5-17(16)26(20)21(22)23/h2-12,21H,1H3
InChI=1/C21H15F2N4O5S/c1-32-15-10-11-19(18(12-15)27(28)29)33(30,31)25-14-8-6-13(7-9-14)20-24-16-4-2-3-5-17(16)26(20)21(22)23/h2-12,21H,1H3
3387.6933514634
-1992.304317
1-A
25897.9843
122
407
529
|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|A|A|A|A|A|A|A|A|A|A|A|
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|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|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|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|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|
0.18688 0.19480 0.21290 0.23403 0.24738 0.25577 0.25790 0.29655 0.31470 0.32757 0.33042 0.35383 0.35761 0.36610 0.36694 0.37140 0.37802 0.38476 0.39425 0.39793 0.40036 0.40154 0.41148 0.42766 0.43399 0.43856 0.44269 0.46228 0.47007 0.47253 0.48405 0.49044 0.50026 0.50581 0.51945 0.52301 0.52456 0.53475 0.54046 0.54704 0.55808 0.56982 0.57801 0.59275 0.59525 0.60616 0.61662 0.62736 0.63899 0.65013 0.66259 0.67157 0.68004 0.69210 0.71583 0.72917 0.73118 0.74540 0.74815 0.76906 0.78028 0.78582 0.79347 0.79775 0.80329 0.80816 0.81856 0.82391 0.83010 0.83414 0.83885 0.84495 0.85333 0.85892 0.86544 0.87369 0.88072 0.88450 0.89047 0.89407 0.89943 0.90494 0.90553 0.90886 0.91195 0.91629 0.92114 0.92333 0.93716 0.94574 0.94882 0.95586 0.95870 0.96826 0.96931 0.97691 0.98421 0.98755 0.99574 1.00281 1.00960 1.01800 1.02878 1.04119 1.04689 1.07594 1.07800 1.08747 1.09145 1.09946 1.11250 1.11655 1.12655 1.13579 1.14019 1.15038 1.15627 1.16263 1.16699 1.17064 1.17862 1.18092 1.18343 1.18564 1.18848 1.19002 1.19419 1.19886 1.20200 1.20770 1.21431 1.22119 1.23199 1.23696 1.23802 1.24421 1.24865 1.25158 1.26208 1.26460 1.26718 1.27098 1.28455 1.28884 1.29523 1.30355 1.30806 1.30888 1.31539 1.32289 1.34694 1.35044 1.35570 1.36078 1.37324 1.38465 1.39075 1.39666 1.40798 1.41307 1.41943 1.43198 1.43689 1.43771 1.45042 1.45172 1.46475 1.46974 1.47418 1.48282 1.49489 1.49941 1.51062 1.51274 1.52556 1.54137 1.54786 1.56379 1.57250 1.57745 1.59075 1.59658 1.61149 1.62010 1.62980 1.63479 1.64765 1.66037 1.66381 1.67239 1.68272 1.69743 1.71063 1.72479 1.72994 1.73377 1.73886 1.74184 1.74583 1.75795 1.77052 1.77359 1.78384 1.78873 1.78960 1.80617 1.80841 1.81556 1.82386 1.82828 1.83592 1.83875 1.84289 1.85360 1.85917 1.86501 1.87011 1.88100 1.89347 1.90199 1.91178 1.91589 1.93770 1.96429 1.99637 2.01516 2.03053 2.04446 2.06127 2.07384 2.09349 2.11569 2.12055 2.12446 2.13674 2.16052 2.17149 2.17420 2.18439 2.18795 2.19133 2.19872 2.21118 2.21304 2.22083 2.22568 2.23444 2.23570 2.25040 2.25473 2.26428 2.26713 2.27709 2.28214 2.28733 2.28914 2.30481 2.30788 2.31711 2.32749 2.33160 2.33784 2.35154 2.37100 2.37557 2.37856 2.39217 2.39612 2.41041 2.42228 2.42761 2.43821 2.44848 2.46114 2.46319 2.47174 2.48638 2.49199 2.49725 2.50260 2.50727 2.51967 2.52578 2.53108 2.53483 2.54272 2.54597 2.55316 2.55869 2.56433 2.57231 2.58245 2.59205 2.59578 2.60499 2.61426 2.61931 2.64176 2.65832 2.66856 2.67317 2.68119 2.68278 2.68985 2.69668 2.71370 2.71710 2.73413 2.74764 2.76349 2.77000 2.77731 2.78051 2.79279 2.80376 2.80419 2.82470 2.86806 2.88779 2.91472 2.92936 2.94072 2.95994 2.96677 2.96799 2.97457 2.98638 3.02479 3.03875 3.05493 3.06604 3.07026 3.08358 3.08875 3.10459 3.11016 3.11718 3.12538 3.13114 3.15325 3.15624 3.17832 3.18185 3.19676 3.21069 3.22808 3.25127 3.26097 3.27632 3.29205 3.30378 3.31492 3.31775 3.32018 3.34819 3.36374 3.38304 3.40060 3.40966 3.42252 3.45121 3.47310 3.52271 3.53881 3.55281 3.58876 3.59788 3.67595 3.68422 3.71986 3.75413 3.89956 3.96225 3.97369 4.29664 4.38115 4.42409 4.50217 4.54575 4.57086 4.58701 4.60072 4.62578 4.63197 4.64900 4.65719 4.66826 4.69123 4.70390 4.72294 4.74044 4.75014 4.83277 4.83957 4.86951 4.87743 4.89721 4.92704 4.95076 4.98407 5.01785 5.03855 5.08470 5.28020 5.29571 5.32817 5.74177
9.19955
-0.2209 3.3289 -6.4467
7.2588
|XX|YY|ZZ|XY|XZ|YZ|
-236.0500 -214.9418 -210.7350 12.6801 -35.0328 0.0008
|XX|YY|ZZ|XY|XZ|YZ|
-15.4744 5.6338 9.8406 12.6801 -35.0328 0.0008
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
286.6490 30.8253 -17.5276 5.0749 127.9507 -161.4895 6.7052 26.5823 -22.6358 -16.4177
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-30190.3592 -2121.6521 -1522.3767 652.5970 -1336.9077 -151.2032 9.3717 -252.0649 14.7339 -5595.6199 -5582.7142 -611.9564 -31.5203 -101.2270 60.8904
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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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138
|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|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|
8.0805 15.9199 25.1345 36.7958 40.1492 48.8169 60.7788 69.7918 73.0290 90.9491 102.7287 117.4289 122.9828 153.8492 163.7559 176.2113 180.6195 190.6839 236.3466 258.5157 261.3156 269.5432 294.0692 307.7086 329.9116 342.9441 377.3118 390.5249 404.3329 420.1004 436.6524 465.5466 470.8541 486.5809 523.6604 540.9798 552.2901 565.2015 581.9452 594.6954 614.9853 619.2249 642.9328 648.3055 658.1545 687.0027 693.6358 722.3754 734.7288 746.6713 774.0750 794.1488 812.9661 823.9257 835.9531 841.5843 847.9016 853.7234 881.1084 901.5630 924.1829 933.9417 936.9983 949.2896 966.1664 992.3534 1017.0156 1029.8371 1050.4062 1052.2379 1090.3661 1092.0768 1097.1734 1100.0080 1102.1634 1113.7019 1156.6311 1198.3964 1201.8396 1211.7905 1218.9556 1229.4237 1234.5841 1237.4315 1239.9549 1247.2185 1272.6807 1290.0719 1291.8477 1294.8289 1302.4222 1310.7766 1338.9463 1363.1898 1365.3181 1386.9162 1410.6639 1426.6507 1439.6175 1447.7699 1462.8821 1477.1363 1502.9104 1550.2198 1572.5934 1590.0138 1593.4226 1628.8063 1636.4289 1648.2724 1651.0068 1661.0165 1663.8014 1666.3294 1687.7515 1709.3679 1745.9880 1775.5233 1785.1759 1789.9455 1816.0230 1817.8339 1866.9424 3206.2058 3267.9225 3319.8871 3341.9131 3348.1663 3367.5623 3370.6173 3388.1098 3391.1684 3401.1326 3401.2108 3406.1385 3420.5790 3426.4237 3437.8536
8.3016 7.7129 6.7178 8.1998 7.0898 6.9581 9.6969 3.8300 5.7520 8.0283 6.3924 7.4943 5.4644 9.1755 8.3003 8.1791 6.8380 7.3390 6.1102 2.7617 5.4256 2.7937 2.7894 5.3475 6.6325 7.3973 6.8761 7.2684 6.0232 6.2519 5.0256 3.5944 4.9642 3.5607 5.8027 5.0122 6.4750 6.3027 6.4056 7.9049 6.3207 5.1969 5.3120 5.6596 5.0672 6.9672 6.3945 5.1449 6.4693 6.9896 8.8415 3.9964 4.6878 2.7582 3.3590 6.1084 3.6274 2.8515 6.3407 9.4670 1.2914 5.1098 1.4558 1.9449 1.4278 1.6366 8.6221 5.9272 8.8547 1.3743 1.2763 1.4086 2.0327 1.3625 1.5328 2.0963 3.9999 3.6517 5.1509 3.1216 4.9038 3.3864 1.5023 4.3151 1.8563 3.0189 2.4526 2.4310 1.9891 1.2680 5.0132 1.4570 1.6539 3.1118 8.8360 1.7038 2.5431 2.2388 2.5713 2.0462 2.3159 3.3395 5.4303 1.2025 3.2254 2.8519 1.5095 1.2699 2.6848 2.6510 1.0479 1.2485 2.7687 2.4262 4.2842 5.7293 6.9507 7.5370 4.9659 6.5388 6.1335 6.7831 13.7548 1.0340 1.1074 1.1020 1.0904 1.0872 1.0926 1.0886 1.0955 1.0957 1.0950 1.0905 1.0934 1.0934 1.0942 1.0923
0.0003 0.0012 0.0025 0.0065 0.0067 0.0098 0.0211 0.0110 0.0181 0.0391 0.0397 0.0609 0.0487 0.1280 0.1311 0.1496 0.1314 0.1572 0.2011 0.1087 0.2183 0.1196 0.1421 0.2983 0.4253 0.5126 0.5768 0.6531 0.5802 0.6501 0.5646 0.4590 0.6484 0.4967 0.9375 0.8642 1.1636 1.1863 1.2781 1.6472 1.4085 1.1741 1.2937 1.4015 1.2932 1.9374 1.8127 1.5818 2.0576 2.2960 3.1213 1.4850 1.8254 1.1032 1.3830 2.5490 1.5365 1.2245 2.9003 4.5337 0.6499 2.6260 0.7531 1.0326 0.7853 0.9496 5.2544 3.7037 5.7563 0.8965 0.8941 0.9898 1.4417 0.9714 1.0971 1.5320 3.1527 3.0899 4.3835 2.7007 4.2930 3.0157 1.3491 3.8930 1.6816 2.7669 2.3405 2.3837 1.9558 1.2525 5.0103 1.4750 1.7469 3.4070 9.7045 1.9309 2.9817 2.6847 3.1398 2.5269 2.9200 4.2931 7.2267 1.7026 4.6997 4.2480 2.2581 1.9850 4.2360 4.2434 1.6829 2.0295 4.5158 3.9691 7.1902 9.8633 12.4842 13.9992 9.3242 12.3432 11.9180 13.2066 28.2466 6.2627 6.9675 7.1560 7.1753 7.1807 7.3005 7.2870 7.4095 7.4243 7.4632 7.4328 7.4743 7.5372 7.5686 7.6060
2.6800 0.8388 2.0347 0.5931 1.7689 0.4323 0.2330 0.8932 3.0902 0.7499 3.2130 1.9088 0.2735 0.4535 3.0239 4.4588 1.1080 0.5812 7.6263 3.3797 7.6496 1.8756 2.3849 0.3157 1.9846 9.2185 10.6060 1.1904 7.8108 3.4248 2.7139 12.7458 10.2210 4.6592 12.1625 10.0295 21.6256 9.6945 16.3401 2.6592 10.0537 21.6482 51.0957 129.8214 1.6859 29.1442 7.5632 11.1414 17.8062 18.0945 251.7120 45.0081 29.7842 5.1300 23.8449 30.9650 15.1687 81.3679 95.2530 52.4034 18.7038 52.3505 21.3144 81.9456 0.7608 32.2733 40.2915 17.1185 569.2052 5.1702 0.2631 0.6572 28.1876 1.0171 2.4459 11.7946 114.0654 73.0376 544.3016 71.0946 140.0237 229.4602 75.1829 56.6513 48.0985 118.2252 18.2699 93.3216 2.7103 2.9405 65.7401 282.8879 80.6850 119.3386 225.1373 247.1777 14.7220 387.2991 834.3323 70.9954 842.7173 75.3964 157.3248 47.3313 11.7095 40.6419 132.4494 67.7541 240.7055 27.1696 3.3963 112.4761 603.8618 445.6449 50.2177 56.8098 128.4974 89.4703 557.9825 43.2082 213.6822 38.8137 508.1797 59.1835 56.0721 58.1616 27.3339 8.7411 49.3639 12.1772 30.0018 22.0203 20.0837 14.2891 6.5526 0.3002 3.6863 15.1572
1.3677 4.1250 0.9653 1.5863 4.0749 3.9842 5.8384 0.9524 10.8390 5.3154 4.8984 1.5444 1.5616 1.2590 4.7424 2.0372 1.0373 1.7949 4.2794 5.0226 8.7555 0.7311 2.3141 0.8888 3.2412 3.7418 0.2693 4.5304 4.0919 6.7123 1.5558 14.5169 7.7164 0.7295 0.3748 0.6941 4.1804 4.5645 10.4908 0.9321 0.9487 1.0942 7.3679 23.4387 4.5495 5.2411 5.9955 1.4574 8.9718 5.6734 39.0440 10.6656 10.4473 7.4860 1.6718 84.7618 11.7033 6.4579 5.4632 16.1824 38.4005 17.7977 3.4729 4.7653 2.5920 2.7357 11.8712 6.8572 30.2947 0.4116 0.9356 3.2225 56.1249 0.5320 5.3502 37.3143 34.6990 121.8300 169.3818 257.0565 28.1595 8.0793 42.5828 13.7239 101.7047 34.9428 3.3126 7.7736 1.9705 4.8944 162.2959 174.2878 5.7876 129.7611 1.9583 39.9921 15.4033 476.3919 101.9569 28.5341 334.0151 159.7500 41.6453 2.0350 0.9120 101.7139 25.8181 8.1932 295.8838 51.7778 28.7104 29.1457 323.6663 212.9657 27.0841 598.4652 1764.3904 45.4524 1445.6681 324.1637 69.6704 101.7219 5.6847 113.4656 46.3209 170.3802 48.2477 75.6626 247.1129 52.1947 144.1411 106.0687 135.8544 94.0918 83.2859 82.9112 90.1988 68.6303
0.7455 0.7480 0.7441 0.7500 0.6647 0.5430 0.4640 0.5429 0.5011 0.5476 0.5891 0.3860 0.7243 0.5861 0.7190 0.7492 0.5872 0.3579 0.2554 0.6599 0.3961 0.7500 0.5238 0.6178 0.5174 0.1748 0.6868 0.5104 0.5667 0.2154 0.7475 0.4759 0.2413 0.2835 0.4161 0.6513 0.5440 0.2976 0.3866 0.7288 0.7358 0.7495 0.2709 0.3379 0.5398 0.7302 0.5842 0.5450 0.1839 0.5876 0.3716 0.2555 0.2333 0.7421 0.4716 0.1164 0.3666 0.4393 0.6541 0.0925 0.3511 0.4310 0.3336 0.3242 0.7162 0.7004 0.1699 0.5378 0.5187 0.7394 0.7285 0.7158 0.3140 0.7234 0.4012 0.1385 0.2439 0.3334 0.3782 0.2947 0.6120 0.0978 0.2755 0.5400 0.3319 0.3532 0.1947 0.6653 0.4658 0.7497 0.2862 0.2806 0.1784 0.2361 0.5020 0.2504 0.7300 0.3328 0.2980 0.4441 0.3294 0.3497 0.4203 0.7029 0.7500 0.3159 0.4755 0.7071 0.3437 0.3077 0.7484 0.3071 0.4131 0.2542 0.2002 0.3558 0.3222 0.3021 0.3800 0.4700 0.4988 0.3711 0.6879 0.0236 0.7479 0.4804 0.5649 0.7204 0.3888 0.7412 0.2060 0.1823 0.2536 0.2337 0.2006 0.3148 0.1495 0.1978
0.8542 0.8559 0.8533 0.8571 0.7986 0.7038 0.6338 0.7037 0.6677 0.7077 0.7414 0.5570 0.8401 0.7390 0.8365 0.8567 0.7399 0.5272 0.4069 0.7951 0.5674 0.8571 0.6875 0.7638 0.6819 0.2976 0.8143 0.6758 0.7234 0.3544 0.8555 0.6449 0.3888 0.4418 0.5876 0.7888 0.7046 0.4587 0.5576 0.8431 0.8478 0.8568 0.4263 0.5051 0.7011 0.8441 0.7375 0.7055 0.3106 0.7402 0.5419 0.4070 0.3783 0.8520 0.6410 0.2085 0.5365 0.6105 0.7909 0.1693 0.5197 0.6024 0.5003 0.4897 0.8346 0.8238 0.2904 0.6994 0.6831 0.8502 0.8429 0.8344 0.4779 0.8395 0.5726 0.2433 0.3921 0.5001 0.5489 0.4553 0.7593 0.1782 0.4320 0.7013 0.4983 0.5220 0.3260 0.7990 0.6355 0.8569 0.4450 0.4382 0.3028 0.3820 0.6685 0.4005 0.8439 0.4994 0.4591 0.6151 0.4956 0.5182 0.5918 0.8256 0.8571 0.4801 0.6445 0.8284 0.5116 0.4706 0.8561 0.4699 0.5847 0.4054 0.3337 0.5249 0.4873 0.4641 0.5508 0.6394 0.6656 0.5413 0.8151 0.0462 0.8558 0.6490 0.7220 0.8375 0.5599 0.8514 0.3416 0.3084 0.4046 0.3788 0.3342 0.4789 0.2601 0.3302
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
6 8 6 6 6 6 6 6 7 8 8 16 8 8 7 6 6 6 6 6 6 6 7 6 6 6 6 6 6 7 6 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 18.99840 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 1.00783 1.00783
4814.6275 45557.0561 46596.1479
0.99996 0.00753 -0.00487 -0.00755 0.99996 -0.00410 0.00484 0.00413 0.99998
1
0.01799 0.00190 0.00186
0.37485 0.03961 0.03873
11.63 22.91 36.16 52.94 57.77 70.24 87.45 100.41 105.07 130.86 147.80 168.95 176.94 221.35 235.61 253.53 259.87 274.35 340.05 371.95 375.97 387.81 423.10 442.72 474.67 493.42 542.87 561.88 581.74 604.43 628.25 669.82 677.45 700.08 753.43 778.35 794.62 813.20 837.29 855.63 884.83 890.93 925.04 932.77 946.94 988.44 997.99 1039.34 1057.11 1074.29 1113.72 1142.60 1169.68 1185.45 1202.75 1210.85 1219.94 1228.32 1267.72 1297.15 1329.69 1343.73 1348.13 1365.82 1390.10 1427.78 1463.26 1481.71 1511.30 1513.94 1568.79 1571.25 1578.59 1582.67 1585.77 1602.37 1664.13 1724.23 1729.18 1743.50 1753.81 1768.87 1776.29 1780.39 1784.02 1794.47 1831.10 1856.13 1858.68 1862.97 1873.89 1885.92 1926.45 1961.33 1964.39 1995.46 2029.63 2052.63 2071.29 2083.02 2104.76 2125.27 2162.35 2230.42 2262.61 2287.68 2292.58 2343.49 2354.46 2371.50 2375.43 2389.83 2393.84 2397.48 2428.30 2459.40 2512.09 2554.58 2568.47 2575.33 2612.85 2615.46 2686.11 4613.02 4701.81 4776.58 4808.27 4817.26 4845.17 4849.57 4874.73 4879.14 4893.47 4893.58 4900.67 4921.45 4929.86 4946.30
0.369710
0.395795
0.396739
0.308060
-1991.934607
-1991.908522
-1991.907578
-1991.996257
2.974308D-04
MUNgauss
RevisionA2.1
retrievium
28-May-2021
DUDE COc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)[N-]c2ccc(cc2)c3nc4ccccc4n3C(F)F C25146904
RHF
6-31G(d)
(6D,10F)
C1
473.073123
|X|Y|Z|
40.938009 34.182223 151.834145
59.671299
23
|36.858105|
|13.634391|73.516695|
|8.029976|25.087994|36.858105|
|6.734488|13.974194|13.764550|36.858105|
|4.521078|9.245654|7.957187|13.736547|36.858105|
|3.776673|8.154574|6.788734|7.858566|13.782829|36.858105|
|4.003339|9.444969|7.976582|6.934847|8.075953|13.725991|36.858105|
|5.272513|14.605276|13.720323|7.957597|6.927733|7.864233|13.850800|36.858105|
|3.177396|7.202044|5.170682|4.524997|5.096175|7.585995|12.984697|7.973386|53.358707|
|3.014841|6.803525|4.598170|3.928346|4.207286|5.619422|8.394759|6.793705|21.675243|73.516695|
|2.818109|6.159455|4.263077|3.903545|4.459808|6.358373|8.381066|5.858333|21.881460|15.981808|73.516695|
|2.808226|5.700710|4.147817|4.713001|6.990961|10.635438|6.732405|4.640316|8.009731|8.301342|10.182226|388.023441|
|2.544904|5.229339|3.674158|3.860329|5.049505|7.369375|6.238277|4.343423|9.029292|9.958556|11.241345|93.636817|73.516695|
|2.717333|5.291988|3.747885|4.523287|6.659314|7.410836|4.962995|3.867839|5.752476|6.479514|7.135761|93.423421|13.897706|73.516695|
|2.613145|5.232414|3.688335|4.123617|5.635942|7.380326|5.488240|4.061764|6.940566|7.053823|10.132429|86.505810|13.246727|13.402734|53.358707|
|2.209254|4.327443|2.920677|3.208999|4.083947|4.873159|3.997305|3.164896|5.388093|5.822851|8.003252|52.944534|10.528823|10.576546|19.085056|36.858105|
|2.069385|4.003604|2.634819|2.857492|3.453481|3.901652|3.378468|2.810467|4.575997|5.020254|6.914521|35.377644|7.463266|7.589022|10.995413|13.474440|36.858105|
|1.804034|3.445921|2.215797|2.379396|2.789910|3.072641|2.736769|2.343530|3.765610|4.279337|5.593436|27.153035|6.100704|6.180281|7.139037|7.825859|13.910317|36.858105|
|1.672157|3.184023|2.037885|2.186247|2.562476|2.823676|2.517627|2.157249|3.498229|4.065222|5.092680|25.735122|6.030154|6.068954|6.178024|6.701075|7.897793|13.612459|36.858105|
|1.741700|3.337781|2.160639|2.329686|2.787963|3.134276|2.746759|2.306010|3.831259|4.465169|5.502875|30.658072|7.362148|7.301591|6.989601|7.851071|6.924667|7.978440|13.651291|36.858105|
|1.976938|3.837596|2.544210|2.772795|3.450217|4.032925|3.400220|2.748020|4.701320|5.335858|6.752882|44.500011|10.276128|10.041265|10.457615|13.496309|7.932039|6.878133|7.857029|13.838587|36.858105|
|1.484832|2.802008|1.763092|1.875034|2.144613|2.319979|2.112659|1.852811|2.944989|3.493917|4.235692|20.193257|4.844978|4.867652|4.580899|4.422630|5.089779|7.689288|13.003450|7.583500|5.042256|36.858105|
|1.407028|2.653288|1.653299|1.738072|1.956023|2.110508|1.959687|1.739821|2.754163|3.284243|3.985678|17.759236|4.300054|4.221450|4.017897|3.706190|4.395450|6.364006|7.792165|5.255584|3.965622|14.795136|53.358707|
|1.284409|2.405107|1.485338|1.559454|1.736917|1.852367|1.728323|1.552608|2.419729|2.924087|3.449094|15.365660|3.750249|3.723486|3.360453|2.987138|3.376284|4.441090|5.340934|4.152183|3.237971|8.908988|18.789152|36.858105|
|1.189682|2.221063|1.358989|1.416174|1.557186|1.652015|1.560425|1.418043|2.189807|2.667015|3.110917|13.399401|3.289962|3.241549|2.894155|2.493049|2.796489|3.490381|3.900743|3.209474|2.641769|5.445215|10.347077|13.708671|36.858105|
|1.108099|2.058549|1.253265|1.306529|1.429045|1.505067|1.422864|1.301365|1.988636|2.441488|2.794319|12.132021|2.989084|2.972521|2.569398|2.177162|2.380445|2.868489|3.214676|2.778223|2.325297|4.259057|6.996587|8.014935|13.789876|36.858105|
|1.102014|2.041852|1.245090|1.305120|1.432270|1.502704|1.410700|1.288386|1.961071|2.413620|2.733535|12.207557|3.007178|3.034193|2.553870|2.165508|2.320112|2.769757|3.194598|2.840090|2.358325|4.220479|6.287931|6.901715|7.869565|13.633607|36.858105|
|1.174611|2.179306|1.338179|1.412568|1.565708|1.645742|1.528548|1.384754|2.117487|2.595247|2.948981|13.608786|3.339606|3.411164|2.849879|2.458097|2.610797|3.162999|3.829242|3.414529|2.743455|5.286091|7.216771|7.825095|6.730031|7.861224|13.771444|36.858105|
|1.273514|2.375834|1.469888|1.554862|1.739942|1.844955|1.704217|1.528739|2.367367|2.873005|3.332190|15.489829|3.779344|3.839026|3.319091|2.950040|3.202902|4.087880|5.230302|4.352060|3.319542|8.530058|11.391941|13.698137|7.914287|6.965772|8.077218|13.758452|36.858105|
|1.391010|2.604431|1.628901|1.738733|1.977243|2.109132|1.917270|1.697025|2.651447|3.189070|3.737636|18.245078|4.409021|4.549143|3.951914|3.650735|3.915469|5.158289|7.580672|6.172392|4.297547|13.648953|11.655579|8.653123|5.401799|4.652202|5.124102|7.487536|13.686619|53.358707|
|1.414370|2.634198|1.651849|1.783411|2.040794|2.152778|1.928369|1.706410|2.629266|3.172184|3.645974|18.837664|4.510313|4.875710|3.964297|3.605755|3.661775|4.468383|6.232477|6.039060|4.379623|7.591512|7.271758|5.356398|3.952760|3.676833|4.230149|6.043648|7.676362|18.437631|36.858105|
|1.342515|2.475782|1.539230|1.665955|1.882581|1.948856|1.751114|1.571858|2.362854|2.863031|3.249885|16.558725|3.923655|4.342358|3.455229|3.027305|3.124724|3.714654|4.635922|4.356310|3.471890|5.558169|6.069281|4.781720|3.764508|3.677661|4.401266|6.276895|6.805978|11.499236|14.202508|97.533100|
|1.355363|2.528337|1.580691|1.695686|1.932452|2.048764|1.850770|1.639949|2.544711|3.110758|3.498530|17.927192|4.419604|4.662152|3.635639|3.217609|3.134177|3.636079|4.879657|5.263538|4.004060|5.586084|5.880297|4.473870|3.515138|3.402602|4.014953|5.622174|6.223197|11.450898|14.191095|20.053261|97.533100|
|17.636581|17.013206|5.885246|4.906409|3.621603|3.172175|3.422405|4.422588|3.878820|4.909190|4.540999|17.433093|4.034046|4.205746|3.137652|1.983968|1.876393|1.655106|1.539485|1.595861|1.791513|1.379417|1.790300|1.206347|1.123907|1.049585|1.042095|1.105554|1.193760|1.762970|1.312610|2.811582|2.838433|0.500000|
|17.556339|16.445737|7.053324|6.745267|4.584728|3.730712|3.813719|4.773734|4.123993|4.988682|4.904931|19.960021|4.422399|4.848207|3.654710|2.272926|2.157381|1.875259|1.721393|1.776588|2.010526|1.527170|1.971752|1.319761|1.221806|1.135857|1.127935|1.202124|1.305883|1.941908|1.449004|3.105739|3.101081|0.299932|0.500000|
|17.556234|16.445564|7.047320|6.738431|4.586719|3.726468|3.808139|4.776263|4.110254|5.151090|4.728356|20.031055|4.537519|4.990047|3.483901|2.173799|2.014064|1.764036|1.651624|1.734167|1.970237|1.468183|1.883206|1.267881|1.172107|1.095795|1.095272|1.170828|1.265593|1.885761|1.419990|3.038104|3.073995|0.299943|0.299040|0.500000|
|7.442412|12.444973|8.869881|17.762897|8.963080|5.634639|4.988115|5.641070|4.908623|5.738804|5.710594|27.948389|5.796675|7.099552|4.826928|2.873790|2.612234|2.215527|2.043909|2.159005|2.520713|1.773706|2.242319|1.489627|1.357731|1.258926|1.260662|1.362172|1.490454|2.258138|1.710715|3.635663|3.654702|0.145637|0.223854|0.224093|0.500000|
|3.910488|7.447675|5.660584|8.928142|17.771351|9.033132|5.724497|4.985386|5.623572|6.244275|6.723841|48.502051|8.399507|13.919667|7.653682|4.226949|3.556666|2.892306|2.676118|2.924446|3.616299|2.233487|2.741262|1.793017|1.598038|1.470230|1.483038|1.632000|1.813303|2.826858|2.175384|4.536770|4.607848|0.088969|0.112796|0.113212|0.216759|0.500000|
|4.862826|13.431739|8.929743|5.661898|4.984911|5.618178|8.932578|17.772114|10.117375|12.822591|9.899220|27.313494|6.744385|5.760472|4.713914|2.808138|2.540986|2.158506|1.996765|2.119702|2.479912|1.736355|2.240764|1.475937|1.358022|1.248463|1.231924|1.316091|1.447129|2.167376|1.590952|3.303282|3.457011|0.120981|0.119621|0.119929|0.124036|0.108156|0.500000|
|2.199535|4.260591|2.801332|3.025992|3.597219|3.999636|3.515762|2.969894|4.680866|5.065241|7.136062|33.092983|6.865358|7.017669|10.253192|8.930096|17.734334|8.952987|5.623368|4.980223|5.654219|4.137324|5.165358|3.001172|2.567624|2.199726|2.123544|2.342347|2.810412|4.486790|3.092875|6.158538|6.035997|0.055306|0.064434|0.058739|0.076783|0.101259|0.074465|0.500000|
|1.718187|3.258857|2.066404|2.202078|2.521817|2.725971|2.476311|2.168428|3.402475|3.901519|5.038519|22.867637|5.184761|5.260574|5.789055|5.596558|8.981613|17.720182|8.911314|5.664407|4.954981|7.143523|9.409954|4.729453|3.789619|3.039319|2.856398|3.184180|4.107819|6.594876|4.055013|7.954045|7.406626|0.044069|0.049868|0.046447|0.057508|0.072244|0.055997|0.215792|0.500000|
|1.626302|3.103612|1.990710|2.134696|2.521487|2.808740|2.495191|2.119976|3.500749|4.174159|4.938787|26.877294|6.741012|6.613866|5.658542|5.622358|4.976880|5.649784|8.874393|17.680080|9.029444|6.944352|6.663956|4.146997|3.213560|2.849127|2.988815|3.674809|4.600509|9.004257|6.902734|10.534562|15.075942|0.041601|0.045804|0.045235|0.055294|0.073429|0.054563|0.107958|0.124092|0.500000|
|2.004280|3.904858|2.600330|2.832945|3.554733|4.214455|3.531056|2.824865|4.896829|5.660408|6.794954|49.497040|12.529291|11.617722|9.361112|8.829914|5.628718|4.958938|5.629262|9.000753|17.761611|4.116849|4.550298|2.847115|2.373763|2.132645|2.185287|2.529734|2.968465|5.089363|3.950090|7.175714|8.614359|0.050386|0.055992|0.056007|0.071189|0.103358|0.070673|0.123970|0.107634|0.220089|0.500000|
|1.186455|2.218680|1.353498|1.402283|1.533836|1.630141|1.552245|1.415673|2.187755|2.662813|3.125406|13.071678|3.212358|3.128560|2.840279|2.423131|2.752989|3.398255|3.625050|2.979617|2.512310|4.749120|9.217952|8.893601|17.727678|8.860703|5.598918|4.878170|5.632329|5.972220|3.346018|7.144314|6.751964|0.031207|0.033878|0.032334|0.037297|0.043451|0.037811|0.071417|0.105020|0.081293|0.062636|0.500000|
|1.051362|1.949736|1.180681|1.225615|1.331083|1.398108|1.330410|1.224679|1.861037|2.294398|2.609244|11.137475|2.750772|2.724558|2.345459|1.959039|2.134854|2.519196|2.751740|2.416065|2.068803|3.472633|5.617973|5.675720|8.945383|17.704663|8.904279|5.624410|4.999194|5.016389|3.048189|6.921575|6.459895|0.027759|0.029923|0.028848|0.032868|0.037910|0.032770|0.055540|0.074413|0.068488|0.053133|0.213586|0.500000|
|1.042424|1.925271|1.168917|1.223757|1.335877|1.395008|1.313275|1.206022|1.822089|2.254485|2.524244|11.242390|2.776054|2.809622|2.325261|1.944596|2.060120|2.404526|2.730409|2.488815|2.110389|3.437020|4.987786|4.966429|5.625882|8.893996|17.709155|8.954223|5.704665|5.587457|3.630888|8.726085|8.026325|0.027449|0.029599|0.028830|0.032943|0.038419|0.032102|0.052826|0.068515|0.073021|0.055023|0.123576|0.215884|0.500000|
|1.160051|2.146030|1.317297|1.395436|1.547362|1.618575|1.497394|1.358195|2.064178|2.539356|2.850952|13.409117|3.292370|3.408707|2.765757|2.365431|2.459375|2.908367|3.521511|3.279525|2.668873|4.560391|5.856231|5.586672|4.879779|5.600691|8.871346|17.749497|8.850388|8.950144|6.323625|16.002376|14.384505|0.030315|0.032925|0.032259|0.037489|0.045016|0.035800|0.061301|0.079816|0.100160|0.069510|0.106292|0.123701|0.214392|0.500000|
|1.531238|2.856150|1.808107|1.973789|2.293398|2.419187|2.127453|1.864228|2.871332|3.431632|3.975387|21.710531|5.085273|5.712164|4.606692|4.295828|4.253947|5.089857|7.205593|7.518687|5.379827|7.209382|6.705128|4.540594|3.440692|3.142168|3.464726|4.561708|5.695032|12.620918|17.795921|21.735544|21.706133|0.039223|0.043655|0.042783|0.052466|0.068692|0.047839|0.097354|0.122143|0.227040|0.131935|0.083884|0.074159|0.084254|0.129862|0.500000|
1989.532737
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