| Title: | Mannich_R_initial_TS393_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490408 |
| 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_TS393_0 | |||
| C | 3.642577 | 2.281027 | 0.767825 |
| H | 4.898581 | 3.390427 | 2.093550 |
| C | 4.646281 | 2.400585 | 1.700943 |
| C | 4.071163 | -0.137047 | 0.625833 |
| C | 3.337560 | 0.979740 | 0.267256 |
| C | 2.591079 | -1.984404 | -0.139565 |
| C | 3.856570 | -1.431287 | -0.079573 |
| C | 3.415633 | -3.981516 | -1.192267 |
| C | 2.348972 | -3.276961 | -0.687486 |
| H | 3.250206 | -4.980394 | -1.607589 |
| O | 1.539832 | -1.313385 | 0.407992 |
| O | 2.330282 | 0.860499 | -0.650224 |
| P | 0.946989 | 0.070299 | -0.251521 |
| O | 0.196096 | -0.198775 | -1.520222 |
| O | 0.221916 | 0.755030 | 0.881608 |
| H | -1.575689 | -0.188913 | -0.961260 |
| H | -4.000524 | -4.697398 | 1.860003 |
| C | -3.719974 | -3.759549 | 1.373445 |
| C | -2.942511 | -1.377630 | 0.117180 |
| C | -2.696453 | -2.987615 | 1.902147 |
| C | -4.377452 | -3.347900 | 0.211045 |
| C | -3.965182 | -2.177546 | -0.413085 |
| C | -2.298542 | -1.777869 | 1.307691 |
| H | -2.171638 | -3.286743 | 2.812537 |
| H | -5.163614 | -3.961125 | -0.234552 |
| H | -4.422731 | -1.879918 | -1.361272 |
| N | -2.544707 | -0.207863 | -0.596426 |
| C | -3.446430 | 0.663004 | -1.093594 |
| H | -4.485376 | 0.394808 | -0.875819 |
| C | -3.250085 | 1.273109 | -2.430121 |
| C | -3.008873 | 2.401236 | -4.984063 |
| C | -4.391017 | 1.584466 | -3.184838 |
| C | -1.981657 | 1.514810 | -2.978019 |
| C | -1.869142 | 2.081392 | -4.245481 |
| C | -4.273137 | 2.143089 | -4.454406 |
| H | -5.384278 | 1.381987 | -2.773351 |
| H | -1.073590 | 1.235143 | -2.435680 |
| H | -0.874933 | 2.264380 | -4.661690 |
| H | -5.171744 | 2.375169 | -5.032505 |
| H | -2.911610 | 2.842891 | -5.979912 |
| O | -1.363965 | -1.082965 | 1.953824 |
| H | -0.913540 | -0.357498 | 1.448877 |
| C | 0.982220 | -3.867660 | -0.720138 |
| C | -3.530734 | 2.448244 | 0.072140 |
| C | -3.977157 | 1.715601 | 1.182766 |
| O | -5.233079 | 1.368147 | 1.254054 |
| Si | -6.074666 | 0.678207 | 2.623744 |
| C | -7.834452 | 0.675208 | 2.002134 |
| C | -5.832907 | 1.865563 | 4.050492 |
| C | -5.437814 | -1.032016 | 2.970179 |
| O | -3.244175 | 1.185456 | 2.134029 |
| C | -2.123925 | 1.819498 | 2.761618 |
| H | -7.935689 | 0.031534 | 1.110706 |
| H | -8.169024 | 1.691787 | 1.731621 |
| H | -8.518993 | 0.285594 | 2.776780 |
| H | -4.790007 | 1.862666 | 4.410834 |
| H | -6.479109 | 1.574806 | 4.898611 |
| H | -6.101944 | 2.897724 | 3.764093 |
| H | -6.065506 | -1.523732 | 3.735907 |
| H | -4.396778 | -1.012657 | 3.331209 |
| H | -5.462094 | -1.657073 | 2.060331 |
| H | -2.346163 | 2.885830 | 2.924182 |
| H | -1.204738 | 1.684927 | 2.177661 |
| H | -2.018540 | 1.305081 | 3.725670 |
| C | 2.960158 | 3.498152 | 0.251290 |
| C | 3.736955 | 4.551490 | -0.253809 |
| C | 3.146370 | 5.720108 | -0.723625 |
| C | 1.760833 | 5.824019 | -0.683948 |
| C | 0.962839 | 4.798081 | -0.188050 |
| C | 1.564438 | 3.635847 | 0.279807 |
| H | 4.824364 | 4.445063 | -0.294989 |
| H | 3.740711 | 6.541805 | -1.124837 |
| N | 1.118378 | 7.051238 | -1.180565 |
| H | -0.119538 | 4.925273 | -0.175350 |
| H | 0.949682 | 2.823488 | 0.676311 |
| C | -0.020463 | -3.298134 | -1.516791 |
| C | -1.260306 | -3.914906 | -1.636473 |
| C | -1.499023 | -5.088226 | -0.928895 |
| C | -0.537471 | -5.656551 | -0.100752 |
| C | 0.709128 | -5.045331 | -0.012080 |
| H | 0.172330 | -2.360437 | -2.043300 |
| H | -2.041217 | -3.499096 | -2.273353 |
| N | -2.799317 | -5.753197 | -1.067259 |
| H | -0.768888 | -6.568162 | 0.451309 |
| H | 1.484813 | -5.485287 | 0.620602 |
| O | 1.836678 | 7.930253 | -1.604350 |
| O | -0.092137 | 7.109911 | -1.135075 |
| O | -3.515920 | -5.405832 | -1.981711 |
| O | -3.084009 | -6.611614 | -0.258420 |
| C | 5.334502 | 1.269500 | 2.208918 |
| C | 5.040228 | -0.018170 | 1.679122 |
| C | 6.303408 | 1.399213 | 3.241597 |
| C | 6.941218 | 0.295187 | 3.750511 |
| H | 6.524313 | 2.397713 | 3.631219 |
| H | 7.681446 | 0.403839 | 4.548060 |
| C | 5.702606 | -1.144128 | 2.243656 |
| H | 5.462037 | -2.144206 | 1.877919 |
| C | 6.625020 | -0.990882 | 3.250763 |
| H | 7.114642 | -1.872260 | 3.674405 |
| C | 4.944729 | -2.123332 | -0.711900 |
| C | 4.719530 | -3.423753 | -1.246312 |
| C | 6.242617 | -1.556186 | -0.852271 |
| C | 7.260939 | -2.257070 | -1.452735 |
| H | 6.426671 | -0.543897 | -0.487422 |
| H | 8.247498 | -1.796252 | -1.554989 |
| C | 5.795584 | -4.130138 | -1.850324 |
| C | 7.042956 | -3.564976 | -1.947682 |
| H | 5.606867 | -5.131926 | -2.248266 |
| H | 7.862997 | -4.114203 | -2.418541 |
| C | -2.111122 | 2.954713 | -0.018351 |
| H | -1.920481 | 3.776736 | 0.694730 |
| H | -1.363707 | 2.163227 | 0.151820 |
| H | -1.942212 | 3.363323 | -1.027968 |
| C | -4.573362 | 3.335823 | -0.577815 |
| H | -5.543152 | 2.829078 | -0.696629 |
| H | -4.738989 | 4.240097 | 0.037694 |
| H | -4.229010 | 3.671245 | -1.568186 |
| Charge: | 0 |
| Multiplicity: | 1 |