| Title: | Hydroamination_S_initial_TS99_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490618 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS99_0 | |||
| C | -0.205524 | 4.643244 | -1.232885 |
| C | -1.642308 | 4.941415 | -1.465959 |
| C | -2.387245 | 5.272514 | -0.168420 |
| C | -1.475060 | 6.099835 | 0.766903 |
| H | -2.022923 | 4.004888 | -1.928085 |
| H | -3.303848 | 5.828681 | -0.416260 |
| H | -1.973454 | 7.010963 | 1.132721 |
| C | 0.802021 | 4.945535 | -2.255778 |
| C | 1.920679 | 4.103783 | -2.398888 |
| C | 0.678343 | 6.058794 | -3.111415 |
| C | 2.883232 | 4.372590 | -3.368167 |
| H | 2.065771 | 3.231992 | -1.756041 |
| C | 1.652269 | 6.335738 | -4.059962 |
| H | -0.173942 | 6.738408 | -3.027469 |
| C | 2.757729 | 5.488646 | -4.192134 |
| H | 3.738139 | 3.698100 | -3.461208 |
| H | 1.551536 | 7.213257 | -4.703334 |
| H | 3.521164 | 5.706328 | -4.944982 |
| C | 0.097837 | 3.598714 | -0.230020 |
| H | 1.133351 | 3.620758 | 0.131219 |
| H | -0.603840 | 3.593168 | 0.613913 |
| H | -5.588081 | -0.395543 | 5.084862 |
| C | -4.799333 | -0.811844 | 4.460493 |
| C | -3.545490 | -1.075429 | 5.301415 |
| H | -5.170462 | -1.727123 | 4.009219 |
| H | -4.575277 | -0.104690 | 3.667228 |
| C | -2.435297 | -1.645515 | 4.432496 |
| C | -3.142144 | 0.233182 | 5.984024 |
| C | -3.870179 | -2.108747 | 6.391923 |
| C | -1.944096 | 1.962728 | 2.042615 |
| C | -1.162316 | -1.092807 | 4.365155 |
| C | -2.658670 | -2.820237 | 3.717841 |
| H | -3.975382 | 0.607891 | 6.576094 |
| H | -2.883957 | 0.987688 | 5.246045 |
| H | -2.298998 | 0.077428 | 6.653363 |
| H | -4.644994 | -1.726056 | 7.053406 |
| H | -2.983342 | -2.321829 | 6.985084 |
| H | -4.220517 | -3.040594 | 5.956186 |
| C | -3.327433 | 1.994037 | 2.197704 |
| C | -1.106239 | 2.591004 | 2.950226 |
| H | -1.495270 | 1.433248 | 1.218646 |
| C | -0.131071 | -1.723224 | 3.691300 |
| H | -0.942547 | -0.159964 | 4.857998 |
| C | -1.639902 | -3.451278 | 3.037474 |
| H | -3.640735 | -3.270073 | 3.701198 |
| C | -4.252921 | 1.165342 | 1.405499 |
| C | -3.837103 | 2.770835 | 3.241302 |
| C | -1.611472 | 3.313224 | 4.026545 |
| H | -0.046513 | 2.458006 | 2.803240 |
| C | -0.343989 | -2.936772 | 3.047937 |
| H | 0.851384 | -1.278529 | 3.699544 |
| H | -1.853740 | -4.357741 | 2.489622 |
| C | -3.902453 | -0.154654 | 1.022696 |
| C | -5.546224 | 1.572927 | 1.161200 |
| C | -2.998081 | 3.430252 | 4.116605 |
| H | -4.903504 | 2.822183 | 3.403577 |
| C | -0.721328 | 3.960405 | 5.076021 |
| C | 0.738685 | -3.717108 | 2.434398 |
| O | -2.587053 | -0.599694 | 1.185406 |
| C | -4.830419 | -1.050221 | 0.534138 |
| H | -5.849651 | 2.577165 | 1.417951 |
| C | -6.501994 | 0.727292 | 0.566756 |
| H | -3.443649 | 4.010772 | 4.909787 |
| C | 0.711754 | 3.423446 | 5.017620 |
| C | -0.720566 | 5.480813 | 4.856406 |
| C | -1.261978 | 3.666763 | 6.484441 |
| C | 1.752696 | -3.124121 | 1.651901 |
| C | 0.769828 | -5.085715 | 2.582309 |
| P | -1.779960 | -0.712158 | -0.216569 |
| C | -6.148972 | -0.609956 | 0.247903 |
| C | -4.408600 | -2.459256 | 0.365649 |
| C | -7.819941 | 1.163953 | 0.308378 |
| H | 0.724130 | 2.355114 | 5.218928 |
| H | 1.319309 | 3.921679 | 5.770893 |
| H | 1.170770 | 3.579986 | 4.047277 |
| H | -0.311266 | 5.750416 | 3.885093 |
| H | -0.122544 | 5.969614 | 5.622432 |
| H | -1.732276 | 5.876330 | 4.913185 |
| H | -0.563481 | 4.039138 | 7.230609 |
| H | -1.381323 | 2.596365 | 6.630107 |
| H | -2.220539 | 4.146310 | 6.659983 |
| O | 1.784422 | -1.732343 | 1.491613 |
| C | 2.698285 | -3.864018 | 0.977730 |
| H | 0.025072 | -5.568681 | 3.198453 |
| C | 1.731944 | -5.887627 | 1.942114 |
| O | -2.743560 | -1.654610 | -1.113007 |
| N | -0.441691 | -1.420331 | 0.154744 |
| N | -1.765917 | 0.702586 | -0.964183 |
| C | -7.105376 | -1.438614 | -0.375810 |
| C | -5.014275 | -3.514701 | 1.101573 |
| C | -3.321132 | -2.728689 | -0.431978 |
| H | -8.088951 | 2.176949 | 0.569273 |
| C | -8.734447 | 0.327827 | -0.267763 |
| P | 1.107215 | -1.212558 | 0.116221 |
| C | 3.603986 | -3.173835 | 0.033843 |
| C | 2.703543 | -5.280993 | 1.102827 |
| C | 1.721685 | -7.292874 | 2.077850 |
| S | -2.062847 | 0.927060 | -2.499177 |
| H | -0.060751 | 2.630504 | -0.753461 |
| C | -8.368199 | -0.978315 | -0.628258 |
| H | -6.822573 | -2.442765 | -0.653387 |
| C | -6.097790 | -3.315416 | 1.982675 |
| C | -4.468326 | -4.820838 | 0.979901 |
| C | -2.754884 | -4.015760 | -0.551121 |
| H | -9.738698 | 0.670313 | -0.464513 |
| O | 1.643849 | -2.276944 | -0.971300 |
| N | 1.720823 | 0.222905 | -0.178366 |
| C | 3.036531 | -2.424644 | -0.975900 |
| C | 5.016181 | -3.290879 | 0.114394 |
| C | 3.596752 | -6.114643 | 0.396895 |
| H | 0.985386 | -7.741403 | 2.729299 |
| C | 2.612608 | -8.070887 | 1.394743 |
| O | -1.729789 | 2.309513 | -2.843761 |
| O | -1.551571 | -0.105678 | -3.381511 |
| H | -9.091640 | -1.617669 | -1.110610 |
| H | -6.509234 | -2.324405 | 2.095679 |
| C | -6.626767 | -4.358387 | 2.692619 |
| C | -5.045777 | -5.875511 | 1.719382 |
| C | -3.349127 | -5.037041 | 0.153377 |
| C | -1.571444 | -4.256639 | -1.386943 |
| S | 2.553882 | 1.218323 | 0.694979 |
| C | 3.806996 | -1.823054 | -2.001965 |
| C | 5.800238 | -2.743527 | -0.934301 |
| C | 5.666701 | -3.899458 | 1.208540 |
| C | 3.550847 | -7.474289 | 0.539553 |
| H | 4.323085 | -5.669108 | -0.264490 |
| H | 2.596033 | -9.145519 | 1.500411 |
| H | -7.453864 | -4.188528 | 3.366162 |
| C | -6.102021 | -5.651887 | 2.556598 |
| H | -4.628530 | -6.866562 | 1.613510 |
| H | -2.947382 | -6.037357 | 0.077910 |
| C | -1.459184 | -3.720833 | -2.665186 |
| C | -0.548799 | -5.085919 | -0.931368 |
| O | 1.879098 | 1.652138 | 1.917442 |
| O | 3.036774 | 2.308403 | -0.161688 |
| C | 5.168629 | -2.042292 | -1.977737 |
| C | 3.190097 | -1.003337 | -3.054447 |
| C | 7.203236 | -2.899964 | -0.887519 |
| C | 7.029744 | -4.004778 | 1.237993 |
| H | 5.070402 | -4.275118 | 2.026585 |
| H | 4.240070 | -8.097908 | -0.010604 |
| H | -6.534975 | -6.464056 | 3.121507 |
| C | -0.387995 | -4.050407 | -3.475490 |
| H | -2.220744 | -3.060143 | -3.047384 |
| C | 0.517348 | -5.406095 | -1.746073 |
| H | -0.583862 | -5.479929 | 0.074420 |
| H | 5.785017 | -1.652808 | -2.773658 |
| C | 3.889121 | 0.068653 | -3.606484 |
| C | 1.909245 | -1.256723 | -3.543096 |
| H | 7.794030 | -2.498359 | -1.697182 |
| C | 7.803655 | -3.517308 | 0.173132 |
| H | 7.519893 | -4.461217 | 2.084421 |
| C | 0.611248 | -4.916997 | -3.047546 |
| H | -0.358466 | -3.621522 | -4.463597 |
| H | 1.278897 | -6.064621 | -1.354763 |
| C | 3.329716 | 0.852370 | -4.597791 |
| H | 4.874753 | 0.315218 | -3.245090 |
| C | 1.350702 | -0.456663 | -4.518846 |
| H | 1.335305 | -2.087779 | -3.169025 |
| H | 8.877376 | -3.620254 | 0.208026 |
| C | 1.733221 | -5.393450 | -3.957647 |
| C | 2.045500 | 0.614910 | -5.072985 |
| H | 3.920806 | 1.661665 | -4.996633 |
| H | 0.339899 | -0.671245 | -4.823908 |
| C | -5.951999 | -0.133347 | -3.399175 |
| C | 1.522341 | -6.894632 | -4.210980 |
| C | 1.748359 | -4.670700 | -5.307822 |
| C | 3.095941 | -5.175682 | -3.290136 |
| C | 1.379978 | 1.471973 | -6.136090 |
| C | -6.676854 | 0.947838 | -2.912930 |
| C | -4.562253 | -0.169299 | -3.264360 |
| H | 2.295946 | -7.276854 | -4.874006 |
| H | 0.553286 | -7.066465 | -4.675057 |
| H | 1.558884 | -7.455253 | -3.280376 |
| H | 2.585130 | -5.033785 | -5.902031 |
| H | 1.869410 | -3.598303 | -5.174168 |
| H | 0.835491 | -4.861880 | -5.866874 |
| H | 3.169885 | -5.717960 | -2.352354 |
| H | 3.252084 | -4.119475 | -3.089779 |
| H | 3.892062 | -5.523100 | -3.946284 |
| C | 0.222184 | 2.235283 | -5.479621 |
| C | 2.339673 | 2.485365 | -6.768176 |
| C | 0.836364 | 0.572071 | -7.254931 |
| C | -6.014923 | 1.977761 | -2.250885 |
| C | -3.879639 | 0.868338 | -2.625490 |
| H | -0.324791 | 2.808009 | -6.226618 |
| H | 0.598334 | 2.922830 | -4.724466 |
| H | -0.466809 | 1.557074 | -4.984964 |
| H | 1.819776 | 3.038774 | -7.548100 |
| H | 3.192792 | 1.984210 | -7.220470 |
| H | 2.692634 | 3.202052 | -6.030843 |
| H | 0.052961 | -0.081112 | -6.884450 |
| H | 1.633824 | -0.042526 | -7.668342 |
| H | 0.419277 | 1.180332 | -8.055323 |
| C | -4.634696 | 1.917943 | -2.098940 |
| C | 5.175407 | 0.350925 | 0.358810 |
| C | 4.069955 | 0.379307 | 1.214654 |
| C | 6.402555 | -0.150540 | 0.781142 |
| C | 4.211823 | -0.164360 | 2.494632 |
| C | 6.526444 | -0.686052 | 2.056988 |
| C | 5.427196 | -0.703273 | 2.908487 |
| H | -1.175147 | 5.521627 | 1.653006 |
| H | -2.712749 | 4.353970 | 0.343153 |
| H | -1.774322 | 5.729024 | -2.223581 |
| N | -0.252282 | 6.439074 | 0.023778 |
| H | -0.444902 | 7.090481 | -0.740042 |
| S | 1.024121 | 7.228767 | 0.893209 |
| O | 0.533259 | 7.474282 | 2.234816 |
| O | 1.423710 | 8.296479 | -0.003264 |
| C | 2.333688 | 6.041907 | 0.985658 |
| C | 2.456589 | 5.278382 | 2.144313 |
| C | 3.260862 | 5.974677 | -0.055682 |
| C | 3.529994 | 4.403068 | 2.264021 |
| H | 1.729778 | 5.381261 | 2.952151 |
| C | 4.336067 | 5.104027 | 0.068468 |
| H | 3.146942 | 6.601932 | -0.942594 |
| C | 4.446424 | 4.340109 | 1.224211 |
| H | 3.650101 | 3.764634 | 3.138820 |
| H | 5.078039 | 4.996394 | -0.722409 |
| N | 5.573716 | 3.396574 | 1.340726 |
| O | 6.315775 | 3.287855 | 0.392049 |
| O | 5.682400 | 2.784790 | 2.381174 |
| F | 3.227778 | -0.174553 | 3.367051 |
| F | 5.547304 | -1.213495 | 4.123623 |
| F | 7.685442 | -1.162145 | 2.466396 |
| F | 5.120081 | 0.829504 | -0.866743 |
| F | 7.449646 | -0.104152 | -0.022892 |
| F | -7.982669 | 1.002781 | -3.086533 |
| F | -6.694561 | 3.013357 | -1.784971 |
| F | -4.061523 | 2.917060 | -1.440588 |
| F | -3.948983 | -1.212116 | -3.776233 |
| F | -6.582515 | -1.119195 | -4.014555 |
| Charge: |