Version2.4
2021-04-30T03:10:38Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
11-Jan-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1cc(c(c(c1)Cl)Oc2ccc(cc2)[C@@H](C[NH3+])O)Cl C32179951
RHF
6-31G(d)
(6D,7F)
c1cc(c(c(c1)Cl)Oc2ccc(cc2)[C@@H](C[NH3+])O)Cl
C01[X(C14H14Cl2N1O2)]
93
C1
321
[NH3+]C[C@H](c1ccc(cc1)Oc1c(Cl)cccc1Cl)O
[NH3+]C[C@H](c1ccc(cc1)Oc1c(Cl)cccc1Cl)O
[NH3+]C[C@@H](O)c1ccc(Oc2c(Cl)cccc2Cl)cc1
InChIKey=RETCQHXVBGSKSW-CYBMUJFWSA-O
InChI=1S/C14H13Cl2NO2/c15-11-2-1-3-12(16)14(11)19-10-6-4-9(5-7-10)13(18)8-17/h1-7,13,18H,8,17H2/p+1/t13-/m1/s1
InChI=1/C14H13Cl2NO2/c15-11-2-1-3-12(16)14(11)19-10-6-4-9(5-7-10)13(18)8-17/h1-7,13,18H,8,17H2/p+1/t13-/m1/s1/fC14H14Cl2NO2/h17H/q+1
c1cc(c(c(c1)Cl)Oc2ccc(cc2)[C@@H](C[NH3+])O)Cl
C01[X(C14H14Cl2N1O2)]
93
C01
321
[NH3+]C[C@H](c1ccc(cc1)Oc1c(Cl)cccc1Cl)O
[NH3]C[C@H]([C]1[CH][CH][C]([CH][CH]1)O[C]1[C]([CH][CH][CH][C]1Cl)Cl)O
[NH3]C[C@@H](O)[C]1[CH][CH][C]([CH][CH]1)O[C]2[C](Cl)[CH][CH][CH][C]2Cl
InChIKey=SCDSXEMJWOTMGI-CYBMUJFWSA-N
InChI=1S/C14H14Cl2NO2/c15-11-2-1-3-12(16)14(11)19-10-6-4-9(5-7-10)13(18)8-17/h1-7,13,18H,8H2,17H3/t13-/m1/s1
InChI=1/C14H14Cl2NO2/c15-11-2-1-3-12(16)14(11)19-10-6-4-9(5-7-10)13(18)8-17/h1-7,13,18H,8H2,17H3/t13-/m1/s1
1640.9347314244
-1661.214334
1-A
7772.7552
77
244
321
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
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11.30706
-22.0552 2.6453 -4.1487
22.5973
|XX|YY|ZZ|XY|XZ|YZ|
47.2864 -116.2646 -112.2814 -16.7041 1.7378 -3.8517
|XX|YY|ZZ|XY|XZ|YZ|
107.7062 -55.8447 -51.8615 -16.7041 1.7378 -3.8517
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-893.9366 -1.1819 0.4301 -56.1938 131.9343 -141.5695 -39.1098 1.8387 -15.8046 16.7895
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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298.04016
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
20.6808 24.6221 55.3312 62.6554 74.9629 93.1001 121.4178 187.0312 196.2368 224.8276 228.5866 249.1886 281.6934 301.7809 331.1678 349.7052 382.0837 395.4073 438.4114 457.6140 463.9293 480.1161 556.7767 580.8666 585.2486 592.6564 607.6353 655.5167 678.4586 714.3021 795.8326 811.1175 865.6440 865.9934 889.2649 898.5137 929.4680 939.3818 947.7473 965.5733 971.3869 1023.7125 1041.7285 1085.5879 1101.8199 1107.7598 1120.2367 1132.2365 1180.4351 1195.5648 1200.3572 1212.4210 1221.4104 1239.6821 1291.4934 1294.2777 1299.9682 1331.7920 1350.7943 1352.9430 1393.5949 1426.7702 1449.2287 1459.9652 1496.9994 1521.1612 1572.6251 1598.1234 1616.8237 1625.1695 1629.4699 1667.5715 1690.9347 1773.7794 1777.9789 1778.8800 1812.3657 1816.7058 1835.6281 3200.6290 3301.1835 3359.2806 3369.2939 3372.1332 3390.9467 3410.2435 3410.5148 3412.7116 3415.9350 3614.1877 3713.6700 3744.9455 4083.8090
6.6227 5.2270 4.7903 4.5186 5.4101 6.6967 3.0164 7.1967 5.5904 2.2173 4.6940 1.5491 7.6730 7.5357 4.7749 4.1542 2.0572 1.8432 7.1929 5.8564 3.0233 5.4569 4.3946 2.9117 5.9659 5.3826 2.8996 5.2935 5.9902 6.6554 3.8931 4.5568 8.2343 2.9374 1.7500 2.9039 2.5305 1.2465 1.5516 5.2706 2.1634 1.9544 1.3553 1.3362 1.3484 2.7072 1.3362 1.8255 2.1072 1.6379 5.1740 1.8313 6.2152 2.4484 1.5365 1.3114 2.4277 2.4556 3.0268 1.5621 1.3559 4.0311 1.3276 1.2041 1.3329 1.4150 1.6242 2.2132 2.2030 3.9419 1.0885 1.1772 2.5398 6.6929 6.0337 6.2064 5.2717 1.0526 1.0455 1.0865 1.0602 1.0916 1.0934 1.1122 1.0901 1.0942 1.0952 1.0942 1.0980 1.0361 1.0908 1.0954 1.0673
0.0017 0.0019 0.0086 0.0105 0.0179 0.0342 0.0262 0.1483 0.1268 0.0660 0.1445 0.0567 0.3587 0.4044 0.3085 0.2993 0.1769 0.1698 0.8146 0.7226 0.3834 0.7411 0.8027 0.5788 1.2039 1.1139 0.6308 1.3402 1.6246 2.0007 1.4527 1.7664 3.6354 1.2979 0.8153 1.3813 1.2880 0.6481 0.8212 2.8952 1.2028 1.2068 0.8665 0.9278 0.9645 1.9573 0.9879 1.3788 1.7300 1.3793 4.3924 1.5860 5.4630 2.2169 1.5100 1.2943 2.4171 2.5662 3.2540 1.6847 1.5515 4.8349 1.6428 1.5121 1.7599 1.9291 2.3667 3.3304 3.3930 6.1341 1.7028 1.9288 4.2787 12.4069 11.2379 11.5714 10.2022 2.0469 2.0756 6.5574 6.8071 7.2579 7.3133 7.4517 7.3854 7.4975 7.5058 7.5087 7.5486 7.9740 8.8638 9.0515 10.4875
6.1769 2.7539 6.0174 0.2288 6.8022 1.8818 5.3148 5.3229 2.2054 1.5661 0.0024 2.3227 7.1194 9.3620 8.3232 7.8110 88.9625 114.9255 4.3484 10.6641 3.3005 1.1116 0.7551 17.7552 8.6145 0.0011 7.2274 6.1601 2.8363 0.4140 2.1380 2.3962 73.8564 30.1473 29.5222 12.0419 54.6315 0.1166 45.1462 37.1055 9.3807 19.1973 0.0011 0.7141 0.1306 5.5731 0.8160 118.1646 4.0647 13.1027 0.6076 12.2014 6.8447 40.2997 6.7584 61.2986 0.2481 0.3331 21.0218 9.9956 93.8293 519.1953 13.0147 20.2219 19.7968 10.5193 9.9214 23.6160 46.3040 287.2917 9.9903 273.2680 173.0542 18.9153 15.4451 9.7158 134.0721 60.3272 52.1583 38.1882 2.4286 14.4153 6.7602 2.5281 2.9182 0.2358 0.6676 3.1381 2.6594 86.5173 160.3658 116.7118 122.2675
2.0380 3.3318 5.5186 5.0307 1.5156 0.3719 0.2073 0.7921 1.1599 1.0302 2.2303 0.2184 3.6443 0.4104 2.2101 2.9309 4.4664 2.9787 5.3317 1.6790 0.1888 7.3507 0.9915 0.7153 1.2842 0.4110 1.1975 3.5571 9.4705 2.9460 1.3609 1.0468 0.2365 1.9014 13.4420 17.2052 6.3659 2.0966 5.5364 4.0862 20.0226 9.9192 0.6641 1.4445 0.2321 0.5646 0.1815 3.1568 15.9654 2.4057 25.3805 0.6768 6.6633 2.5374 0.5851 15.4484 2.5022 16.0965 22.1378 0.1212 6.7064 6.2266 6.6624 3.9278 3.7214 3.4676 4.2639 3.4052 1.0451 0.3135 8.0493 1.7083 0.4031 13.4138 14.2380 7.1174 118.4613 6.1374 6.1220 70.8307 48.3112 82.5194 52.8508 24.6781 68.4428 72.4780 115.1139 69.2654 202.2058 62.2636 39.1481 57.4644 54.0491
0.7498 0.7500 0.7336 0.7250 0.7488 0.6225 0.2019 0.4288 0.6795 0.7429 0.7500 0.7303 0.5414 0.6129 0.7346 0.5765 0.2725 0.1610 0.7312 0.1961 0.6313 0.2032 0.5969 0.4619 0.6724 0.7498 0.6039 0.1228 0.5355 0.0764 0.3786 0.3168 0.2708 0.0707 0.0186 0.1238 0.7406 0.7461 0.1699 0.7491 0.2756 0.5243 0.7500 0.7437 0.6326 0.5565 0.7420 0.6942 0.0867 0.1608 0.7499 0.7273 0.4131 0.4679 0.7487 0.0879 0.7125 0.2021 0.0651 0.7436 0.3250 0.7355 0.6611 0.5917 0.5265 0.6862 0.5293 0.2112 0.7499 0.7411 0.6212 0.4230 0.4622 0.7499 0.7495 0.7244 0.4808 0.7498 0.7307 0.2494 0.0760 0.3704 0.4167 0.7402 0.6291 0.7491 0.2204 0.2301 0.1160 0.0131 0.4190 0.6787 0.2764
0.8570 0.8571 0.8464 0.8406 0.8564 0.7673 0.3359 0.6002 0.8092 0.8525 0.8571 0.8441 0.7025 0.7600 0.8470 0.7314 0.4283 0.2774 0.8447 0.3279 0.7740 0.3377 0.7476 0.6319 0.8041 0.8570 0.7530 0.2188 0.6975 0.1420 0.5493 0.4812 0.4262 0.1320 0.0366 0.2203 0.8510 0.8546 0.2905 0.8566 0.4321 0.6879 0.8571 0.8530 0.7750 0.7151 0.8519 0.8195 0.1595 0.2771 0.8571 0.8421 0.5846 0.6375 0.8563 0.1616 0.8321 0.3363 0.1222 0.8530 0.4905 0.8476 0.7960 0.7435 0.6898 0.8139 0.6922 0.3488 0.8571 0.8513 0.7664 0.5945 0.6322 0.8571 0.8568 0.8402 0.6494 0.8570 0.8444 0.3992 0.1413 0.5405 0.5883 0.8507 0.7723 0.8565 0.3612 0.3742 0.2078 0.0260 0.5906 0.8086 0.4331
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
6 6 6 6 6 6 17 8 6 6 6 6 6 6 6 1 6 7 1 1 1 8 17 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 1.00783 1.00783 1.00783 15.99491 34.96885 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
3188.8289 11819.0764 13269.0893
0.99999 -0.00405 -0.00320 0.00401 0.99991 -0.01241 0.00325 0.01240 0.99992
1
0.02716 0.00733 0.00653
0.56596 0.15270 0.13601
29.75 35.43 79.61 90.15 107.85 133.95 174.69 269.10 282.34 323.48 328.89 358.53 405.29 434.20 476.48 503.15 549.73 568.90 630.78 658.40 667.49 690.78 801.08 835.74 842.04 852.70 874.25 943.14 976.15 1027.72 1145.03 1167.02 1245.47 1245.97 1279.45 1292.76 1337.30 1351.56 1363.60 1389.24 1397.61 1472.89 1498.81 1561.92 1585.27 1593.82 1611.77 1629.04 1698.38 1720.15 1727.05 1744.40 1757.34 1783.63 1858.17 1862.18 1870.36 1916.15 1943.49 1946.58 2005.07 2052.80 2085.12 2100.56 2153.85 2188.61 2262.66 2299.34 2326.25 2338.26 2344.44 2399.26 2432.88 2552.07 2558.12 2559.41 2607.59 2613.83 2641.06 4604.99 4749.67 4833.26 4847.66 4851.75 4878.82 4906.58 4906.97 4910.13 4914.77 5200.01 5343.14 5388.14 5875.69
0.279758
0.296406
0.297350
0.232550
-1660.934576
-1660.917928
-1660.916984
-1660.981784
2.173403D-04
MUNgauss
RevisionA2.1
retrievium
30-Apr-2021
DUDE c1cc(c(c(c1)Cl)Oc2ccc(cc2)[C@@H](C[NH3+])O)Cl C32179951
RHF
6-31G(d)
(6D,10F)
C1
298.040159
|X|Y|Z|
35.501182 24.060224 77.026078
40.370124
13
|36.858105|
|13.772291|36.858105|
|7.969207|13.775550|36.858105|
|6.865967|7.910732|13.725677|36.858105|
|7.967631|6.884388|7.964713|13.724412|36.858105|
|13.772201|7.934483|6.886223|7.911746|13.774853|36.858105|
|4.779440|4.232669|4.773890|7.042021|10.988608|7.057007|448.794386|
|4.609505|5.220615|7.987473|14.008811|7.987688|5.220988|51.731182|73.516695|
|3.793953|4.219669|5.855412|8.030271|5.860852|4.221939|43.636506|25.045936|36.858105|
|3.008804|3.294533|4.275037|5.300637|4.289742|3.301366|35.080163|14.620710|13.715131|36.858105|
|2.575630|2.782707|3.429801|4.003429|3.439829|2.788146|28.678243|9.439554|7.964692|13.828498|36.858105|
|2.572390|2.761629|3.323998|3.784230|3.327315|2.763635|27.270979|8.204604|6.856304|7.909402|13.686216|36.858105|
|3.018694|3.248128|3.934178|4.499616|3.931019|3.246517|30.845267|9.259933|7.971867|6.888602|7.963983|13.722523|36.858105|
|3.805556|4.171170|5.411837|6.676695|5.401639|4.166789|39.409179|13.992022|13.744564|7.910411|6.871391|7.891502|13.766157|36.858105|
|2.164491|2.296480|2.657827|2.920719|2.656929|2.295964|21.962160|6.007956|4.442426|5.026543|7.565339|12.616811|7.552869|5.013138|36.858105|
|2.001156|2.112037|2.435094|2.687115|2.463904|2.130872|20.764439|5.584851|4.004190|4.802131|7.338253|8.940910|5.621733|4.200403|17.512540|0.500000|
|2.046464|2.207080|2.528218|2.664028|2.390602|2.113465|19.024506|5.343213|3.787269|4.123627|5.527389|7.608960|5.931593|4.275670|12.478212|0.247098|36.858105|
|1.785660|1.897773|2.119412|2.217754|2.041408|1.840995|16.437167|4.342439|2.943886|3.161458|3.996779|4.998827|4.235795|3.271796|7.730332|0.192065|12.598349|53.358707|
|1.679434|1.777998|1.984602|2.087802|1.930182|1.738437|15.725944|4.118089|2.762121|3.040752|3.861571|4.549435|3.736968|2.974608|6.898526|0.200320|9.029536|25.665384|0.500000|
|1.715991|1.831539|2.027322|2.086351|1.917767|1.749304|15.233262|4.031281|2.680945|2.830149|3.441441|4.160522|3.713840|2.972695|5.668594|0.142582|9.004098|25.674508|0.324427|0.500000|
|1.789479|1.880598|2.082648|2.194198|2.050195|1.856559|16.666301|4.249116|2.874437|3.026551|3.773461|4.837210|4.263234|3.259737|7.453944|0.179148|9.220414|25.572565|0.324502|0.321100|0.500000|
|2.090068|2.172801|2.450000|2.687777|2.530818|2.228872|21.207361|5.310853|3.776129|3.976991|5.232955|7.769284|6.492582|4.450653|13.541604|0.258418|8.263206|9.987991|0.175596|0.151939|0.250090|73.516695|
|4.779159|7.056276|10.983004|7.040464|4.772915|4.232529|28.310733|11.453862|5.425599|4.334979|3.547249|3.389193|3.848988|4.926206|2.738068|0.069813|2.709642|3.048449|0.058202|0.060169|0.059853|4.351220|448.794386|
|17.740030|8.938416|5.663737|4.950123|5.663147|8.938451|31.658352|6.504869|3.134597|2.574730|2.256633|2.270061|2.630003|3.185590|1.952959|0.050360|1.862822|2.244145|0.043144|0.044271|0.046021|3.387185|31.656455|0.500000|
|8.892410|17.757146|8.956337|5.645108|4.961113|5.640113|27.438996|7.511500|3.584744|2.912856|2.519722|2.515160|2.915106|3.586989|2.135245|0.054657|2.093671|2.471206|0.047228|0.049155|0.049786|3.594396|54.111920|0.214409|0.500000|
|8.892717|5.640204|4.962069|5.645678|8.957234|17.757213|54.115917|7.511988|3.587200|2.921241|2.526907|2.517866|2.913062|3.582066|2.134517|0.055415|1.956634|2.354076|0.045553|0.045642|0.048769|3.740432|27.438263|0.214421|0.123865|0.500000|
|2.871821|3.134959|4.025759|4.932513|4.047440|3.145252|33.572171|13.533409|8.958801|17.752663|8.890721|5.622083|4.963144|5.650749|4.088523|0.113688|3.483942|3.786816|0.075774|0.070069|0.073696|5.919043|33.143365|0.068665|0.077476|0.077834|0.500000|
|2.272698|2.438101|2.935576|3.350104|2.947586|2.445038|24.937205|7.637462|5.666606|8.991334|17.696769|8.875067|5.647347|4.949760|6.994734|0.224078|5.270032|5.442194|0.112361|0.095101|0.102917|8.598994|24.685412|0.056064|0.062142|0.062407|0.215350|0.500000|
|2.882515|3.059213|3.544494|3.896597|3.542045|3.057806|27.596349|7.469515|5.672491|4.959622|5.648487|8.895086|17.709195|8.979054|6.977596|0.141187|5.942455|6.068801|0.105558|0.109782|0.129951|12.607128|27.636975|0.071028|0.077438|0.077386|0.107691|0.123869|0.500000|
|4.520389|4.920993|6.201865|7.363408|6.171550|4.906303|40.873847|12.530116|8.889552|5.629877|4.954882|5.633111|8.933326|17.764342|4.093396|0.096611|3.663801|3.986525|0.073710|0.075454|0.082082|6.864984|41.180110|0.103382|0.114897|0.114469|0.124242|0.107533|0.217240|0.500000|
|1.998586|2.180209|2.516798|2.625370|2.320790|2.048647|18.309977|5.336864|3.728999|4.204635|5.587952|6.668985|5.128302|3.988651|8.723281|0.215495|17.655685|12.262365|0.220619|0.212517|0.180226|10.359580|22.312451|0.050497|0.057799|0.052439|0.101021|0.155589|0.134586|0.094646|0.500000|
|2.177407|2.365856|2.699423|2.796132|2.494889|2.224100|19.388001|5.483782|3.875470|3.970659|4.974493|7.009319|6.486133|4.617379|8.816264|0.173874|17.656496|12.408891|0.179606|0.224463|0.218584|12.900492|23.316703|0.055054|0.062618|0.056867|0.092333|0.124557|0.196305|0.112722|0.299284|0.500000|
|2.144694|2.198071|2.473134|2.768711|2.658619|2.325830|22.940750|5.468622|3.878437|4.055012|5.208539|7.350131|6.404643|4.548270|9.730074|0.220448|6.019684|7.367458|0.138034|0.119624|0.176929|35.636295|19.346931|0.054208|0.056278|0.061461|0.094430|0.132504|0.188819|0.109863|0.130416|0.153032|0.500000|
1659.880983
-7187.284806
2381.072541
-155.817912
-3302.149194
1640.934850
-1661.214344
2.000803
3D01FFFFFFFFFFFC
42F64BEF1748CFFD
428269A60FECDA01
40FB800000000001
37B16C2614EA0800
4205E2BEBBFFFFFF