| Title: | Mannich_R_second_TS172 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490524 |
| 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_second_TS172 | |||
| C | 2.628631 | -1.640597 | -0.297701 |
| H | 4.050454 | -1.835273 | 1.281881 |
| C | 3.013091 | -1.993689 | 0.976041 |
| C | 0.363352 | -2.477760 | 0.183301 |
| C | 1.257572 | -1.831124 | -0.653099 |
| C | -1.821043 | -1.901565 | -0.859978 |
| C | -0.981628 | -2.861406 | -0.329269 |
| C | -3.614964 | -3.481196 | -1.128425 |
| C | -3.163666 | -2.188593 | -1.247493 |
| H | -4.643825 | -3.721162 | -1.413945 |
| O | -1.415321 | -0.607696 | -0.921698 |
| O | 0.818842 | -1.383896 | -1.864640 |
| P | -0.158089 | -0.047111 | -1.855203 |
| O | -0.583840 | 0.267377 | -3.233075 |
| O | 0.463364 | 0.991407 | -0.933896 |
| H | 0.965844 | 0.889000 | 0.705711 |
| H | 6.648202 | 2.230826 | 0.776901 |
| C | 5.593236 | 1.996064 | 0.942672 |
| C | 2.892299 | 1.401637 | 1.336735 |
| C | 4.634575 | 2.490803 | 0.068391 |
| C | 5.212291 | 1.191347 | 2.019746 |
| C | 3.866907 | 0.895827 | 2.203003 |
| C | 3.274684 | 2.203611 | 0.243207 |
| H | 4.910673 | 3.115416 | -0.784372 |
| H | 5.961288 | 0.784097 | 2.703641 |
| H | 3.554406 | 0.239568 | 3.020843 |
| N | 1.522011 | 1.103642 | 1.555092 |
| C | 0.925350 | 1.179569 | 2.744563 |
| H | 1.606419 | 1.280029 | 3.595238 |
| C | -0.318447 | 0.425904 | 3.013796 |
| C | -2.692841 | -0.939653 | 3.594307 |
| C | -0.567150 | -0.044422 | 4.310421 |
| C | -1.260422 | 0.184706 | 2.007087 |
| C | -2.440905 | -0.492517 | 2.296582 |
| C | -1.749626 | -0.721413 | 4.599617 |
| H | 0.178175 | 0.109025 | 5.096494 |
| H | -1.086112 | 0.524362 | 0.985303 |
| H | -3.164332 | -0.667060 | 1.494938 |
| H | -1.929672 | -1.091577 | 5.612710 |
| H | -3.620540 | -1.472975 | 3.820573 |
| O | 2.403075 | 2.756171 | -0.613582 |
| H | 1.585227 | 2.211077 | -0.742186 |
| C | -4.059104 | -1.089032 | -1.692171 |
| C | 0.371267 | 3.244689 | 3.143879 |
| C | -0.686320 | 3.259255 | 2.219944 |
| O | -0.419912 | 3.385309 | 0.957697 |
| Si | -1.517487 | 3.824472 | -0.354397 |
| C | -2.890482 | 2.578451 | -0.543976 |
| C | -0.435807 | 3.963492 | -1.859916 |
| C | -2.179819 | 5.496655 | 0.178439 |
| O | -1.975551 | 3.047820 | 2.423198 |
| C | -2.659078 | 2.953678 | 3.658872 |
| H | -2.511832 | 1.562889 | -0.746442 |
| H | -3.506447 | 2.877495 | -1.412390 |
| H | -3.543012 | 2.542032 | 0.343301 |
| H | -0.926679 | 4.624379 | -2.597586 |
| H | -0.277818 | 2.980011 | -2.331994 |
| H | 0.549834 | 4.393563 | -1.612841 |
| H | -2.837176 | 5.909633 | -0.608157 |
| H | -1.358275 | 6.216991 | 0.340233 |
| H | -2.772830 | 5.427832 | 1.106672 |
| H | -3.725472 | 2.989886 | 3.396893 |
| H | -2.415741 | 3.801525 | 4.316427 |
| H | -2.442497 | 1.993933 | 4.151555 |
| C | 3.653138 | -1.130663 | -1.249671 |
| C | 4.897164 | -1.780710 | -1.309486 |
| C | 5.921612 | -1.306513 | -2.119262 |
| C | 5.691997 | -0.167871 | -2.884027 |
| C | 4.468097 | 0.489640 | -2.865219 |
| C | 3.453516 | 0.001187 | -2.051178 |
| H | 5.062131 | -2.684913 | -0.717898 |
| H | 6.889639 | -1.805998 | -2.169107 |
| N | 6.778386 | 0.357945 | -3.726270 |
| H | 4.320163 | 1.384935 | -3.469627 |
| H | 2.515195 | 0.548362 | -2.005709 |
| C | -3.699184 | -0.235599 | -2.745547 |
| C | -4.522936 | 0.824475 | -3.102874 |
| C | -5.711352 | 1.021679 | -2.406818 |
| C | -6.113706 | 0.172718 | -1.382084 |
| C | -5.277053 | -0.881097 | -1.028814 |
| H | -2.746853 | -0.365078 | -3.266860 |
| H | -4.238848 | 1.510591 | -3.901748 |
| N | -6.547400 | 2.185880 | -2.734215 |
| H | -7.056198 | 0.355840 | -0.864823 |
| H | -5.560718 | -1.541306 | -0.204014 |
| O | 7.825755 | -0.252828 | -3.737368 |
| O | 6.562946 | 1.372453 | -4.352568 |
| O | -6.063836 | 3.039046 | -3.447675 |
| O | -7.662052 | 2.230796 | -2.260023 |
| C | 2.092959 | -2.488615 | 1.932629 |
| C | 0.752880 | -2.752862 | 1.535370 |
| C | 2.483631 | -2.718615 | 3.280431 |
| C | 1.580841 | -3.184509 | 4.204758 |
| H | 3.521143 | -2.518561 | 3.566955 |
| H | 1.889428 | -3.358432 | 5.239521 |
| C | -0.157566 | -3.234143 | 2.515833 |
| H | -1.196313 | -3.417684 | 2.235323 |
| C | 0.245201 | -3.441044 | 3.812942 |
| H | -0.477339 | -3.798118 | 4.552050 |
| C | -1.427173 | -4.225967 | -0.298374 |
| C | -2.764459 | -4.527962 | -0.685878 |
| C | -0.580068 | -5.302887 | 0.085461 |
| C | -1.046177 | -6.595645 | 0.113244 |
| H | 0.459567 | -5.098114 | 0.348404 |
| H | -0.373122 | -7.407106 | 0.404034 |
| C | -3.220798 | -5.873643 | -0.638085 |
| C | -2.384605 | -6.887956 | -0.241654 |
| H | -4.252104 | -6.088170 | -0.934671 |
| H | -2.743795 | -7.920375 | -0.213268 |
| C | 0.188309 | 3.265191 | 4.646785 |
| H | 1.156260 | 3.021652 | 5.119906 |
| H | -0.090920 | 4.269769 | 5.015352 |
| H | -0.543524 | 2.540075 | 5.026804 |
| C | 1.627915 | 3.965061 | 2.692978 |
| H | 2.521354 | 3.544166 | 3.184254 |
| H | 1.769547 | 3.910217 | 1.605631 |
| H | 1.570960 | 5.033541 | 2.977337 |
| Charge: | 0 |
| Multiplicity: | 1 |