| Title: | Mannich_R_initial_TS442_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490422 |
| 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_TS442_0 | |||
| C | -2.586336 | 2.666895 | -0.824785 |
| H | -4.009642 | 4.256002 | -0.952705 |
| C | -3.862160 | 3.175434 | -0.861376 |
| C | -3.489365 | 0.400004 | -0.534487 |
| C | -2.416680 | 1.259505 | -0.693259 |
| C | -2.361631 | -1.777327 | -0.927810 |
| C | -3.230375 | -1.018186 | -0.165923 |
| C | -2.631802 | -3.687056 | 0.503222 |
| C | -2.017965 | -3.119923 | -0.588750 |
| H | -2.408598 | -4.724094 | 0.770530 |
| O | -1.784033 | -1.216537 | -2.029813 |
| O | -1.146374 | 0.782461 | -0.641064 |
| P | -0.510748 | -0.186881 | -1.835497 |
| O | 0.600888 | -0.901082 | -1.073466 |
| O | -0.262217 | 0.528996 | -3.102525 |
| H | 1.247563 | 0.284257 | 0.131388 |
| H | -2.339989 | 0.048880 | 4.704423 |
| C | -1.573617 | 0.225453 | 3.944930 |
| C | 0.376478 | 0.652178 | 1.974091 |
| C | -1.188967 | -0.811926 | 3.102447 |
| C | -1.000739 | 1.488739 | 3.794719 |
| C | -0.044322 | 1.696254 | 2.804381 |
| C | -0.222697 | -0.621498 | 2.109848 |
| H | -1.641237 | -1.803526 | 3.184296 |
| H | -1.313089 | 2.321935 | 4.429687 |
| H | 0.369741 | 2.697385 | 2.660251 |
| N | 1.357232 | 0.857645 | 0.978322 |
| C | 2.367065 | 1.745312 | 1.037587 |
| H | 2.294057 | 2.468127 | 1.853948 |
| C | 2.923816 | 2.280304 | -0.224080 |
| C | 4.066805 | 3.334821 | -2.555474 |
| C | 3.553298 | 3.533528 | -0.206415 |
| C | 2.852471 | 1.570795 | -1.430558 |
| C | 3.415619 | 2.101752 | -2.588213 |
| C | 4.133104 | 4.052494 | -1.360838 |
| H | 3.569044 | 4.124624 | 0.713577 |
| H | 2.350417 | 0.601389 | -1.492929 |
| H | 3.329697 | 1.544238 | -3.524365 |
| H | 4.606221 | 5.037166 | -1.334167 |
| H | 4.505615 | 3.750533 | -3.466596 |
| O | 0.137058 | -1.686457 | 1.369086 |
| H | 0.321261 | -1.454924 | 0.412102 |
| C | -0.926556 | -3.832969 | -1.298405 |
| C | 4.180826 | 0.980426 | 1.897686 |
| C | 3.491694 | -0.050116 | 2.560838 |
| O | 3.145209 | -1.152984 | 2.006748 |
| Si | 3.603926 | -2.672063 | 1.282435 |
| C | 2.478241 | -3.878850 | 2.147351 |
| C | 5.395402 | -2.932971 | 1.755899 |
| C | 3.347795 | -2.576377 | -0.553296 |
| O | 3.025422 | 0.200619 | 3.764616 |
| C | 2.144233 | -0.693147 | 4.437481 |
| H | 2.721524 | -3.950841 | 3.222295 |
| H | 2.568107 | -4.889836 | 1.711765 |
| H | 1.435922 | -3.531574 | 2.041842 |
| H | 6.068463 | -2.221529 | 1.248878 |
| H | 5.705874 | -3.952065 | 1.460614 |
| H | 5.546103 | -2.841691 | 2.846295 |
| H | 4.069107 | -1.895699 | -1.037170 |
| H | 2.328897 | -2.241579 | -0.819669 |
| H | 3.505756 | -3.582426 | -0.984906 |
| H | 2.696647 | -1.154475 | 5.271601 |
| H | 1.759285 | -1.462846 | 3.756250 |
| H | 1.310602 | -0.086818 | 4.820950 |
| C | -1.398956 | 3.561702 | -0.871256 |
| C | -0.481977 | 3.491111 | -1.929639 |
| C | 0.583737 | 4.381230 | -1.993717 |
| C | 0.750519 | 5.306091 | -0.968041 |
| C | -0.117333 | 5.372147 | 0.116599 |
| C | -1.204525 | 4.504536 | 0.147462 |
| H | -0.593863 | 2.724121 | -2.701661 |
| H | 1.295337 | 4.350598 | -2.819805 |
| N | 1.885192 | 6.230803 | -1.020705 |
| H | 0.058151 | 6.100680 | 0.909617 |
| H | -1.910865 | 4.546880 | 0.981211 |
| C | -0.775769 | -3.806874 | -2.693110 |
| C | 0.313265 | -4.420646 | -3.301737 |
| C | 1.257237 | -5.060156 | -2.504641 |
| C | 1.118648 | -5.135523 | -1.123906 |
| C | 0.027021 | -4.518760 | -0.530216 |
| H | -1.506065 | -3.280801 | -3.308774 |
| H | 0.448391 | -4.393088 | -4.383691 |
| N | 2.450970 | -5.644509 | -3.127453 |
| H | 1.875698 | -5.650730 | -0.531836 |
| H | -0.066778 | -4.527751 | 0.557557 |
| O | 2.374753 | 6.463038 | -2.104434 |
| O | 2.277894 | 6.700539 | 0.028930 |
| O | 2.455714 | -5.775528 | -4.330352 |
| O | 3.370151 | -5.955658 | -2.394342 |
| C | -4.999471 | 2.325590 | -0.834201 |
| C | -4.816969 | 0.920972 | -0.685517 |
| C | -6.314840 | 2.849335 | -0.964452 |
| C | -7.407534 | 2.017691 | -0.969724 |
| H | -6.440106 | 3.931183 | -1.071966 |
| H | -8.414539 | 2.430470 | -1.076561 |
| C | -5.967967 | 0.085038 | -0.714307 |
| H | -5.842158 | -0.997143 | -0.635818 |
| C | -7.226805 | 0.618509 | -0.853372 |
| H | -8.096108 | -0.044533 | -0.881761 |
| C | -3.778084 | -1.585310 | 1.033572 |
| C | -3.505569 | -2.948637 | 1.338417 |
| C | -4.533787 | -0.828184 | 1.971925 |
| C | -5.022722 | -1.404837 | 3.119397 |
| H | -4.707675 | 0.232724 | 1.787116 |
| H | -5.592758 | -0.797761 | 3.828475 |
| C | -4.042809 | -3.525100 | 2.522652 |
| C | -4.788523 | -2.773175 | 3.396437 |
| H | -3.834364 | -4.578503 | 2.734014 |
| H | -5.190548 | -3.222901 | 4.308653 |
| C | 4.688546 | 2.126649 | 2.743154 |
| H | 5.603470 | 1.836514 | 3.293266 |
| H | 4.957107 | 2.980573 | 2.099978 |
| H | 3.948380 | 2.463145 | 3.485791 |
| C | 5.086426 | 0.586368 | 0.754142 |
| H | 6.013199 | 0.114775 | 1.131905 |
| H | 4.603272 | -0.104725 | 0.048280 |
| H | 5.384452 | 1.477402 | 0.179179 |
| Charge: | 0 |
| Multiplicity: | 1 |