| Title: | Hydroamination_S_initial_TS115_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490621 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS115_0 | |||
| C | -1.711740 | -4.427197 | 1.252536 |
| C | -3.045605 | -4.530055 | 1.909508 |
| C | -4.169460 | -4.877964 | 0.932632 |
| C | -3.670392 | -5.907361 | -0.105715 |
| H | -3.182738 | -3.524366 | 2.355932 |
| H | -5.025570 | -5.274471 | 1.499862 |
| H | -4.323561 | -6.794551 | -0.154848 |
| C | -0.504226 | -4.805974 | 1.990467 |
| C | 0.688250 | -4.098228 | 1.777239 |
| C | -0.498074 | -5.870092 | 2.918358 |
| C | 1.860106 | -4.453837 | 2.439131 |
| H | 0.735484 | -3.250277 | 1.097492 |
| C | 0.671287 | -6.232946 | 3.569400 |
| H | -1.406187 | -6.444426 | 3.123294 |
| C | 1.855863 | -5.526646 | 3.325209 |
| H | 2.768585 | -3.889245 | 2.220772 |
| H | 0.664661 | -7.070425 | 4.272000 |
| H | 2.781060 | -5.827484 | 3.826163 |
| C | -1.593319 | -3.489405 | 0.109301 |
| H | -0.690553 | -3.638261 | -0.499713 |
| H | -2.486196 | -3.477432 | -0.532853 |
| H | -5.359930 | 1.889809 | -4.952527 |
| C | -4.466544 | 2.063777 | -4.355358 |
| C | -3.231914 | 2.126405 | -5.263138 |
| H | -4.600516 | 2.990914 | -3.806281 |
| H | -4.368923 | 1.252620 | -3.639146 |
| C | -1.981785 | 2.387937 | -4.436087 |
| C | -3.159094 | 0.819965 | -6.057961 |
| C | -3.387749 | 3.286263 | -6.259452 |
| C | -4.694016 | -2.259604 | -1.848791 |
| C | -1.916244 | 3.528139 | -3.638192 |
| C | -0.853269 | 1.577556 | -4.477945 |
| H | -2.321954 | 0.829623 | -6.751916 |
| H | -4.072374 | 0.698280 | -6.637826 |
| H | -3.068389 | -0.033947 | -5.392284 |
| H | -4.262794 | 3.128118 | -6.886780 |
| H | -2.510800 | 3.352283 | -6.900059 |
| H | -3.503733 | 4.234889 | -5.742145 |
| C | -3.999771 | -1.050310 | -1.901255 |
| C | -4.393049 | -3.301281 | -2.708781 |
| H | -5.506452 | -2.382931 | -1.147215 |
| C | -0.760829 | 3.874266 | -2.971172 |
| H | -2.773742 | 4.177858 | -3.545175 |
| C | 0.311395 | 1.916083 | -3.810038 |
| H | -0.853166 | 0.668001 | -5.056514 |
| C | -4.511108 | 0.133030 | -1.191338 |
| C | -2.902808 | -0.982398 | -2.760734 |
| C | -3.372826 | -3.191707 | -3.648129 |
| H | -4.999743 | -4.192275 | -2.661498 |
| C | 0.387571 | 3.091031 | -3.071923 |
| H | -0.748681 | 4.766384 | -2.362186 |
| H | 1.172531 | 1.273075 | -3.894476 |
| C | -3.688941 | 1.223284 | -0.805705 |
| C | -5.871234 | 0.268103 | -1.004568 |
| C | -2.598314 | -2.034343 | -3.601362 |
| H | -2.307515 | -0.086527 | -2.813528 |
| C | -3.150183 | -4.201138 | -4.761717 |
| C | 1.633708 | 3.568149 | -2.455882 |
| O | -2.308115 | 1.149293 | -0.998013 |
| C | -4.219387 | 2.396359 | -0.307829 |
| H | -6.538983 | -0.506494 | -1.349572 |
| C | -6.442686 | 1.395043 | -0.388043 |
| H | -1.753278 | -1.922937 | -4.263055 |
| C | -4.099271 | -5.399504 | -4.677607 |
| C | -3.409394 | -3.469449 | -6.089751 |
| C | -1.714436 | -4.740824 | -4.738102 |
| C | 2.497268 | 2.716513 | -1.733570 |
| C | 1.978796 | 4.897639 | -2.548481 |
| P | -1.397118 | 1.067344 | 0.335811 |
| C | -5.606399 | 2.476570 | -0.012406 |
| C | -3.338251 | 3.571459 | -0.136759 |
| C | -7.830873 | 1.486086 | -0.145696 |
| H | -3.922275 | -5.968495 | -3.767598 |
| H | -3.913265 | -6.061381 | -5.520581 |
| H | -5.139984 | -5.086203 | -4.720696 |
| H | -3.344410 | -4.168186 | -6.920925 |
| H | -2.682283 | -2.678876 | -6.251001 |
| H | -4.402913 | -3.025220 | -6.090318 |
| H | -1.621804 | -5.471983 | -3.939277 |
| H | -0.985003 | -3.948865 | -4.592387 |
| H | -1.493557 | -5.241780 | -5.678337 |
| O | 2.198851 | 1.352339 | -1.631705 |
| C | 3.615532 | 3.181472 | -1.076630 |
| H | 1.350849 | 5.569233 | -3.116232 |
| C | 3.118736 | 5.421633 | -1.911743 |
| O | -2.003818 | 2.230222 | 1.286026 |
| N | 0.033207 | 1.415659 | -0.172238 |
| N | -1.681160 | -0.300404 | 1.113709 |
| C | -6.177898 | 3.577860 | 0.659451 |
| C | -3.591099 | 4.788713 | -0.828951 |
| C | -2.214946 | 3.456512 | 0.647848 |
| H | -8.463010 | 0.665067 | -0.450213 |
| C | -8.359869 | 2.579629 | 0.479653 |
| P | 1.509988 | 0.909531 | -0.234172 |
| C | 4.379437 | 2.247304 | -0.220991 |
| C | 3.945211 | 4.563039 | -1.139819 |
| C | 3.434831 | 6.795640 | -1.985488 |
| S | -2.066048 | -0.450468 | 2.639076 |
| H | -1.526555 | -2.470513 | 0.558128 |
| C | -7.522872 | 3.624007 | 0.902630 |
| H | -5.535453 | 4.380929 | 0.987174 |
| C | -4.680478 | 4.965589 | -1.707951 |
| C | -2.674133 | 5.860402 | -0.662771 |
| C | -1.279997 | 4.502550 | 0.803491 |
| H | -9.420385 | 2.639582 | 0.669758 |
| O | 2.312941 | 1.791228 | 0.854080 |
| N | 1.846075 | -0.621559 | -0.014557 |
| C | 3.698086 | 1.592315 | 0.782217 |
| C | 5.771076 | 2.024429 | -0.388692 |
| C | 5.025841 | 5.128148 | -0.429683 |
| H | 2.806478 | 7.436584 | -2.587261 |
| C | 4.502333 | 7.307691 | -1.304317 |
| O | -2.164409 | -1.876163 | 2.951784 |
| O | -1.296802 | 0.371740 | 3.553435 |
| H | -7.949076 | 4.465950 | 1.426294 |
| H | -5.369928 | 4.150451 | -1.864379 |
| C | -4.868148 | 6.150270 | -2.365780 |
| C | -2.904028 | 7.073180 | -1.347916 |
| C | -1.541578 | 5.687973 | 0.155013 |
| C | -0.073527 | 4.354777 | 1.626848 |
| S | 2.328644 | -1.786660 | -0.937313 |
| C | 4.339334 | 0.727995 | 1.702527 |
| C | 6.442512 | 1.210521 | 0.561033 |
| C | 6.500576 | 2.549360 | -1.476209 |
| C | 5.296427 | 6.466329 | -0.510867 |
| H | 5.641136 | 4.490761 | 0.186328 |
| H | 4.736179 | 8.360381 | -1.363025 |
| H | -5.705167 | 6.267313 | -3.038381 |
| C | -3.978283 | 7.218168 | -2.179156 |
| H | -2.204488 | 7.884372 | -1.206061 |
| H | -0.856979 | 6.516076 | 0.269369 |
| C | -0.104680 | 3.749164 | 2.878155 |
| C | 1.134150 | 4.895132 | 1.189185 |
| O | 1.463150 | -2.034777 | -2.090341 |
| O | 2.606578 | -2.949702 | -0.094436 |
| C | 5.707588 | 0.594673 | 1.590899 |
| C | 3.588121 | 0.010954 | 2.742108 |
| C | 7.836119 | 1.021914 | 0.430363 |
| C | 7.844305 | 2.321844 | -1.588895 |
| H | 5.979670 | 3.130151 | -2.222662 |
| H | 6.125884 | 6.884084 | 0.040624 |
| H | -4.145142 | 8.147899 | -2.702448 |
| C | 1.022298 | 3.733892 | 3.680214 |
| H | -1.014925 | 3.303464 | 3.246611 |
| C | 2.252827 | 4.871748 | 1.995154 |
| H | 1.200969 | 5.331948 | 0.202965 |
| H | 6.243789 | -0.011235 | 2.305534 |
| C | 4.007610 | -1.245026 | 3.175703 |
| C | 2.453085 | 0.553845 | 3.342172 |
| H | 8.345630 | 0.417367 | 1.165764 |
| C | 8.521397 | 1.566927 | -0.618494 |
| H | 8.392488 | 2.719060 | -2.429606 |
| C | 2.219381 | 4.310130 | 3.269689 |
| H | 0.940282 | 3.266237 | 4.647530 |
| H | 3.162239 | 5.315918 | 1.618135 |
| C | 3.331749 | -1.916762 | 4.177806 |
| H | 4.860158 | -1.719293 | 2.715379 |
| C | 1.769220 | -0.134498 | 4.322758 |
| H | 2.098584 | 1.529346 | 3.056018 |
| H | 9.584164 | 1.407390 | -0.717577 |
| C | 3.441765 | 4.403328 | 4.170088 |
| C | 2.197452 | -1.379456 | 4.775040 |
| H | 3.710560 | -2.878414 | 4.485916 |
| H | 0.873125 | 0.314259 | 4.719355 |
| C | -5.515680 | 1.658211 | 3.500694 |
| C | 3.658619 | 5.886279 | 4.510274 |
| C | 3.273725 | 3.622746 | 5.476942 |
| C | 4.682077 | 3.857133 | 3.452545 |
| C | 1.420323 | -2.080249 | 5.876288 |
| C | -6.499334 | 0.861346 | 2.927388 |
| C | -4.170078 | 1.294038 | 3.408863 |
| H | 4.516748 | 5.999897 | 5.169704 |
| H | 2.781498 | 6.290536 | 5.011485 |
| H | 3.836107 | 6.469852 | 3.610461 |
| H | 4.187907 | 3.698525 | 6.063048 |
| H | 3.085210 | 2.570181 | 5.278719 |
| H | 2.460484 | 4.026736 | 6.075112 |
| H | 4.887290 | 4.402532 | 2.536114 |
| H | 4.541168 | 2.809241 | 3.203500 |
| H | 5.553446 | 3.943267 | 4.099236 |
| C | 1.277502 | -1.133370 | 7.076839 |
| C | 0.030356 | -2.441941 | 5.337414 |
| C | 2.105254 | -3.361032 | 6.362567 |
| C | -6.134401 | -0.279716 | 2.218076 |
| C | -3.790005 | 0.135226 | 2.729458 |
| H | 0.779623 | -1.643430 | 7.899344 |
| H | 0.689688 | -0.259233 | 6.815940 |
| H | 2.256993 | -0.803265 | 7.417746 |
| H | -0.573257 | -2.892413 | 6.123578 |
| H | 0.112621 | -3.149892 | 4.515416 |
| H | -0.488290 | -1.566404 | 4.958640 |
| H | 3.104651 | -3.150734 | 6.737080 |
| H | 2.167338 | -4.095311 | 5.563330 |
| H | 1.524887 | -3.797181 | 7.173688 |
| C | -4.791330 | -0.621499 | 2.119610 |
| C | 5.115373 | -1.602520 | -0.897394 |
| C | 3.944727 | -1.315905 | -1.607649 |
| C | 6.369236 | -1.302206 | -1.423178 |
| C | 4.067713 | -0.701128 | -2.857868 |
| C | 6.471734 | -0.676793 | -2.659714 |
| C | 5.318516 | -0.367263 | -3.372500 |
| H | -3.629041 | -5.473300 | -1.114261 |
| H | -4.528095 | -3.976351 | 0.415918 |
| H | -3.014999 | -5.233379 | 2.755290 |
| N | -2.295384 | -6.296201 | 0.244027 |
| H | -2.275912 | -6.887962 | 1.076724 |
| S | -1.458993 | -7.226574 | -0.960411 |
| O | -2.051175 | -6.852805 | -2.229024 |
| O | -1.481048 | -8.590494 | -0.467003 |
| C | 0.200369 | -6.622846 | -0.885677 |
| C | 0.590869 | -5.624526 | -1.777757 |
| C | 1.085348 | -7.198268 | 0.024909 |
| C | 1.906466 | -5.180577 | -1.755686 |
| H | -0.118509 | -5.194547 | -2.486614 |
| C | 2.393023 | -6.725934 | 0.068662 |
| H | 0.758847 | -8.001455 | 0.688167 |
| C | 2.773723 | -5.728696 | -0.820491 |
| H | 2.237880 | -4.385680 | -2.421671 |
| H | 3.115355 | -7.117635 | 0.785085 |
| N | 4.149964 | -5.205762 | -0.742589 |
| O | 4.772196 | -5.440459 | 0.267713 |
| O | 4.565943 | -4.588693 | -1.696048 |
| F | 3.024899 | -0.421727 | -3.608755 |
| F | 5.415038 | 0.222290 | -4.553901 |
| F | 7.656746 | -0.393946 | -3.164072 |
| F | 5.097992 | -2.178658 | 0.285704 |
| F | 7.462806 | -1.630605 | -0.756738 |
| F | -7.771487 | 1.180381 | 3.059685 |
| F | -7.062082 | -1.041739 | 1.660208 |
| F | -4.496908 | -1.713922 | 1.424810 |
| F | -3.302536 | 2.087767 | 3.994202 |
| F | -5.861589 | 2.752261 | 4.156991 |
| Charge: |