| Title: | Mannich_R_initial_TS495_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490445 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C53H48N3O11PSi |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( wB97XD ) |
| Symmetry : | -- |
| Temperature | 298.15 K |
| Pressure | 1.00 atm |
| 117 | |||
|---|---|---|---|
| Mannich_R_initial_TS495_0 | |||
| C | 3.742726 | -2.823517 | 0.260616 |
| H | 4.971937 | -4.506150 | -0.224114 |
| C | 4.903267 | -3.415276 | -0.170093 |
| C | 4.741253 | -0.586271 | -0.060981 |
| C | 3.689856 | -1.400534 | 0.319214 |
| C | 3.413568 | 1.425331 | -0.593263 |
| C | 4.537251 | 0.891120 | 0.013996 |
| C | 3.883349 | 3.635207 | 0.221862 |
| C | 3.039264 | 2.796250 | -0.465135 |
| H | 3.627691 | 4.694396 | 0.325409 |
| O | 2.587115 | 0.604551 | -1.299877 |
| O | 2.514506 | -0.837713 | 0.718755 |
| P | 1.494297 | -0.309962 | -0.469341 |
| O | 0.469175 | 0.532542 | 0.220182 |
| O | 1.101430 | -1.416999 | -1.402166 |
| H | -1.199888 | 0.549665 | -0.124182 |
| H | -3.736793 | -1.208935 | -5.083092 |
| C | -3.434717 | -0.832602 | -4.101499 |
| C | -2.636788 | 0.122621 | -1.592446 |
| C | -2.550427 | -1.571119 | -3.317389 |
| C | -3.928962 | 0.383080 | -3.631176 |
| C | -3.526672 | 0.855029 | -2.384875 |
| C | -2.142240 | -1.114075 | -2.060971 |
| H | -2.163168 | -2.535908 | -3.654996 |
| H | -4.615728 | 0.979252 | -4.237521 |
| H | -3.897052 | 1.818579 | -2.023841 |
| N | -2.213436 | 0.625396 | -0.340788 |
| C | -3.067953 | 1.071138 | 0.603562 |
| H | -4.067627 | 1.301879 | 0.221532 |
| C | -2.602453 | 2.067481 | 1.604997 |
| C | -1.848314 | 4.003510 | 3.487426 |
| C | -3.506582 | 3.055994 | 2.012967 |
| C | -1.308601 | 2.062540 | 2.142525 |
| C | -0.942298 | 3.022252 | 3.084427 |
| C | -3.132893 | 4.022346 | 2.942709 |
| H | -4.511724 | 3.078763 | 1.582284 |
| H | -0.564758 | 1.339524 | 1.797968 |
| H | 0.070993 | 3.006770 | 3.496272 |
| H | -3.846839 | 4.795108 | 3.240831 |
| H | -1.552542 | 4.758302 | 4.221939 |
| O | -1.380092 | -1.898387 | -1.268788 |
| H | -0.376019 | -1.747729 | -1.372287 |
| C | 1.695286 | 3.219774 | -0.942333 |
| C | -3.585647 | -0.503491 | 1.840052 |
| C | -4.676318 | -0.898258 | 1.029001 |
| O | -5.776233 | -0.200531 | 1.089678 |
| Si | -7.250848 | -0.417691 | 0.177091 |
| C | -7.870343 | -2.158019 | 0.463374 |
| C | -6.902337 | -0.033892 | -1.612504 |
| C | -8.357574 | 0.856064 | 0.975065 |
| O | -4.721734 | -1.818262 | 0.100197 |
| C | -3.979654 | -3.049155 | 0.084417 |
| H | -8.906230 | -2.254986 | 0.090436 |
| H | -7.879212 | -2.404882 | 1.539809 |
| H | -7.249906 | -2.904672 | -0.059300 |
| H | -6.150832 | -0.719506 | -2.038298 |
| H | -6.521969 | 0.995537 | -1.731844 |
| H | -7.830360 | -0.121040 | -2.206986 |
| H | -9.353999 | 0.860183 | 0.497935 |
| H | -7.930994 | 1.869429 | 0.874245 |
| H | -8.496246 | 0.648883 | 2.050531 |
| H | -4.582858 | -3.730665 | -0.529512 |
| H | -3.885813 | -3.454533 | 1.101724 |
| H | -2.995691 | -2.899149 | -0.379210 |
| C | 2.483822 | -3.555437 | 0.569541 |
| C | 1.813182 | -4.242847 | -0.448187 |
| C | 0.525694 | -4.728801 | -0.249316 |
| C | -0.077027 | -4.531015 | 0.988423 |
| C | 0.586883 | -3.905286 | 2.041182 |
| C | 1.868687 | -3.420012 | 1.822210 |
| H | 2.272845 | -4.319517 | -1.435984 |
| H | -0.031394 | -5.208988 | -1.053742 |
| N | -1.472035 | -4.937688 | 1.173960 |
| H | 0.084986 | -3.775781 | 3.000375 |
| H | 2.383311 | -2.879166 | 2.619454 |
| C | 0.808371 | 3.813166 | -0.034889 |
| C | -0.516341 | 4.056190 | -0.379333 |
| C | -0.938566 | 3.717302 | -1.659294 |
| C | -0.070407 | 3.177958 | -2.605364 |
| C | 1.244868 | 2.927755 | -2.238505 |
| H | 1.141199 | 4.021634 | 0.985005 |
| H | -1.225062 | 4.466930 | 0.341710 |
| N | -2.346136 | 3.893610 | -2.018096 |
| H | -0.440665 | 2.933335 | -3.601569 |
| H | 1.922653 | 2.462959 | -2.956281 |
| O | -2.050272 | -5.443324 | 0.234656 |
| O | -1.989081 | -4.727555 | 2.254801 |
| O | -3.148564 | 4.041712 | -1.114768 |
| O | -2.643177 | 3.857879 | -3.192129 |
| C | 6.015455 | -2.633151 | -0.587573 |
| C | 5.930780 | -1.208572 | -0.565582 |
| C | 7.199801 | -3.252020 | -1.073584 |
| C | 8.247330 | -2.501296 | -1.547827 |
| H | 7.256726 | -4.344947 | -1.073967 |
| H | 9.150631 | -2.990020 | -1.923457 |
| C | 7.021091 | -0.461873 | -1.093036 |
| H | 6.952625 | 0.627564 | -1.126236 |
| C | 8.147600 | -1.089791 | -1.568134 |
| H | 8.970825 | -0.493427 | -1.971628 |
| C | 5.378601 | 1.761911 | 0.783218 |
| C | 5.065405 | 3.152476 | 0.844091 |
| C | 6.495153 | 1.293362 | 1.531393 |
| C | 7.284769 | 2.160905 | 2.247640 |
| H | 6.721866 | 0.225522 | 1.539475 |
| H | 8.136646 | 1.774708 | 2.814546 |
| C | 5.909801 | 4.026715 | 1.582608 |
| C | 7.000992 | 3.547356 | 2.264242 |
| H | 5.665009 | 5.093144 | 1.607501 |
| H | 7.640790 | 4.228984 | 2.831658 |
| C | -2.304421 | -1.306912 | 1.894164 |
| H | -2.416266 | -2.230426 | 2.488837 |
| H | -1.913650 | -1.566723 | 0.899239 |
| H | -1.531207 | -0.695796 | 2.389093 |
| C | -4.001367 | 0.082170 | 3.181541 |
| H | -3.142763 | 0.573584 | 3.664316 |
| H | -4.812206 | 0.819120 | 3.091299 |
| H | -4.343874 | -0.728327 | 3.852295 |
| Charge: | 0 |
| Multiplicity: | 1 |