| Title: | Mannich_S_initial_TS86_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489963 |
| 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_TS86_0 | |||
| C | 2.518131 | -2.766470 | 0.615928 |
| H | 3.188056 | -4.714588 | 0.039409 |
| C | 3.423776 | -3.646384 | 0.069964 |
| C | 4.058748 | -0.899723 | 0.142691 |
| C | 2.871608 | -1.385787 | 0.663015 |
| C | 3.328717 | 1.415497 | -0.298795 |
| C | 4.301229 | 0.569961 | 0.205060 |
| C | 4.549960 | 3.377834 | 0.357082 |
| C | 3.415340 | 2.834374 | -0.197878 |
| H | 4.648660 | 4.465359 | 0.430394 |
| O | 2.210014 | 0.879118 | -0.867256 |
| O | 1.975003 | -0.506675 | 1.198461 |
| P | 1.020505 | 0.331841 | 0.139809 |
| O | 0.345910 | 1.425721 | 0.882468 |
| O | 0.240415 | -0.667600 | -0.684970 |
| H | -1.273856 | -1.479670 | -0.546449 |
| H | -2.122007 | -4.943965 | -5.211994 |
| C | -2.122558 | -4.326644 | -4.309113 |
| C | -2.115877 | -2.716501 | -2.021204 |
| C | -1.243346 | -3.256438 | -4.208311 |
| C | -2.988644 | -4.622116 | -3.253465 |
| C | -2.969620 | -3.823204 | -2.117079 |
| C | -1.211537 | -2.434497 | -3.070492 |
| H | -0.548936 | -3.011956 | -5.015894 |
| H | -3.665442 | -5.478562 | -3.307078 |
| H | -3.611227 | -4.067439 | -1.266163 |
| N | -2.167855 | -1.891487 | -0.868620 |
| C | -3.300420 | -1.506345 | -0.269842 |
| H | -4.196060 | -2.061852 | -0.560128 |
| C | -3.263627 | -1.082697 | 1.147846 |
| C | -3.237236 | -0.369409 | 3.854813 |
| C | -4.266770 | -1.542492 | 2.009963 |
| C | -2.259699 | -0.248688 | 1.649393 |
| C | -2.244945 | 0.103314 | 2.994668 |
| C | -4.248028 | -1.193888 | 3.359215 |
| H | -5.043890 | -2.213706 | 1.632774 |
| H | -1.481319 | 0.158610 | 1.003119 |
| H | -1.440421 | 0.749483 | 3.356233 |
| H | -5.016165 | -1.588431 | 4.029643 |
| H | -3.220453 | -0.102574 | 4.915562 |
| O | -0.361009 | -1.403028 | -3.086275 |
| H | -0.077965 | -1.077716 | -2.185871 |
| C | 2.245180 | 3.670264 | -0.569774 |
| C | -3.963807 | 0.206965 | -1.404779 |
| C | -4.775406 | 0.727018 | -0.391806 |
| O | -4.425669 | 1.615674 | 0.479540 |
| Si | -3.947354 | 3.290715 | 0.585309 |
| C | -4.137068 | 4.021361 | -1.120756 |
| C | -2.248206 | 3.382658 | 1.322603 |
| C | -5.214680 | 4.005496 | 1.762007 |
| O | -5.963088 | 0.169837 | -0.204400 |
| C | -6.770830 | 0.605832 | 0.878523 |
| H | -5.120835 | 3.770856 | -1.557473 |
| H | -3.354588 | 3.687960 | -1.820385 |
| H | -4.064587 | 5.122334 | -1.056848 |
| H | -1.939554 | 4.444487 | 1.316146 |
| H | -1.463160 | 2.794838 | 0.812801 |
| H | -2.273149 | 3.043634 | 2.372907 |
| H | -6.231635 | 4.001642 | 1.331812 |
| H | -5.235018 | 3.438355 | 2.709568 |
| H | -4.956257 | 5.053014 | 2.001109 |
| H | -7.076190 | 1.655660 | 0.737654 |
| H | -6.236288 | 0.499539 | 1.835201 |
| H | -7.656521 | -0.043233 | 0.862872 |
| C | 1.172772 | -3.216114 | 1.059733 |
| C | 0.416492 | -4.044127 | 0.217685 |
| C | -0.870955 | -4.435576 | 0.564992 |
| C | -1.396930 | -3.996198 | 1.774014 |
| C | -0.664600 | -3.198551 | 2.648306 |
| C | 0.616255 | -2.805340 | 2.281438 |
| H | 0.823876 | -4.348000 | -0.750055 |
| H | -1.472032 | -5.050526 | -0.105375 |
| N | -2.775272 | -4.345050 | 2.121035 |
| H | -1.113731 | -2.871380 | 3.587177 |
| H | 1.186875 | -2.153684 | 2.944624 |
| C | 1.738766 | 4.580304 | 0.367907 |
| C | 0.586442 | 5.310088 | 0.107611 |
| C | -0.056584 | 5.124884 | -1.111385 |
| C | 0.438370 | 4.254856 | -2.079735 |
| C | 1.587403 | 3.526319 | -1.800087 |
| H | 2.230076 | 4.679252 | 1.338910 |
| H | 0.171629 | 5.999153 | 0.843853 |
| N | -1.306956 | 5.842230 | -1.372526 |
| H | -0.085918 | 4.145560 | -3.029831 |
| H | 1.967810 | 2.818749 | -2.538623 |
| O | -3.097902 | -4.296680 | 3.286615 |
| O | -3.526886 | -4.649195 | 1.212758 |
| O | -1.750188 | 5.821168 | -2.500448 |
| O | -1.843477 | 6.406362 | -0.437336 |
| C | 4.650631 | -3.204940 | -0.489737 |
| C | 4.962242 | -1.814289 | -0.490758 |
| C | 5.552658 | -4.123682 | -1.094108 |
| C | 6.701100 | -3.685626 | -1.705459 |
| H | 5.306413 | -5.189786 | -1.074205 |
| H | 7.384983 | -4.400066 | -2.172036 |
| C | 6.144078 | -1.390457 | -1.160805 |
| C | 6.989462 | -2.300283 | -1.749047 |
| H | 6.374456 | -0.324467 | -1.213467 |
| H | 7.889964 | -1.949938 | -2.261368 |
| C | 5.448891 | 1.143121 | 0.845854 |
| C | 5.587150 | 2.561739 | 0.878672 |
| C | 6.444572 | 0.357101 | 1.491561 |
| C | 7.537057 | 0.943735 | 2.083899 |
| H | 6.332035 | -0.728338 | 1.520974 |
| H | 8.287382 | 0.317727 | 2.575071 |
| C | 6.736252 | 3.138707 | 1.486788 |
| C | 7.696217 | 2.350309 | 2.071018 |
| H | 6.834930 | 4.228624 | 1.491388 |
| H | 8.573612 | 2.804600 | 2.539677 |
| C | -4.641553 | -0.495598 | -2.564483 |
| H | -5.497542 | -1.110031 | -2.246102 |
| H | -5.012644 | 0.246427 | -3.296599 |
| H | -3.924481 | -1.144383 | -3.092094 |
| C | -2.678755 | 0.909841 | -1.750315 |
| H | -2.842950 | 1.668288 | -2.537158 |
| H | -2.199138 | 1.396046 | -0.886380 |
| H | -1.952031 | 0.189530 | -2.158888 |
| Charge: | 0 |
| Multiplicity: | 1 |