| Title: | Mannich_S_initial_TS6_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489925 |
| 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_TS6_1 | |||
| C | 1.420460 | 3.287433 | -0.029042 |
| H | 1.462583 | 5.007020 | 1.242924 |
| C | 1.995846 | 4.111477 | 0.909751 |
| C | 3.392803 | 1.806787 | 0.071068 |
| C | 2.163125 | 2.148836 | -0.461130 |
| C | 3.326930 | -0.639085 | -0.313999 |
| C | 4.045879 | 0.543018 | -0.376595 |
| C | 5.237570 | -1.954437 | -0.962004 |
| C | 3.915697 | -1.907366 | -0.595764 |
| H | 5.708486 | -2.920253 | -1.169488 |
| O | 2.024991 | -0.626182 | 0.085202 |
| O | 1.609734 | 1.340733 | -1.409804 |
| P | 0.838713 | -0.025128 | -0.902119 |
| O | 0.580840 | -0.872459 | -2.092550 |
| O | -0.277860 | 0.350616 | 0.048148 |
| H | -1.972982 | 0.712003 | 0.145258 |
| H | -3.718478 | 2.693169 | 5.377946 |
| C | -3.565968 | 2.320400 | 4.361279 |
| C | -3.152796 | 1.337181 | 1.764758 |
| C | -2.362747 | 1.716995 | 4.020219 |
| C | -4.565024 | 2.463490 | 3.397247 |
| C | -4.345777 | 1.983625 | 2.111534 |
| C | -2.125181 | 1.223121 | 2.728771 |
| H | -1.555232 | 1.607835 | 4.748672 |
| H | -5.507981 | 2.961196 | 3.636937 |
| H | -5.112418 | 2.140684 | 1.350410 |
| N | -2.950735 | 0.838352 | 0.456756 |
| C | -3.915837 | 0.455488 | -0.389582 |
| H | -4.919626 | 0.806810 | -0.142742 |
| C | -3.618541 | 0.418121 | -1.840515 |
| C | -3.071375 | 0.484717 | -4.584314 |
| C | -4.550582 | 0.959998 | -2.734299 |
| C | -2.420408 | -0.106961 | -2.335533 |
| C | -2.145192 | -0.070172 | -3.698614 |
| C | -4.274307 | 0.998929 | -4.099659 |
| H | -5.481497 | 1.394514 | -2.357593 |
| H | -1.680889 | -0.553405 | -1.671904 |
| H | -1.185725 | -0.465787 | -4.041761 |
| H | -4.998227 | 1.450032 | -4.783144 |
| H | -2.852994 | 0.523274 | -5.655560 |
| O | -0.939422 | 0.639360 | 2.521652 |
| H | -0.650758 | 0.536045 | 1.571823 |
| C | 3.069507 | -3.128376 | -0.476269 |
| C | -4.641427 | -1.513188 | 0.023017 |
| C | -3.376431 | -2.056510 | 0.306400 |
| O | -2.838240 | -1.799389 | 1.455413 |
| Si | -1.682461 | -2.775761 | 2.352705 |
| C | -2.242283 | -4.548704 | 2.108963 |
| C | -1.956264 | -2.192511 | 4.099980 |
| C | 0.048062 | -2.513098 | 1.745772 |
| O | -2.549610 | -2.701474 | -0.495030 |
| C | -2.906060 | -3.525635 | -1.595963 |
| H | -3.307632 | -4.681113 | 2.370263 |
| H | -1.655428 | -5.217135 | 2.765519 |
| H | -2.090337 | -4.899411 | 1.073542 |
| H | -3.017266 | -2.271352 | 4.393610 |
| H | -1.640426 | -1.140443 | 4.197445 |
| H | -1.357968 | -2.799286 | 4.803582 |
| H | 0.124219 | -2.674908 | 0.658434 |
| H | 0.415728 | -1.500976 | 1.968470 |
| H | 0.717853 | -3.237497 | 2.244104 |
| H | -2.910505 | -2.933986 | -2.524256 |
| H | -3.880765 | -4.006744 | -1.430279 |
| H | -2.125622 | -4.298273 | -1.645838 |
| C | 0.028694 | 3.507000 | -0.502449 |
| C | -0.970701 | 3.791364 | 0.439735 |
| C | -2.298631 | 3.934255 | 0.056098 |
| C | -2.621115 | 3.791941 | -1.288142 |
| C | -1.652874 | 3.536962 | -2.255209 |
| C | -0.330741 | 3.390684 | -1.855017 |
| H | -0.713600 | 3.852958 | 1.500470 |
| H | -3.081108 | 4.119402 | 0.792736 |
| N | -4.024423 | 3.867915 | -1.693474 |
| H | -1.945491 | 3.428693 | -3.300727 |
| H | 0.430979 | 3.160881 | -2.600880 |
| C | 2.054106 | -3.358647 | -1.413308 |
| C | 1.169634 | -4.415913 | -1.250227 |
| C | 1.319013 | -5.253983 | -0.150100 |
| C | 2.358158 | -5.091209 | 0.761171 |
| C | 3.232321 | -4.020856 | 0.590420 |
| H | 1.904933 | -2.657865 | -2.235551 |
| H | 0.354109 | -4.574530 | -1.955368 |
| N | 0.312345 | -6.294658 | 0.091503 |
| H | 2.448467 | -5.774496 | 1.606578 |
| H | 4.027987 | -3.849405 | 1.320452 |
| O | -4.270714 | 4.125293 | -2.850209 |
| O | -4.869350 | 3.645659 | -0.844766 |
| O | 0.496753 | -7.061523 | 1.010022 |
| O | -0.664973 | -6.314762 | -0.632919 |
| C | 3.254492 | 3.814776 | 1.493302 |
| C | 3.946754 | 2.629324 | 1.109589 |
| C | 3.807437 | 4.655574 | 2.498324 |
| C | 4.980451 | 4.323495 | 3.129151 |
| H | 3.270137 | 5.569326 | 2.770281 |
| H | 5.394524 | 4.974379 | 3.904198 |
| C | 5.140489 | 2.296264 | 1.809546 |
| C | 5.642907 | 3.120320 | 2.788105 |
| H | 5.659710 | 1.366687 | 1.570699 |
| H | 6.560703 | 2.839304 | 3.312359 |
| C | 5.393453 | 0.497566 | -0.867336 |
| C | 5.996814 | -0.765754 | -1.134458 |
| C | 6.151904 | 1.673194 | -1.127931 |
| C | 7.444278 | 1.595544 | -1.588561 |
| H | 5.691120 | 2.650081 | -0.966427 |
| H | 8.004390 | 2.513589 | -1.787471 |
| C | 7.340209 | -0.814334 | -1.597676 |
| C | 8.053749 | 0.338383 | -1.815785 |
| H | 7.793146 | -1.791928 | -1.789574 |
| H | 9.084627 | 0.289166 | -2.177334 |
| C | -5.443645 | -1.861050 | -1.211982 |
| H | -6.190401 | -1.066617 | -1.386659 |
| H | -4.848304 | -1.933643 | -2.130804 |
| H | -6.008437 | -2.802238 | -1.073600 |
| C | -5.512447 | -1.240939 | 1.239005 |
| H | -6.019308 | -2.168793 | 1.566901 |
| H | -4.938075 | -0.843033 | 2.087340 |
| H | -6.305632 | -0.514663 | 0.989169 |
| Charge: | 0 |
| Multiplicity: | 1 |