| Title: | Mannich_S_second_TS186 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490231 |
| 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_TS186 | |||
| C | -2.854039 | 3.312722 | -0.015366 |
| H | -3.425338 | 5.149301 | -0.951206 |
| C | -3.730988 | 4.133383 | -0.681834 |
| C | -4.523831 | 1.503988 | -0.019801 |
| C | -3.279304 | 1.995216 | 0.332342 |
| C | -3.947342 | -0.894995 | -0.037074 |
| C | -4.840598 | 0.093997 | 0.340960 |
| C | -5.264261 | -2.611697 | 1.016488 |
| C | -4.134780 | -2.264306 | 0.313502 |
| H | -5.436409 | -3.660197 | 1.278958 |
| O | -2.829438 | -0.559117 | -0.738099 |
| O | -2.404961 | 1.186704 | 0.989795 |
| P | -1.539713 | 0.082524 | 0.088286 |
| O | -0.935474 | -0.892874 | 1.033049 |
| O | -0.744811 | 0.831106 | -0.949705 |
| H | 4.205537 | 2.035265 | -0.564497 |
| H | 1.577272 | -0.649352 | -4.941718 |
| C | 2.176738 | -0.309341 | -4.092450 |
| C | 3.683556 | 0.556777 | -1.920267 |
| C | 1.548166 | 0.326081 | -3.028418 |
| C | 3.557650 | -0.522967 | -4.083296 |
| C | 4.306953 | -0.073037 | -3.000735 |
| C | 2.291149 | 0.760297 | -1.919088 |
| H | 0.465473 | 0.470514 | -3.009117 |
| H | 4.052314 | -1.014919 | -4.924324 |
| H | 5.395009 | -0.185685 | -3.002671 |
| N | 4.447340 | 1.081974 | -0.843298 |
| C | 5.503876 | 0.482078 | -0.296649 |
| H | 5.745151 | -0.493159 | -0.728374 |
| C | 6.632827 | 1.259639 | 0.239351 |
| C | 8.860262 | 2.664951 | 1.196734 |
| C | 7.898908 | 0.656464 | 0.268913 |
| C | 6.496952 | 2.583735 | 0.684691 |
| C | 7.605380 | 3.275367 | 1.163504 |
| C | 9.006380 | 1.354255 | 0.743280 |
| H | 8.016897 | -0.368469 | -0.093664 |
| H | 5.526969 | 3.087399 | 0.676439 |
| H | 7.485122 | 4.304058 | 1.513237 |
| H | 9.988043 | 0.873056 | 0.754547 |
| H | 9.727859 | 3.215313 | 1.571375 |
| O | 1.742236 | 1.361380 | -0.868734 |
| H | 0.733939 | 1.213467 | -0.860981 |
| C | -3.086081 | -3.263470 | -0.010285 |
| C | 4.989466 | -0.555508 | 1.704270 |
| C | 3.891222 | -1.139789 | 1.071443 |
| O | 4.043159 | -2.259076 | 0.412406 |
| Si | 2.723919 | -3.353644 | 0.008319 |
| C | 1.800763 | -2.705998 | -1.467732 |
| C | 1.640826 | -3.515904 | 1.525781 |
| C | 3.665099 | -4.918760 | -0.380464 |
| O | 2.682940 | -0.645311 | 0.938635 |
| C | 1.975717 | 0.125124 | 1.910191 |
| H | 1.099045 | -1.906380 | -1.177767 |
| H | 1.230260 | -3.530158 | -1.931235 |
| H | 2.494711 | -2.311245 | -2.229284 |
| H | 0.821579 | -2.773514 | 1.509600 |
| H | 2.219857 | -3.397567 | 2.459798 |
| H | 1.194990 | -4.526413 | 1.543768 |
| H | 4.252893 | -5.263165 | 0.488290 |
| H | 2.959991 | -5.723142 | -0.656787 |
| H | 4.355881 | -4.767180 | -1.228564 |
| H | 0.913532 | -0.102097 | 1.730752 |
| H | 2.170603 | 1.195012 | 1.761568 |
| H | 2.263894 | -0.189003 | 2.924597 |
| C | -1.439675 | 3.682002 | 0.236854 |
| C | -0.627777 | 4.055839 | -0.842480 |
| C | 0.746752 | 4.170929 | -0.691807 |
| C | 1.298163 | 3.929122 | 0.563016 |
| C | 0.508083 | 3.651104 | 1.677202 |
| C | -0.862560 | 3.528621 | 1.505777 |
| H | -1.071563 | 4.159993 | -1.835387 |
| H | 1.397727 | 4.370740 | -1.542748 |
| N | 2.741218 | 3.824938 | 0.691239 |
| H | 0.973739 | 3.486257 | 2.649256 |
| H | -1.489346 | 3.252718 | 2.355429 |
| C | -2.553847 | -3.381093 | -1.302569 |
| C | -1.535326 | -4.285146 | -1.570785 |
| C | -1.044185 | -5.071135 | -0.530899 |
| C | -1.569723 | -4.998728 | 0.755155 |
| C | -2.589045 | -4.089633 | 1.006319 |
| H | -2.931573 | -2.743481 | -2.103432 |
| H | -1.109806 | -4.378667 | -2.570306 |
| N | 0.082500 | -5.971468 | -0.787655 |
| H | -1.162610 | -5.629252 | 1.545910 |
| H | -2.979690 | -3.985591 | 2.021464 |
| O | 3.209704 | 3.593844 | 1.789242 |
| O | 3.422478 | 3.929477 | -0.315322 |
| O | 0.517897 | -6.618386 | 0.143902 |
| O | 0.540333 | -6.004740 | -1.912113 |
| C | -5.019461 | 3.680122 | -1.068958 |
| C | -5.411600 | 2.341507 | -0.772695 |
| C | -5.904241 | 4.523869 | -1.795349 |
| C | -7.116077 | 4.058373 | -2.242129 |
| H | -5.594165 | 5.552623 | -2.003523 |
| H | -7.786594 | 4.714510 | -2.804077 |
| C | -6.659858 | 1.881412 | -1.278848 |
| C | -7.488180 | 2.716034 | -1.990280 |
| H | -6.957075 | 0.845608 | -1.103336 |
| H | -8.441023 | 2.337107 | -2.370672 |
| C | -5.979320 | -0.265527 | 1.134822 |
| C | -6.205623 | -1.638932 | 1.440703 |
| C | -6.879424 | 0.697453 | 1.672578 |
| C | -7.965284 | 0.312914 | 2.422063 |
| H | -6.696787 | 1.758482 | 1.491793 |
| H | -8.640278 | 1.072818 | 2.826001 |
| C | -7.345959 | -2.007510 | 2.206607 |
| C | -8.213485 | -1.056172 | 2.682945 |
| H | -7.512719 | -3.067779 | 2.420581 |
| H | -9.084703 | -1.349992 | 3.275019 |
| C | 4.869467 | 0.621864 | 2.642496 |
| H | 4.248690 | 1.440708 | 2.250904 |
| H | 4.464802 | 0.325859 | 3.628082 |
| H | 5.871601 | 1.041956 | 2.827022 |
| C | 6.160984 | -1.472332 | 1.974211 |
| H | 5.958928 | -2.118113 | 2.850585 |
| H | 6.378239 | -2.137765 | 1.123751 |
| H | 7.064560 | -0.884869 | 2.206215 |
| Charge: | 0 |
| Multiplicity: | 1 |