| Title: | Mannich_R_initial_TS25_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490255 |
| 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_TS25_0 | |||
| C | 1.069228 | 3.686183 | 0.459725 |
| H | 1.168391 | 5.302532 | 1.856515 |
| C | 1.685833 | 4.435177 | 1.435870 |
| C | 3.073130 | 2.264077 | 0.307572 |
| C | 1.793089 | 2.589471 | -0.095458 |
| C | 3.184458 | -0.122844 | -0.368599 |
| C | 3.775985 | 1.128719 | -0.349242 |
| C | 5.164421 | -1.118899 | -1.316048 |
| C | 3.889164 | -1.276732 | -0.826446 |
| H | 5.717708 | -1.997267 | -1.662463 |
| O | 1.925065 | -0.286536 | 0.134922 |
| O | 1.196735 | 1.824423 | -1.058354 |
| P | 0.597406 | 0.349587 | -0.632795 |
| O | 0.266998 | -0.388373 | -1.880822 |
| O | -0.419573 | 0.539756 | 0.473172 |
| H | -1.543347 | -0.447145 | 1.360007 |
| H | -6.535180 | 2.354162 | 2.637820 |
| C | -5.684741 | 1.690242 | 2.459977 |
| C | -3.499964 | 0.004362 | 1.964603 |
| C | -4.761656 | 2.011325 | 1.473127 |
| C | -5.515693 | 0.534614 | 3.225718 |
| C | -4.421660 | -0.287429 | 2.979716 |
| C | -3.654030 | 1.189842 | 1.209788 |
| H | -4.886242 | 2.912901 | 0.868371 |
| H | -6.218047 | 0.283574 | 4.024520 |
| H | -4.262870 | -1.172213 | 3.602035 |
| N | -2.416841 | -0.870909 | 1.713644 |
| C | -2.503416 | -2.209289 | 1.780976 |
| H | -3.445067 | -2.584024 | 2.190612 |
| C | -1.305029 | -3.006218 | 2.111783 |
| C | 0.923085 | -4.596959 | 2.716541 |
| C | -1.469897 | -4.292689 | 2.645551 |
| C | -0.006650 | -2.514385 | 1.915285 |
| C | 1.095690 | -3.305149 | 2.218359 |
| C | -0.363896 | -5.087475 | 2.936577 |
| H | -2.475524 | -4.673986 | 2.841780 |
| H | 0.164432 | -1.509584 | 1.525327 |
| H | 2.097817 | -2.904515 | 2.047649 |
| H | -0.506950 | -6.093038 | 3.340825 |
| H | 1.791613 | -5.224671 | 2.935060 |
| O | -2.845561 | 1.554156 | 0.212984 |
| H | -1.937080 | 1.147425 | 0.233020 |
| C | 3.290300 | -2.633091 | -0.724271 |
| C | -3.000596 | -3.168300 | -0.139079 |
| C | -3.770538 | -2.074330 | -0.546177 |
| O | -3.275121 | -1.046216 | -1.160026 |
| Si | -3.196390 | -0.592010 | -2.853426 |
| C | -2.016715 | -1.720021 | -3.746636 |
| C | -2.669601 | 1.184118 | -2.882215 |
| C | -4.943773 | -0.830469 | -3.500662 |
| O | -5.036398 | -2.045581 | -0.170689 |
| C | -5.843564 | -0.878109 | -0.261983 |
| H | -1.954694 | -1.391121 | -4.800978 |
| H | -2.342247 | -2.773874 | -3.741749 |
| H | -1.012906 | -1.627525 | -3.298758 |
| H | -2.706004 | 1.553303 | -3.923721 |
| H | -1.631540 | 1.272630 | -2.521806 |
| H | -3.317260 | 1.818181 | -2.257184 |
| H | -4.938837 | -0.732409 | -4.601722 |
| H | -5.645676 | -0.076833 | -3.105204 |
| H | -5.338922 | -1.835127 | -3.263561 |
| H | -6.669968 | -1.087713 | -0.958007 |
| H | -5.262205 | -0.013202 | -0.606291 |
| H | -6.236549 | -0.676741 | 0.745949 |
| C | -0.310503 | 4.008990 | 0.019020 |
| C | -1.282654 | 4.344628 | 0.972560 |
| C | -2.580933 | 4.658347 | 0.593558 |
| C | -2.906440 | 4.621704 | -0.757096 |
| C | -1.962032 | 4.317315 | -1.731414 |
| C | -0.666989 | 4.009958 | -1.338130 |
| H | -1.026883 | 4.323556 | 2.034833 |
| H | -3.346127 | 4.896470 | 1.332679 |
| N | -4.294462 | 4.859128 | -1.165601 |
| H | -2.252167 | 4.306802 | -2.782100 |
| H | 0.077038 | 3.758967 | -2.095367 |
| C | 2.087759 | -2.946638 | -1.370792 |
| C | 1.535885 | -4.215370 | -1.245915 |
| C | 2.175063 | -5.156848 | -0.447335 |
| C | 3.390828 | -4.889539 | 0.172298 |
| C | 3.947107 | -3.624063 | 0.020271 |
| H | 1.566957 | -2.182305 | -1.954271 |
| H | 0.604810 | -4.476639 | -1.746500 |
| N | 1.517213 | -6.447791 | -0.203257 |
| H | 3.869865 | -5.656556 | 0.781812 |
| H | 4.890523 | -3.384937 | 0.519025 |
| O | -5.115515 | 5.063049 | -0.292418 |
| O | -4.551463 | 4.824784 | -2.349695 |
| O | 0.442431 | -6.642303 | -0.730572 |
| O | 2.076818 | -7.235555 | 0.529685 |
| C | 2.975043 | 4.112560 | 1.929947 |
| C | 3.674016 | 2.998878 | 1.383942 |
| C | 3.567900 | 4.866723 | 2.979854 |
| C | 4.791106 | 4.515942 | 3.494710 |
| H | 3.023381 | 5.727967 | 3.379004 |
| H | 5.236616 | 5.098617 | 4.305744 |
| C | 4.927132 | 2.645463 | 1.958422 |
| H | 5.459559 | 1.769127 | 1.584345 |
| C | 5.468871 | 3.383199 | 2.983717 |
| H | 6.431001 | 3.088560 | 3.412183 |
| C | 5.062286 | 1.302399 | -0.960848 |
| C | 5.766616 | 0.159527 | -1.433064 |
| C | 5.659235 | 2.581861 | -1.141183 |
| C | 6.896009 | 2.709147 | -1.726457 |
| H | 5.118217 | 3.474162 | -0.819725 |
| H | 7.330965 | 3.703449 | -1.861429 |
| C | 7.050066 | 0.320417 | -2.023690 |
| C | 7.608389 | 1.566691 | -2.164170 |
| H | 7.581370 | -0.569550 | -2.374724 |
| H | 8.593776 | 1.681528 | -2.624189 |
| C | -3.743573 | -4.421648 | 0.268138 |
| H | -3.039165 | -5.167502 | 0.668523 |
| H | -4.528848 | -4.230565 | 1.018195 |
| H | -4.236778 | -4.883358 | -0.607716 |
| C | -1.667218 | -3.382484 | -0.805542 |
| H | -1.792107 | -3.858191 | -1.796207 |
| H | -1.103010 | -2.444606 | -0.943066 |
| H | -1.058346 | -4.071727 | -0.200363 |
| Charge: | 0 |
| Multiplicity: | 1 |