Version2.4
2021-04-30T20:13:25Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
09-Jan-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc(c(c1)[C@H](c2ccc(c(c2)Cl)OC)O)F C52998829
RHF
6-31G(d)
(6D,7F)
Cc1ccc(c(c1)[C@H](c2ccc(c(c2)Cl)OC)O)F
C01[X(C15H14Cl1F1O2)]
93
C1
317
COc1ccc(cc1Cl)[C@@H](c1cc(C)ccc1F)O
COc1ccc(cc1Cl)[C@@H](c1cc(C)ccc1F)O
COc1ccc(cc1Cl)[C@H](O)c2cc(C)ccc2F
InChIKey=ISLSCCULZHTYIH-HNNXBMFYSA-N
InChI=1S/C15H14ClFO2/c1-9-3-5-13(17)11(7-9)15(18)10-4-6-14(19-2)12(16)8-10/h3-8,15,18H,1-2H3/t15-/m0/s1
InChI=1/C15H14ClFO2/c1-9-3-5-13(17)11(7-9)15(18)10-4-6-14(19-2)12(16)8-10/h3-8,15,18H,1-2H3/t15-/m0/s1
Cc1ccc(c(c1)[C@H](c2ccc(c(c2)Cl)OC)O)F
C01[X(C15H14Cl1F1O2)]
93
C01
317
COc1ccc(cc1Cl)[C@@H](c1cc(C)ccc1F)O
CO[C]1[CH][CH][C]([CH][C]1Cl)[C@@H]([C]1[CH][C]([CH][CH][C]1F)C)O
CO[C]1[CH][CH][C]([CH][C]1Cl)[C@H](O)[C]2[CH][C](C)[CH][CH][C]2F
InChIKey=ISLSCCULZHTYIH-HNNXBMFYSA-N
InChI=1S/C15H14ClFO2/c1-9-3-5-13(17)11(7-9)15(18)10-4-6-14(19-2)12(16)8-10/h3-8,15,18H,1-2H3/t15-/m0/s1
InChI=1/C15H14ClFO2/c1-9-3-5-13(17)11(7-9)15(18)10-4-6-14(19-2)12(16)8-10/h3-8,15,18H,1-2H3/t15-/m0/s1
1515.2731713796
-1284.7992853
1-A
6586.6262
73
244
317
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
0.12541 0.12916 0.15099 0.16012 0.20927 0.23241 0.24031 0.24435 0.26529 0.27068 0.29479 0.30040 0.30822 0.31093 0.31729 0.32040 0.32296 0.34138 0.34300 0.34991 0.36192 0.37401 0.39027 0.41066 0.42422 0.44534 0.45748 0.46990 0.48807 0.49503 0.51322 0.51877 0.53528 0.54481 0.56116 0.58586 0.60186 0.62966 0.64608 0.65043 0.68147 0.69185 0.70747 0.71730 0.72227 0.73244 0.73420 0.74974 0.75789 0.76850 0.77886 0.78723 0.79055 0.79788 0.80759 0.82268 0.82591 0.83360 0.84154 0.85682 0.86264 0.86630 0.87924 0.88875 0.90211 0.91595 0.92290 0.93278 0.94096 0.94574 0.95589 0.97321 1.00564 1.01810 1.02865 1.03806 1.05870 1.06213 1.07544 1.08409 1.09825 1.10359 1.12552 1.12840 1.13718 1.14351 1.14478 1.15694 1.16104 1.16322 1.16581 1.18110 1.18536 1.19009 1.19515 1.20099 1.20586 1.21402 1.22299 1.24664 1.26745 1.27692 1.29067 1.29530 1.30600 1.33943 1.35666 1.36364 1.37124 1.39003 1.39234 1.41430 1.43417 1.45898 1.46155 1.47653 1.48953 1.50183 1.51471 1.52385 1.57303 1.57715 1.58098 1.58915 1.62501 1.63200 1.63224 1.65143 1.66512 1.70264 1.71056 1.72355 1.73995 1.74861 1.76345 1.77354 1.77715 1.79056 1.79529 1.81271 1.84327 1.87370 1.89935 1.96073 1.97735 2.03896 2.05387 2.08340 2.09572 2.10001 2.11197 2.11644 2.12395 2.13773 2.15014 2.17705 2.18183 2.18538 2.22103 2.22328 2.24610 2.25463 2.26748 2.28366 2.29844 2.31693 2.32371 2.35740 2.36851 2.38973 2.40254 2.41707 2.42566 2.43875 2.44800 2.46926 2.47689 2.48179 2.49829 2.51793 2.52409 2.53929 2.57840 2.60164 2.60164 2.62093 2.63045 2.63900 2.66526 2.67353 2.68855 2.69815 2.71118 2.73082 2.73485 2.75175 2.77397 2.84198 2.86007 2.89743 2.91199 2.94452 2.97582 2.98938 3.02124 3.02193 3.02791 3.04122 3.07168 3.09999 3.14724 3.15703 3.18634 3.19866 3.22698 3.29020 3.31101 3.33213 3.35864 3.36640 3.50448 3.59395 3.61163 3.80426 3.83843 4.31414 4.46088 4.52522 4.52901 4.54734 4.55220 4.59208 4.65553 4.66763 4.71462 4.74780 4.78666 4.80445 4.86028 4.91506 4.98210 5.16663 5.20740 6.00837
11.81346
-0.4330 -2.4090 0.2025
2.4559
|XX|YY|ZZ|XY|XZ|YZ|
-105.3497 -115.2989 -112.9882 15.3862 -4.7080 1.1443
|XX|YY|ZZ|XY|XZ|YZ|
5.8626 -4.0866 -1.7760 15.3862 -4.7080 1.1443
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-50.6259 -10.3173 14.8671 -5.8530 -43.3734 -48.2262 -6.1423 -11.5523 1.7359 -5.6983
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-5788.7444 -1550.2950 -728.3877 232.4425 17.2164 1.2911 4.0120 -9.1540 16.9466 -1255.1052 -1140.6341 -383.2121 54.4776 10.8401 -28.0505
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280.06664
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|
16.9349 31.4685 35.4181 43.3525 80.8244 139.6021 155.9002 161.1037 183.5762 186.9166 202.5191 238.5548 274.4167 294.6291 327.2391 355.3238 375.3418 392.2494 398.0722 437.2124 464.9235 495.2391 500.2965 511.2838 548.2328 588.2822 623.4754 632.8070 689.6476 715.8163 750.9271 776.7588 800.5519 817.5571 856.0475 883.0394 928.8085 932.4361 984.0492 1015.7740 1030.1632 1042.8048 1074.2102 1076.9664 1101.0147 1150.6098 1175.5459 1178.9450 1205.5675 1216.0095 1228.4314 1246.2597 1285.5517 1294.2130 1300.1282 1315.2298 1336.2159 1340.8222 1352.9518 1393.4658 1408.3914 1431.5464 1446.8331 1488.6331 1553.6856 1566.3988 1576.5496 1579.9353 1629.9329 1632.1054 1644.3769 1651.7256 1658.7384 1681.9727 1685.9856 1771.7644 1800.4043 1812.4517 1823.1161 3204.2765 3212.5750 3220.2666 3257.2789 3277.4070 3279.6648 3337.1229 3367.0393 3377.6628 3397.0532 3399.9838 3405.2194 3410.6006 4105.6286
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1.0404 0.2217 0.8001 0.7955 3.0992 2.9531 0.5034 0.8340 1.7810 3.0597 1.6348 0.3585 0.8600 2.8703 2.8324 113.6519 55.3404 15.9011 1.5245 1.0918 1.1679 1.4127 6.5027 5.1929 12.3248 4.6520 9.2274 10.7978 15.2414 12.5924 20.8668 6.7082 10.2850 15.5032 3.2386 43.6218 45.7042 31.1253 12.5498 5.2151 5.6225 4.1601 1.3296 2.9565 1.7883 8.8674 3.4364 54.8489 109.9313 9.9773 20.7139 34.5178 14.3537 3.0634 1.7689 30.0173 10.0922 66.6963 76.0668 40.3998 9.9985 6.6105 365.9356 16.7294 63.8603 4.0510 1.8859 43.4780 42.9150 4.7773 7.4077 4.9323 36.8616 139.8321 138.0042 2.6482 4.5074 53.5635 2.8742 40.0315 49.7948 35.7324 29.7291 50.2889 26.7605 35.7005 16.5955 8.8061 10.7792 0.4165 1.5176 11.5625 60.6248
2.9201 0.6139 3.3302 3.7651 1.6409 0.6152 1.1962 0.9217 1.0155 1.1417 1.1045 2.1363 1.3596 1.1288 0.7162 2.7247 1.5380 3.0515 2.0046 6.7516 4.2975 0.9077 6.2817 1.4056 3.9624 1.9868 2.1652 2.0207 2.0754 4.1836 10.4077 1.8203 3.6896 3.3793 9.5787 15.6572 1.1939 1.7463 8.1420 13.0101 1.9531 1.7431 0.7277 0.7708 1.3160 3.0441 0.5856 2.8604 1.6554 2.9188 7.3915 2.4563 0.9055 4.6150 3.5462 7.5683 3.0045 8.1776 6.8774 12.9847 3.3657 2.7979 10.4516 3.7647 8.0748 9.2946 3.0438 3.7585 4.9572 21.8428 11.3657 24.3595 13.2952 1.0882 4.1742 9.4760 10.4412 62.6564 26.6969 138.5703 103.8867 68.5201 82.4561 47.0545 69.3437 125.2100 83.5643 54.6821 92.3287 88.2075 29.3686 128.2957 104.5373
0.7453 0.7499 0.7308 0.7359 0.7142 0.6422 0.7370 0.7274 0.7499 0.5332 0.7265 0.6166 0.5590 0.5385 0.1191 0.6552 0.7430 0.7462 0.5278 0.3069 0.2907 0.4870 0.2786 0.3648 0.5089 0.2668 0.6856 0.7438 0.5139 0.7405 0.1366 0.6449 0.0793 0.1000 0.0522 0.1656 0.7402 0.4123 0.2604 0.1021 0.3364 0.7331 0.7473 0.7463 0.6902 0.5436 0.7389 0.7249 0.6924 0.6522 0.5045 0.2462 0.4832 0.7494 0.7313 0.1943 0.6496 0.3405 0.1055 0.2267 0.2076 0.4631 0.1832 0.5952 0.6433 0.4459 0.6766 0.7359 0.6928 0.7459 0.7490 0.7487 0.6112 0.0416 0.4244 0.7286 0.6141 0.4956 0.6329 0.0242 0.0278 0.2052 0.7330 0.7493 0.7407 0.4972 0.4678 0.4470 0.2145 0.2533 0.2458 0.2039 0.3090
0.8541 0.8571 0.8445 0.8479 0.8333 0.7821 0.8486 0.8422 0.8571 0.6956 0.8416 0.7629 0.7171 0.7001 0.2128 0.7917 0.8525 0.8547 0.6909 0.4696 0.4505 0.6550 0.4358 0.5346 0.6745 0.4212 0.8135 0.8531 0.6789 0.8509 0.2404 0.7841 0.1470 0.1818 0.0992 0.2841 0.8507 0.5839 0.4132 0.1853 0.5035 0.8460 0.8554 0.8547 0.8167 0.7043 0.8498 0.8405 0.8182 0.7895 0.6706 0.3951 0.6515 0.8568 0.8448 0.3253 0.7876 0.5080 0.1908 0.3697 0.3439 0.6331 0.3096 0.7463 0.7830 0.6168 0.8071 0.8479 0.8185 0.8544 0.8565 0.8563 0.7587 0.0798 0.5959 0.8430 0.7609 0.6628 0.7752 0.0473 0.0541 0.3406 0.8459 0.8567 0.8510 0.6641 0.6374 0.6178 0.3532 0.4042 0.3946 0.3387 0.4722
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 6 6 1 6 6 6 6 6 6 17 8 6 8 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 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 15.99491 12.00000 15.99491 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
3161.1916 9543.9975 10747.9301
0.99920 0.03983 -0.00219 -0.03982 0.99919 0.00591 0.00243 -0.00582 0.99998
1
0.02740 0.00908 0.00806
0.57091 0.18910 0.16792
24.37 45.28 50.96 62.37 116.29 200.86 224.31 231.79 264.13 268.93 291.38 343.23 394.82 423.91 470.82 511.23 540.03 564.36 572.74 629.05 668.92 712.54 719.82 735.62 788.78 846.41 897.04 910.47 992.25 1029.90 1080.42 1117.58 1151.82 1176.28 1231.66 1270.50 1336.35 1341.57 1415.83 1461.47 1482.18 1500.36 1545.55 1549.51 1584.11 1655.47 1691.35 1696.24 1734.54 1749.57 1767.44 1793.09 1849.62 1862.08 1870.59 1892.32 1922.52 1929.14 1946.60 2004.89 2026.36 2059.68 2081.67 2141.81 2235.41 2253.70 2268.30 2273.17 2345.11 2348.24 2365.89 2376.46 2386.55 2419.98 2425.76 2549.17 2590.38 2607.71 2623.06 4610.24 4622.18 4633.25 4686.50 4715.46 4718.71 4801.38 4844.42 4859.70 4887.60 4891.82 4899.35 4907.09 5907.08
0.276314
0.293239
0.294183
0.228818
-1284.522971
-1284.506047
-1284.505102
-1284.570467
2.192353D-04
MUNgauss
RevisionA2.1
retrievium
30-Apr-2021
DUDE Cc1ccc(c(c1)[C@H](c2ccc(c(c2)Cl)OC)O)F C52998829
RHF
6-31G(d)
(6D,10F)
C1
280.066636
|X|Y|Z|
68.589669 35.357478 25.138135
39.357214
13
|36.858105|
|12.600980|36.858105|
|7.537518|13.752143|36.858105|
|5.006002|7.898454|13.727898|36.858105|
|4.462558|6.909262|8.025255|13.890416|36.858105|
|5.005180|7.841414|6.834979|7.874845|13.756798|36.858105|
|7.564766|13.669585|7.977994|6.897641|8.055691|13.757372|36.858105|
|3.760095|4.964884|4.424159|5.016204|7.574092|12.538966|7.469804|36.858105|
|3.287894|4.247314|4.015423|4.749606|7.120506|8.979874|5.750611|17.551984|0.500000|
|3.234801|4.061336|3.755312|4.257398|5.902915|7.532192|5.448349|12.504169|0.248973|36.858105|
|2.704005|3.321029|3.253295|3.820337|5.101373|5.464900|4.091726|7.514039|0.203544|13.805112|36.858105|
|2.383981|2.822292|2.782279|3.174112|3.911095|4.069239|3.320518|4.988524|0.132893|7.891888|13.712790|36.858105|
|2.393469|2.762857|2.662789|2.918832|3.466550|3.727928|3.225115|4.396334|0.110577|6.780050|7.909114|13.757009|36.858105|
|2.748039|3.159634|2.926227|3.108589|3.702336|4.246667|3.798076|5.012708|0.117006|7.913207|6.927082|7.978532|13.618370|36.858105|
|3.265481|3.900320|3.482484|3.700542|4.648872|5.884557|5.077983|7.529872|0.156269|13.671677|8.006196|6.901636|7.891387|13.858269|36.858105|
|2.577645|2.804340|2.565159|2.609817|2.935637|3.324333|3.220752|3.652728|0.087220|4.761340|4.243209|4.769395|7.005876|10.951033|7.072061|448.794386|
|2.104378|2.364636|2.298661|2.481030|2.831268|2.975940|2.669302|3.359950|0.086568|4.593911|5.201065|7.896052|14.225506|8.150839|5.282161|52.908911|73.516695|
|1.873056|2.099445|2.081582|2.271917|2.561388|2.610419|2.328781|2.912648|0.077826|3.778692|4.518431|6.736554|8.028838|5.240871|3.981016|35.739429|24.178938|36.858105|
|3.789122|4.628977|3.855830|4.002436|5.241062|8.071075|6.971907|13.570255|0.259019|7.884207|5.313244|4.024437|3.803863|4.516982|6.577733|28.627716|5.381567|2.611241|73.516695|
|3.397320|4.651254|5.302973|8.170572|14.231793|8.136374|5.311741|6.835781|0.209766|5.922769|5.935518|4.403061|3.638841|3.645761|4.376169|22.594228|5.263205|2.753472|8.232717|97.533100|
|17.542753|8.833191|5.914733|4.308619|3.997113|4.572065|6.660072|3.602786|0.086002|3.236739|2.686392|2.412169|2.480873|2.906200|3.417527|22.569669|3.901210|1.930112|6.545224|7.047089|0.500000|
|17.549804|8.834350|5.833856|4.278310|3.997773|4.610299|6.784864|3.638003|0.089545|3.057087|2.557002|2.246527|2.246703|2.572248|3.063110|19.430455|3.520591|1.769648|6.847084|7.052138|0.302244|0.500000|
|17.576969|8.836394|7.234196|4.741126|3.986775|4.156572|5.573451|3.200480|0.080058|2.817427|2.430957|2.173869|2.174500|2.444778|2.823136|18.567880|3.448115|1.748482|5.616953|7.034477|0.301953|0.301839|0.500000|
|6.966588|8.916097|17.712851|8.944763|5.693622|4.931942|5.655948|3.540112|0.091304|3.117484|2.780333|2.446684|2.363067|2.565583|2.953727|18.551296|3.706170|1.908618|5.655407|9.616429|0.153357|0.150164|0.221327|0.500000|
|4.069313|5.613894|8.835552|17.738264|8.994624|5.635589|4.966830|4.111778|0.112844|3.666530|3.478822|2.971857|2.707796|2.798522|3.205657|19.055381|4.169896|2.193069|5.937901|16.777400|0.099551|0.098723|0.112310|0.213628|0.500000|
|7.034514|8.909846|5.666078|4.967300|5.709476|8.993997|17.747131|6.953921|0.146607|5.220320|3.844592|3.181121|3.170770|3.845073|5.201769|26.976211|4.693960|2.279572|14.274898|9.625862|0.187602|0.194977|0.140852|0.124247|0.107804|0.500000|
|2.579062|3.182780|3.203338|3.879784|5.235206|5.232482|3.843061|6.955856|0.223474|8.941281|17.723056|8.958187|5.649778|4.980620|5.669360|27.483825|7.471275|3.926774|8.694021|15.334227|0.069818|0.068255|0.065138|0.076383|0.100401|0.098550|0.500000|
|2.137761|2.502405|2.514275|2.883441|3.457352|3.459464|2.865211|4.085729|0.114129|5.646706|8.952617|17.767568|8.912047|5.654584|4.971069|31.495546|12.567950|7.503268|6.002839|9.023712|0.059705|0.056169|0.054903|0.062387|0.076985|0.075928|0.217971|0.500000|
|3.688198|4.296026|3.626057|3.661068|4.446665|5.945296|5.749761|6.987611|0.141409|8.889391|5.673919|4.969680|5.638871|9.005708|17.751290|54.469883|7.607392|3.331053|12.670417|8.879256|0.110096|0.096584|0.086255|0.085302|0.086570|0.177435|0.124317|0.107877|0.500000|
|1.743481|1.923809|1.904220|2.049156|2.267312|2.311988|2.106286|2.535155|0.067595|3.175656|3.621693|4.912051|5.898987|4.405334|3.409996|33.335418|17.024235|17.655813|4.127624|5.401802|0.050165|0.045838|0.045465|0.049004|0.055154|0.057642|0.089290|0.146474|0.082174|0.500000|
|1.897822|2.146679|2.166958|2.399345|2.689476|2.666788|2.355258|2.912076|0.078514|3.736465|4.587664|6.741525|7.056879|4.761811|3.798137|31.734264|16.441362|17.567114|4.534101|6.617818|0.053991|0.049461|0.049528|0.055321|0.065158|0.062985|0.113619|0.224994|0.088355|0.299874|0.500000|
|1.795988|2.014517|1.993033|2.184043|2.485477|2.543930|2.251389|2.905619|0.079204|3.725684|4.579242|6.731125|7.031766|4.743955|3.784835|31.643274|16.438858|17.565180|4.662027|6.091370|0.051028|0.047569|0.046509|0.050669|0.058583|0.061492|0.113475|0.225791|0.088077|0.299935|0.298708|0.500000|
|3.209018|3.769976|3.251882|3.405819|4.342059|5.962902|5.198675|9.860445|0.227138|7.529472|5.395833|4.164597|3.935644|4.607757|6.428820|29.078027|5.573358|2.705346|35.736698|9.195135|0.087894|0.090838|0.076097|0.076535|0.081506|0.162975|0.137117|0.097215|0.184208|0.066674|0.072266|0.076714|0.500000|
1283.601665
-6059.312654
2112.823178
-137.184766
-2800.072577
1515.273280
-1284.799297
2.000933
BCE1FFFFFFFFFFF9
42E00FE68C2A6FFC
426C29E8697F037B
4113600000000000
37C16C2614EA0800
4200294A7C000000