| Title: | Mannich_S_second_TS74 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490170 |
| 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_S_second_TS74 | |||
| C | -2.910666 | -2.482905 | 1.194909 |
| H | -4.331602 | -3.977936 | 1.757444 |
| C | -4.172338 | -2.922503 | 1.515251 |
| C | -3.802185 | -0.215816 | 0.796481 |
| C | -2.738311 | -1.100755 | 0.871874 |
| C | -2.530735 | 1.915432 | 0.758117 |
| C | -3.554275 | 1.144627 | 0.234065 |
| C | -2.885420 | 3.667985 | -0.851570 |
| C | -2.141863 | 3.168661 | 0.191572 |
| H | -2.626907 | 4.638471 | -1.286937 |
| O | -1.840692 | 1.453878 | 1.830218 |
| O | -1.492562 | -0.672092 | 0.555858 |
| P | -0.647532 | 0.322600 | 1.613444 |
| O | 0.448803 | 0.875194 | 0.739996 |
| O | -0.400265 | -0.325298 | 2.920988 |
| H | 1.923985 | -0.025551 | 0.945275 |
| H | 6.298456 | -0.018576 | 4.872934 |
| C | 5.581703 | -0.135496 | 4.055611 |
| C | 3.744397 | -0.404361 | 1.957648 |
| C | 4.733701 | 0.920980 | 3.730178 |
| C | 5.502353 | -1.336692 | 3.353543 |
| C | 4.577503 | -1.467478 | 2.319971 |
| C | 3.808706 | 0.797429 | 2.690577 |
| H | 4.785889 | 1.866153 | 4.279676 |
| H | 6.142540 | -2.181147 | 3.620270 |
| H | 4.477172 | -2.423215 | 1.797020 |
| N | 2.832945 | -0.537947 | 0.885789 |
| C | 3.184221 | -1.131250 | -0.268646 |
| H | 4.194906 | -1.548070 | -0.248635 |
| C | 2.248099 | -1.952471 | -1.068938 |
| C | 0.588516 | -3.571298 | -2.638654 |
| C | 2.766458 | -3.079407 | -1.723640 |
| C | 0.888092 | -1.655469 | -1.195302 |
| C | 0.065303 | -2.460571 | -1.976428 |
| C | 1.941014 | -3.886871 | -2.503035 |
| H | 3.822842 | -3.338714 | -1.608796 |
| H | 0.470464 | -0.792224 | -0.677631 |
| H | -1.000563 | -2.225797 | -2.044373 |
| H | 2.350904 | -4.777922 | -2.985620 |
| H | -0.064135 | -4.211958 | -3.238724 |
| O | 2.973384 | 1.786638 | 2.334514 |
| H | 3.162199 | 2.613783 | 2.814784 |
| C | -0.864640 | 3.794923 | 0.617712 |
| C | 3.820334 | 0.490912 | -1.533876 |
| C | 3.301644 | 0.023343 | -2.748557 |
| O | 2.112555 | 0.249059 | -3.194528 |
| Si | 0.815747 | 1.326305 | -3.599652 |
| C | -0.546388 | 1.230377 | -2.344944 |
| C | 0.267970 | 0.660617 | -5.258705 |
| C | 1.553939 | 3.038405 | -3.759423 |
| O | 4.026632 | -0.821532 | -3.458587 |
| C | 3.466481 | -1.409910 | -4.623742 |
| H | -1.303401 | 2.000824 | -2.586201 |
| H | -0.204089 | 1.393289 | -1.306605 |
| H | -1.056602 | 0.253329 | -2.373937 |
| H | -0.616946 | 1.212958 | -5.623173 |
| H | -0.015148 | -0.403286 | -5.168559 |
| H | 1.059670 | 0.745093 | -6.023747 |
| H | 2.453127 | 3.037416 | -4.400614 |
| H | 0.813568 | 3.716092 | -4.223073 |
| H | 1.830010 | 3.456175 | -2.778098 |
| H | 4.218782 | -2.125436 | -4.980971 |
| H | 3.284662 | -0.642006 | -5.393631 |
| H | 2.527696 | -1.934196 | -4.387021 |
| C | -1.746692 | -3.404752 | 1.068792 |
| C | -0.549059 | -3.158746 | 1.756293 |
| C | 0.583065 | -3.920460 | 1.496849 |
| C | 0.504459 | -4.952910 | 0.568272 |
| C | -0.690065 | -5.274906 | -0.067875 |
| C | -1.812422 | -4.492739 | 0.186482 |
| H | -0.485454 | -2.330534 | 2.467842 |
| H | 1.529344 | -3.702167 | 1.993009 |
| N | 1.724769 | -5.685805 | 0.211975 |
| H | -0.717192 | -6.099058 | -0.781338 |
| H | -2.744491 | -4.698510 | -0.347858 |
| C | 0.045815 | 4.207959 | -0.367237 |
| C | 1.327099 | 4.624279 | -0.032615 |
| C | 1.700496 | 4.605103 | 1.306520 |
| C | 0.804646 | 4.261113 | 2.314183 |
| C | -0.481589 | 3.877014 | 1.965033 |
| H | -0.235678 | 4.142344 | -1.421278 |
| H | 2.051751 | 4.918735 | -0.793402 |
| N | 3.085342 | 4.911257 | 1.655497 |
| H | 1.119340 | 4.278876 | 3.358398 |
| H | -1.181997 | 3.587680 | 2.748151 |
| O | 1.630022 | -6.584203 | -0.598293 |
| O | 2.765990 | -5.340711 | 0.731551 |
| O | 3.495751 | 4.519743 | 2.739895 |
| O | 3.759538 | 5.517658 | 0.858013 |
| C | -5.275732 | -2.029141 | 1.583053 |
| C | -5.094121 | -0.659689 | 1.231605 |
| C | -6.558503 | -2.475891 | 2.002986 |
| C | -7.616000 | -1.604099 | 2.093731 |
| H | -6.685924 | -3.530942 | 2.264422 |
| H | -8.596426 | -1.958601 | 2.423896 |
| C | -6.204071 | 0.221311 | 1.355443 |
| C | -7.429936 | -0.237762 | 1.774718 |
| H | -6.070111 | 1.280402 | 1.123276 |
| H | -8.266625 | 0.460206 | 1.870104 |
| C | -4.260461 | 1.631612 | -0.917641 |
| C | -3.952101 | 2.928942 | -1.424319 |
| C | -5.235312 | 0.860168 | -1.611941 |
| C | -5.898366 | 1.367200 | -2.703943 |
| H | -5.453695 | -0.153758 | -1.273253 |
| H | -6.641459 | 0.751381 | -3.218576 |
| C | -4.668360 | 3.433596 | -2.545120 |
| C | -5.626482 | 2.675422 | -3.170792 |
| H | -4.431291 | 4.438598 | -2.908256 |
| H | -6.168831 | 3.071731 | -4.033794 |
| C | 5.318834 | 0.409552 | -1.325467 |
| H | 5.749746 | -0.518217 | -1.732667 |
| H | 5.830359 | 1.262109 | -1.811245 |
| H | 5.551947 | 0.460810 | -0.247999 |
| C | 3.153812 | 1.691933 | -0.915263 |
| H | 3.484246 | 2.620164 | -1.418960 |
| H | 2.054328 | 1.638209 | -0.928143 |
| H | 3.427351 | 1.782347 | 0.145937 |
| Charge: | 0 |
| Multiplicity: | 1 |