| Title: | Mannich_S_initial_TS144_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489997 |
| 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_TS144_0 | |||
| C | 3.985958 | -0.185038 | -1.085276 |
| H | 6.044095 | -0.273954 | -1.654491 |
| C | 5.230831 | 0.363785 | -1.294826 |
| C | 3.167360 | 2.007988 | -0.322145 |
| C | 2.942098 | 0.674466 | -0.621801 |
| C | 0.855841 | 2.891520 | -0.371388 |
| C | 2.070594 | 2.815766 | 0.282533 |
| C | -0.049607 | 4.382551 | 1.276218 |
| C | -0.233597 | 3.677765 | 0.108664 |
| H | -0.854372 | 5.019638 | 1.655370 |
| O | 0.685150 | 2.172897 | -1.516474 |
| O | 1.704631 | 0.146532 | -0.405842 |
| P | 0.421169 | 0.550947 | -1.390152 |
| O | -0.770861 | 0.322183 | -0.472436 |
| O | 0.514230 | -0.056766 | -2.732984 |
| H | -1.488321 | -1.265114 | -0.425023 |
| H | -6.611124 | -1.096759 | -3.222620 |
| C | -5.671710 | -1.296568 | -2.700146 |
| C | -3.285747 | -1.793151 | -1.326158 |
| C | -5.077691 | -0.290106 | -1.947126 |
| C | -5.054743 | -2.544361 | -2.808927 |
| C | -3.864178 | -2.780228 | -2.130147 |
| C | -3.873845 | -0.510797 | -1.268034 |
| H | -5.538469 | 0.697185 | -1.856609 |
| H | -5.492299 | -3.329960 | -3.430262 |
| H | -3.371430 | -3.751924 | -2.226109 |
| N | -2.134413 | -2.061801 | -0.545601 |
| C | -1.864165 | -3.224242 | 0.068171 |
| H | -2.402990 | -4.092518 | -0.324376 |
| C | -0.469760 | -3.505152 | 0.497156 |
| C | 2.089053 | -4.123397 | 1.456349 |
| C | -0.015388 | -4.832462 | 0.513313 |
| C | 0.392552 | -2.486154 | 0.923949 |
| C | 1.665989 | -2.796236 | 1.394124 |
| C | 1.250988 | -5.142954 | 1.000874 |
| H | -0.659064 | -5.632814 | 0.137217 |
| H | 0.083736 | -1.438420 | 0.895247 |
| H | 2.330197 | -1.985930 | 1.704872 |
| H | 1.596036 | -6.180581 | 1.002639 |
| H | 3.087438 | -4.365795 | 1.829643 |
| O | -3.366680 | 0.498580 | -0.539623 |
| H | -2.370935 | 0.523357 | -0.539106 |
| C | -1.540612 | 3.681385 | -0.596622 |
| C | -2.995927 | -3.467176 | 1.807166 |
| C | -2.401134 | -2.404683 | 2.522388 |
| O | -2.810164 | -1.205104 | 2.281193 |
| Si | -2.522758 | 0.306712 | 3.135895 |
| C | -3.980046 | 1.312340 | 2.566441 |
| C | -0.857635 | 0.968470 | 2.647854 |
| C | -2.645716 | -0.074880 | 4.968045 |
| O | -1.365010 | -2.419696 | 3.337407 |
| C | -0.767653 | -3.547846 | 3.956872 |
| H | -3.927632 | 2.346346 | 2.952226 |
| H | -4.922528 | 0.863545 | 2.927092 |
| H | -4.006957 | 1.333028 | 1.462794 |
| H | -0.708912 | 1.983226 | 3.061715 |
| H | -0.758073 | 1.019882 | 1.548692 |
| H | -0.047940 | 0.325003 | 3.033711 |
| H | -2.715080 | 0.873655 | 5.531917 |
| H | -3.553318 | -0.661202 | 5.198275 |
| H | -1.766882 | -0.625693 | 5.341819 |
| H | -1.528073 | -4.181369 | 4.437156 |
| H | -0.101464 | -3.129844 | 4.723690 |
| H | -0.169538 | -4.121747 | 3.233831 |
| C | 3.772746 | -1.646865 | -1.264708 |
| C | 2.694010 | -2.158628 | -2.001352 |
| C | 2.499569 | -3.531207 | -2.104406 |
| C | 3.396340 | -4.391105 | -1.480832 |
| C | 4.503517 | -3.917183 | -0.785130 |
| C | 4.681665 | -2.543237 | -0.679682 |
| H | 1.986588 | -1.482877 | -2.490808 |
| H | 1.647572 | -3.936899 | -2.650713 |
| N | 3.126545 | -5.833318 | -1.489021 |
| H | 5.187088 | -4.621030 | -0.309179 |
| H | 5.526231 | -2.155570 | -0.103132 |
| C | -2.723173 | 3.604871 | 0.151095 |
| C | -3.965510 | 3.548647 | -0.467510 |
| C | -4.017801 | 3.588804 | -1.854218 |
| C | -2.867538 | 3.695950 | -2.629697 |
| C | -1.631990 | 3.737106 | -1.997060 |
| H | -2.666085 | 3.536170 | 1.239652 |
| H | -4.885230 | 3.441309 | 0.107958 |
| N | -5.320404 | 3.485547 | -2.523203 |
| H | -2.949793 | 3.731203 | -3.716555 |
| H | -0.725822 | 3.798536 | -2.600146 |
| O | 3.856665 | -6.547161 | -0.831050 |
| O | 2.172151 | -6.228566 | -2.122978 |
| O | -5.365593 | 3.717015 | -3.710542 |
| O | -6.278137 | 3.169056 | -1.844975 |
| C | 5.486695 | 1.745433 | -1.105357 |
| C | 4.444233 | 2.586623 | -0.623536 |
| C | 6.760020 | 2.305876 | -1.400161 |
| C | 6.990969 | 3.650055 | -1.243817 |
| H | 7.552261 | 1.644783 | -1.764738 |
| H | 7.972042 | 4.072658 | -1.477650 |
| C | 4.709238 | 3.978993 | -0.493766 |
| C | 5.947143 | 4.494455 | -0.794724 |
| H | 3.911399 | 4.646831 | -0.162563 |
| H | 6.124807 | 5.568902 | -0.694200 |
| C | 2.219277 | 3.481223 | 1.543899 |
| C | 1.151044 | 4.291324 | 2.025866 |
| C | 3.378237 | 3.341639 | 2.357767 |
| C | 3.480997 | 3.996472 | 3.561806 |
| H | 4.192368 | 2.696938 | 2.020711 |
| H | 4.379864 | 3.870090 | 4.171918 |
| C | 1.293540 | 4.969651 | 3.267980 |
| C | 2.433173 | 4.830347 | 4.020981 |
| H | 0.470637 | 5.600653 | 3.618172 |
| H | 2.530793 | 5.353165 | 4.976520 |
| C | -2.817479 | -4.926264 | 2.177715 |
| H | -1.781649 | -5.232762 | 2.364889 |
| H | -3.429107 | -5.193415 | 3.059272 |
| H | -3.187820 | -5.547486 | 1.342959 |
| C | -4.406508 | -3.182173 | 1.314514 |
| H | -5.134771 | -3.373370 | 2.125772 |
| H | -4.536470 | -2.147214 | 0.973547 |
| H | -4.665788 | -3.851047 | 0.477451 |
| Charge: | 0 |
| Multiplicity: | 1 |