| Title: | Mannich_S_initial_TS167_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490004 |
| 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_initial_TS167_0 | |||
| C | 3.152764 | -2.617559 | -0.052629 |
| H | 3.602939 | -4.142569 | -1.481492 |
| C | 3.701501 | -3.083568 | -1.224376 |
| C | 3.967916 | -0.350329 | -0.582861 |
| C | 3.328717 | -1.237921 | 0.262707 |
| C | 2.826246 | 1.747234 | 0.068714 |
| C | 4.013956 | 1.093993 | -0.216833 |
| C | 3.925784 | 3.885236 | 0.191591 |
| C | 2.760480 | 3.160008 | 0.250841 |
| H | 3.892081 | 4.972009 | 0.316377 |
| O | 1.661135 | 1.044397 | 0.115775 |
| O | 2.806185 | -0.767838 | 1.432788 |
| P | 1.359085 | 0.012328 | 1.382271 |
| O | 1.152316 | 0.722402 | 2.666354 |
| O | 0.305463 | -0.929810 | 0.831101 |
| H | -1.384694 | -0.976140 | 0.790691 |
| H | -3.147766 | -5.407068 | -2.599156 |
| C | -2.989553 | -4.521691 | -1.977203 |
| C | -2.549075 | -2.256228 | -0.383153 |
| C | -1.752588 | -3.886080 | -1.983166 |
| C | -4.016956 | -4.036800 | -1.167648 |
| C | -3.781343 | -2.919992 | -0.368893 |
| C | -1.502991 | -2.745861 | -1.204728 |
| H | -0.937906 | -4.242530 | -2.619202 |
| H | -4.984842 | -4.542960 | -1.127836 |
| H | -4.561540 | -2.572571 | 0.314716 |
| N | -2.345906 | -1.113656 | 0.423042 |
| C | -3.264818 | -0.164521 | 0.638848 |
| H | -4.267798 | -0.398801 | 0.278076 |
| C | -3.230900 | 0.656414 | 1.864155 |
| C | -3.255618 | 2.240211 | 4.177418 |
| C | -4.414409 | 1.275910 | 2.294455 |
| C | -2.065750 | 0.820864 | 2.624096 |
| C | -2.079854 | 1.610743 | 3.769955 |
| C | -4.427833 | 2.063914 | 3.440361 |
| H | -5.334756 | 1.141083 | 1.719902 |
| H | -1.123513 | 0.344289 | 2.352986 |
| H | -1.150648 | 1.722612 | 4.335003 |
| H | -5.355540 | 2.546893 | 3.757792 |
| H | -3.263703 | 2.865804 | 5.074275 |
| O | -0.319756 | -2.151437 | -1.352668 |
| H | -0.009991 | -1.623989 | -0.557637 |
| C | 1.439031 | 3.822254 | 0.439649 |
| C | -2.914928 | 1.454764 | -0.834487 |
| C | -3.312609 | 0.667038 | -1.915053 |
| O | -4.525736 | 0.598791 | -2.381042 |
| Si | -6.175680 | 0.142294 | -2.393826 |
| C | -6.995927 | 1.506158 | -3.363852 |
| C | -6.840293 | 0.044363 | -0.647665 |
| C | -6.282006 | -1.519916 | -3.236693 |
| O | -2.398299 | -0.054744 | -2.522240 |
| C | -2.754869 | -0.981945 | -3.531866 |
| H | -6.868514 | 2.481015 | -2.861423 |
| H | -8.078923 | 1.315784 | -3.469936 |
| H | -6.564729 | 1.587410 | -4.376755 |
| H | -6.711267 | 0.992511 | -0.098715 |
| H | -6.383330 | -0.770604 | -0.060387 |
| H | -7.925540 | -0.162264 | -0.697261 |
| H | -7.337904 | -1.839134 | -3.308707 |
| H | -5.872171 | -1.483794 | -4.260973 |
| H | -5.731974 | -2.293716 | -2.671602 |
| H | -1.807582 | -1.423715 | -3.864926 |
| H | -3.256982 | -0.468667 | -4.368561 |
| H | -3.403510 | -1.773239 | -3.122524 |
| C | 2.323576 | -3.498164 | 0.810517 |
| C | 1.330991 | -4.289954 | 0.214982 |
| C | 0.495957 | -5.092990 | 0.982271 |
| C | 0.671035 | -5.106039 | 2.361732 |
| C | 1.655326 | -4.344164 | 2.984417 |
| C | 2.476674 | -3.539127 | 2.203940 |
| H | 1.179925 | -4.234441 | -0.864846 |
| H | -0.295909 | -5.690317 | 0.528751 |
| N | -0.215036 | -5.943592 | 3.185398 |
| H | 1.761955 | -4.383322 | 4.068960 |
| H | 3.239504 | -2.924964 | 2.685090 |
| C | 0.672882 | 3.592624 | 1.590830 |
| C | -0.580840 | 4.177414 | 1.729860 |
| C | -1.066242 | 4.985102 | 0.706303 |
| C | -0.318440 | 5.253136 | -0.435904 |
| C | 0.939712 | 4.671594 | -0.557396 |
| H | 1.038158 | 2.903416 | 2.356689 |
| H | -1.199711 | 3.984618 | 2.606907 |
| N | -2.423728 | 5.536330 | 0.814831 |
| H | -0.731062 | 5.893057 | -1.216594 |
| H | 1.535069 | 4.852468 | -1.456583 |
| O | -0.038677 | -5.940412 | 4.384497 |
| O | -1.069211 | -6.588498 | 2.615214 |
| O | -2.851249 | 6.174462 | -0.124340 |
| O | -3.048099 | 5.308905 | 1.830150 |
| C | 4.367532 | -2.222671 | -2.133694 |
| C | 4.470943 | -0.832321 | -1.838287 |
| C | 4.887498 | -2.719437 | -3.360763 |
| C | 5.457198 | -1.873789 | -4.279762 |
| H | 4.813451 | -3.792215 | -3.564196 |
| H | 5.850903 | -2.265612 | -5.221805 |
| C | 5.034686 | 0.021282 | -2.828301 |
| C | 5.515447 | -0.485265 | -4.012083 |
| H | 5.077993 | 1.096416 | -2.647010 |
| H | 5.942410 | 0.193075 | -4.756269 |
| C | 5.237332 | 1.840296 | -0.169566 |
| C | 5.184967 | 3.251342 | 0.019861 |
| C | 6.514375 | 1.222016 | -0.278650 |
| C | 7.667854 | 1.967581 | -0.234861 |
| H | 6.572123 | 0.136776 | -0.387847 |
| H | 8.638292 | 1.469317 | -0.312981 |
| C | 6.395040 | 3.997496 | 0.048800 |
| C | 7.611420 | 3.373690 | -0.080298 |
| H | 6.339225 | 5.081594 | 0.187743 |
| H | 8.536227 | 3.956566 | -0.050742 |
| C | -1.432284 | 1.641969 | -0.643893 |
| H | -0.867849 | 0.717706 | -0.824706 |
| H | -1.036633 | 2.412752 | -1.331100 |
| H | -1.218731 | 1.983971 | 0.380891 |
| C | -3.788066 | 2.626024 | -0.457654 |
| H | -3.607636 | 3.475205 | -1.144263 |
| H | -4.864835 | 2.394165 | -0.489232 |
| H | -3.553795 | 2.974584 | 0.560590 |
| Charge: | 0 |
| Multiplicity: | 1 |