| Title: | Mannich_S_initial_TS496_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490134 |
| 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_TS496_0 | |||
| C | 3.058493 | 2.505140 | 0.691604 |
| H | 4.485405 | 3.979697 | 1.287328 |
| C | 4.319949 | 2.926796 | 1.038419 |
| C | 3.919875 | 0.226648 | 0.334893 |
| C | 2.865790 | 1.127963 | 0.361247 |
| C | 2.662664 | -1.908647 | 0.358409 |
| C | 3.689553 | -1.153723 | -0.179380 |
| C | 3.183474 | -3.792406 | -1.040423 |
| C | 2.365648 | -3.236340 | -0.082434 |
| H | 3.015596 | -4.821996 | -1.370521 |
| O | 1.909228 | -1.372633 | 1.348493 |
| O | 1.621276 | 0.723979 | -0.001228 |
| P | 0.719529 | -0.271317 | 1.001511 |
| O | -0.312839 | -0.871200 | 0.082421 |
| O | 0.359022 | 0.391024 | 2.278520 |
| H | -1.834360 | 0.009986 | 0.466982 |
| H | -3.930574 | -0.461888 | 5.882998 |
| C | -3.660872 | -0.234717 | 4.848030 |
| C | -2.967440 | 0.319572 | 2.190628 |
| C | -3.409779 | -1.277706 | 3.958559 |
| C | -3.559178 | 1.086316 | 4.419243 |
| C | -3.200089 | 1.352593 | 3.099574 |
| C | -3.063863 | -1.013315 | 2.632266 |
| H | -3.493448 | -2.319175 | 4.285539 |
| H | -3.732604 | 1.912260 | 5.113315 |
| H | -3.069184 | 2.387384 | 2.771126 |
| N | -2.605570 | 0.592368 | 0.851358 |
| C | -3.176607 | 1.568949 | 0.123382 |
| H | -3.900319 | 2.169698 | 0.684124 |
| C | -2.381869 | 2.353623 | -0.855973 |
| C | -0.922607 | 3.903360 | -2.680651 |
| C | -2.858096 | 3.606346 | -1.269645 |
| C | -1.159300 | 1.891196 | -1.360030 |
| C | -0.430646 | 2.669920 | -2.255672 |
| C | -2.142674 | 4.369891 | -2.188099 |
| H | -3.784432 | 4.004799 | -0.847986 |
| H | -0.755679 | 0.924784 | -1.049336 |
| H | 0.538650 | 2.306043 | -2.606591 |
| H | -2.518319 | 5.352148 | -2.486388 |
| H | -0.344118 | 4.517614 | -3.376683 |
| O | -2.850150 | -1.994966 | 1.734690 |
| H | -2.980855 | -2.875357 | 2.136501 |
| C | 1.147553 | -3.933614 | 0.403653 |
| C | -4.798587 | 0.746514 | -0.939334 |
| C | -3.999434 | 0.399794 | -2.040184 |
| O | -3.142641 | -0.564427 | -2.000934 |
| Si | -2.827719 | -2.184648 | -2.538236 |
| C | -3.760767 | -2.369134 | -4.155142 |
| C | -3.507098 | -3.314020 | -1.227270 |
| C | -0.983434 | -2.247466 | -2.718645 |
| O | -4.012193 | 1.194255 | -3.087900 |
| C | -3.004767 | 1.159564 | -4.089824 |
| H | -4.826438 | -2.099879 | -4.041272 |
| H | -3.722265 | -3.421308 | -4.491742 |
| H | -3.328913 | -1.748947 | -4.959240 |
| H | -4.597560 | -3.193992 | -1.107850 |
| H | -3.022596 | -3.071423 | -0.267067 |
| H | -3.309653 | -4.371302 | -1.477483 |
| H | -0.626990 | -1.539134 | -3.487479 |
| H | -0.514794 | -1.977332 | -1.751759 |
| H | -0.655815 | -3.260446 | -3.013058 |
| H | -3.421614 | 0.684251 | -4.991966 |
| H | -2.112437 | 0.620365 | -3.743792 |
| H | -2.739485 | 2.205476 | -4.301420 |
| C | 1.929024 | 3.471619 | 0.614358 |
| C | 0.753904 | 3.272082 | 1.352430 |
| C | -0.299465 | 4.171387 | 1.251040 |
| C | -0.173121 | 5.273770 | 0.413216 |
| C | 0.990842 | 5.514360 | -0.309878 |
| C | 2.039571 | 4.607713 | -0.200912 |
| H | 0.648350 | 2.390287 | 1.991705 |
| H | -1.223486 | 4.018382 | 1.809031 |
| N | -1.312785 | 6.182956 | 0.257299 |
| H | 1.054217 | 6.388040 | -0.959274 |
| H | 2.953325 | 4.768299 | -0.780096 |
| C | 0.673680 | -3.792068 | 1.719131 |
| C | -0.567288 | -4.290091 | 2.085840 |
| C | -1.315424 | -4.991974 | 1.146448 |
| C | -0.827497 | -5.254749 | -0.129313 |
| C | 0.392163 | -4.703643 | -0.496181 |
| H | 1.258441 | -3.241934 | 2.453950 |
| H | -0.955826 | -4.127201 | 3.092262 |
| N | -2.671946 | -5.405652 | 1.483094 |
| H | -1.424455 | -5.837234 | -0.832390 |
| H | 0.740496 | -4.829805 | -1.523737 |
| O | -1.207573 | 7.092136 | -0.539672 |
| O | -2.306929 | 5.966378 | 0.919317 |
| O | -3.163547 | -6.327197 | 0.878106 |
| O | -3.252996 | -4.770495 | 2.354550 |
| C | 5.407425 | 2.020891 | 1.141299 |
| C | 5.206792 | 0.651006 | 0.808189 |
| C | 6.684794 | 2.453177 | 1.591985 |
| C | 7.720915 | 1.563557 | 1.734644 |
| H | 6.823601 | 3.510973 | 1.836052 |
| H | 8.697874 | 1.905286 | 2.087745 |
| C | 6.293758 | -0.249349 | 0.992338 |
| C | 7.514436 | 0.194238 | 1.441949 |
| H | 6.148148 | -1.311456 | 0.784831 |
| H | 8.331218 | -0.519442 | 1.582652 |
| C | 4.464914 | -1.707558 | -1.252405 |
| C | 4.233211 | -3.057368 | -1.646978 |
| C | 5.444404 | -0.961167 | -1.966535 |
| C | 6.182020 | -1.537989 | -2.972446 |
| H | 5.604913 | 0.088220 | -1.713362 |
| H | 6.926308 | -0.941153 | -3.507291 |
| C | 5.025506 | -3.632616 | -2.679217 |
| C | 5.984883 | -2.894523 | -3.326287 |
| H | 4.846055 | -4.675751 | -2.957933 |
| H | 6.585458 | -3.344496 | -4.121720 |
| C | -5.804570 | 1.858638 | -1.123797 |
| H | -5.423009 | 2.670788 | -1.759068 |
| H | -6.729369 | 1.475074 | -1.594188 |
| H | -6.090906 | 2.279173 | -0.143714 |
| C | -5.223732 | -0.357834 | -0.002964 |
| H | -6.082041 | -0.913556 | -0.426682 |
| H | -4.411913 | -1.070550 | 0.198541 |
| H | -5.549940 | 0.063707 | 0.962721 |
| Charge: | 0 |
| Multiplicity: | 1 |