| Title: | Mannich_R_initial_TS445_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490423 |
| 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_TS445_0 | |||
| C | -2.343511 | 3.286080 | -0.529155 |
| H | -2.944457 | 4.862856 | -1.847931 |
| C | -3.191486 | 3.879198 | -1.437704 |
| C | -3.880242 | 1.359680 | -0.378176 |
| C | -2.740182 | 2.031073 | 0.029893 |
| C | -3.243453 | -0.978693 | 0.156904 |
| C | -4.200570 | 0.021117 | 0.197299 |
| C | -4.799448 | -2.636916 | 0.931889 |
| C | -3.531931 | -2.331696 | 0.498329 |
| H | -5.045891 | -3.671878 | 1.188330 |
| O | -1.981034 | -0.683901 | -0.266999 |
| O | -1.968359 | 1.489740 | 1.010566 |
| P | -1.005385 | 0.177745 | 0.749921 |
| O | -0.766896 | -0.480893 | 2.054489 |
| O | 0.167439 | 0.584238 | -0.130840 |
| H | 1.574239 | -0.270634 | 0.564281 |
| H | 2.383325 | -5.356438 | -2.181399 |
| C | 2.401934 | -4.435742 | -1.592442 |
| C | 2.406091 | -2.069576 | -0.079083 |
| C | 1.768213 | -3.291807 | -2.069227 |
| C | 3.027590 | -4.409017 | -0.346869 |
| C | 3.010016 | -3.235878 | 0.403367 |
| C | 1.758050 | -2.099886 | -1.336760 |
| H | 1.254067 | -3.289343 | -3.033554 |
| H | 3.495019 | -5.308265 | 0.059483 |
| H | 3.459970 | -3.236362 | 1.399644 |
| N | 2.398577 | -0.878398 | 0.684696 |
| C | 3.345223 | -0.503315 | 1.568574 |
| H | 4.094018 | -1.272063 | 1.770220 |
| C | 2.958074 | 0.295779 | 2.749254 |
| C | 2.258648 | 1.706925 | 5.062985 |
| C | 3.646439 | 0.079945 | 3.950163 |
| C | 1.921294 | 1.235935 | 2.713734 |
| C | 1.573348 | 1.928944 | 3.868372 |
| C | 3.300999 | 0.781751 | 5.102093 |
| H | 4.457062 | -0.655248 | 3.985749 |
| H | 1.385434 | 1.434011 | 1.782809 |
| H | 0.742654 | 2.639273 | 3.840873 |
| H | 3.840767 | 0.597940 | 6.034993 |
| H | 1.974645 | 2.252155 | 5.967277 |
| O | 1.190979 | -1.025222 | -1.912604 |
| H | 0.745122 | -0.402420 | -1.270351 |
| C | -2.492643 | -3.390296 | 0.348608 |
| C | 4.901307 | 0.751649 | 0.767836 |
| C | 4.180548 | 0.894166 | -0.428198 |
| O | 4.195851 | 0.013735 | -1.367561 |
| Si | 5.009196 | -0.587086 | -2.772180 |
| C | 6.479504 | 0.545119 | -3.006506 |
| C | 3.754416 | -0.453854 | -4.142457 |
| C | 5.487305 | -2.348257 | -2.408810 |
| O | 3.298635 | 1.856029 | -0.509696 |
| C | 2.427320 | 1.980217 | -1.637635 |
| H | 7.037988 | 0.267508 | -3.918757 |
| H | 7.177779 | 0.482417 | -2.153691 |
| H | 6.162618 | 1.597585 | -3.116587 |
| H | 3.578805 | 0.597152 | -4.430998 |
| H | 2.790254 | -0.883403 | -3.816555 |
| H | 4.097003 | -1.000091 | -5.039631 |
| H | 5.855872 | -2.830994 | -3.332329 |
| H | 4.617256 | -2.926564 | -2.052040 |
| H | 6.286726 | -2.418576 | -1.651978 |
| H | 2.354063 | 1.030142 | -2.180756 |
| H | 2.815556 | 2.789151 | -2.276646 |
| H | 1.440403 | 2.233208 | -1.233043 |
| C | -1.010088 | 3.879137 | -0.241085 |
| C | -0.284951 | 4.448123 | -1.302396 |
| C | 1.008758 | 4.921519 | -1.126291 |
| C | 1.590721 | 4.814091 | 0.130969 |
| C | 0.884095 | 4.314547 | 1.219464 |
| C | -0.413424 | 3.853038 | 1.030837 |
| H | -0.721988 | 4.469110 | -2.303614 |
| H | 1.585806 | 5.325153 | -1.958992 |
| N | 3.003266 | 5.176506 | 0.297661 |
| H | 1.369027 | 4.270236 | 2.195274 |
| H | -0.962043 | 3.438389 | 1.876638 |
| C | -2.679398 | -4.421064 | -0.582050 |
| C | -1.729678 | -5.427313 | -0.731585 |
| C | -0.602810 | -5.403442 | 0.082853 |
| C | -0.392669 | -4.396823 | 1.019516 |
| C | -1.335517 | -3.382452 | 1.141135 |
| H | -3.575261 | -4.425040 | -1.209146 |
| H | -1.852737 | -6.226093 | -1.464071 |
| N | 0.389156 | -6.476187 | -0.047337 |
| H | 0.506285 | -4.409641 | 1.636699 |
| H | -1.167125 | -2.565157 | 1.848036 |
| O | 3.638432 | 5.433479 | -0.703771 |
| O | 3.457540 | 5.181704 | 1.421704 |
| O | 0.367805 | -7.144826 | -1.059996 |
| O | 1.173599 | -6.633496 | 0.863927 |
| C | -4.367328 | 3.237316 | -1.898761 |
| C | -4.690643 | 1.937581 | -1.414053 |
| C | -5.191894 | 3.847043 | -2.884777 |
| C | -6.273347 | 3.182866 | -3.406741 |
| H | -4.937267 | 4.853320 | -3.231681 |
| H | -6.898513 | 3.656669 | -4.168593 |
| C | -5.795667 | 1.262079 | -2.005524 |
| H | -6.030909 | 0.243593 | -1.693284 |
| C | -6.563501 | 1.867697 | -2.971056 |
| H | -7.404497 | 1.324353 | -3.411009 |
| C | -5.483059 | -0.282969 | 0.764937 |
| C | -5.785308 | -1.630621 | 1.113322 |
| C | -6.463141 | 0.715337 | 1.024485 |
| C | -7.683577 | 0.386586 | 1.564021 |
| H | -6.232449 | 1.759372 | 0.801939 |
| H | -8.417458 | 1.172808 | 1.762557 |
| C | -7.061867 | -1.942182 | 1.656518 |
| C | -7.995410 | -0.958889 | 1.873624 |
| H | -7.282725 | -2.983288 | 1.911277 |
| H | -8.971795 | -1.208943 | 2.297923 |
| C | 5.062377 | 1.983832 | 1.628392 |
| H | 5.848505 | 2.640698 | 1.210171 |
| H | 4.139874 | 2.576154 | 1.702467 |
| H | 5.368352 | 1.705712 | 2.649716 |
| C | 6.076873 | -0.197540 | 0.778698 |
| H | 6.310231 | -0.491010 | 1.817855 |
| H | 5.881465 | -1.118212 | 0.206578 |
| H | 6.989304 | 0.279520 | 0.372891 |
| Charge: | 0 |
| Multiplicity: | 1 |