| Title: | Mannich_S_second_TS70 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490168 |
| 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_second_TS70 | |||
| C | 3.142185 | 2.564609 | 0.965745 |
| H | 4.285483 | 4.213358 | 1.706973 |
| C | 4.297451 | 3.162407 | 1.401741 |
| C | 4.369589 | 0.469800 | 0.523728 |
| C | 3.189656 | 1.197165 | 0.555866 |
| C | 3.387726 | -1.787982 | 0.237765 |
| C | 4.354394 | -0.870454 | -0.134124 |
| C | 4.039475 | -3.344665 | -1.478704 |
| C | 3.176835 | -3.015304 | -0.463004 |
| H | 3.904713 | -4.284501 | -2.023406 |
| O | 2.562404 | -1.501180 | 1.276772 |
| O | 2.035693 | 0.644114 | 0.116917 |
| P | 1.245516 | -0.529337 | 1.017630 |
| O | 0.308968 | -1.139962 | 0.008494 |
| O | 0.789370 | -0.033050 | 2.338241 |
| H | -1.163333 | -0.340480 | 0.218863 |
| H | -4.514192 | -0.228568 | 4.994358 |
| C | -4.021870 | -0.130316 | 4.023073 |
| C | -2.737481 | 0.101459 | 1.543510 |
| C | -3.284909 | -1.199363 | 3.514998 |
| C | -4.114652 | 1.057821 | 3.301808 |
| C | -3.465661 | 1.170441 | 2.071678 |
| C | -2.640932 | -1.097000 | 2.279963 |
| H | -3.205181 | -2.136197 | 4.075460 |
| H | -4.670212 | 1.910108 | 3.700715 |
| H | -3.485112 | 2.122665 | 1.533600 |
| N | -2.058937 | 0.203088 | 0.314012 |
| C | -2.543147 | 0.889375 | -0.722774 |
| H | -3.489381 | 1.398114 | -0.529002 |
| C | -1.683599 | 1.598320 | -1.689172 |
| C | -0.121522 | 3.121662 | -3.441686 |
| C | -2.226285 | 2.717420 | -2.339262 |
| C | -0.348235 | 1.246651 | -1.927779 |
| C | 0.423950 | 2.009900 | -2.798921 |
| C | -1.450615 | 3.477351 | -3.209109 |
| H | -3.258328 | 3.016618 | -2.134351 |
| H | 0.095364 | 0.382105 | -1.428265 |
| H | 1.469229 | 1.733311 | -2.959969 |
| H | -1.881729 | 4.359046 | -3.690117 |
| H | 0.494452 | 3.721527 | -4.118178 |
| O | -1.960187 | -2.100308 | 1.718516 |
| H | -2.012078 | -2.921566 | 2.236550 |
| C | 1.928146 | -3.768696 | -0.178781 |
| C | -3.417832 | -0.587570 | -2.160419 |
| C | -4.343925 | -1.063853 | -1.237395 |
| O | -5.554104 | -0.601087 | -1.095196 |
| Si | -6.700519 | 0.550515 | -0.545016 |
| C | -8.146295 | 0.266735 | -1.691118 |
| C | -6.045688 | 2.294400 | -0.711855 |
| C | -7.104196 | 0.132464 | 1.228222 |
| O | -3.985133 | -2.067499 | -0.468780 |
| C | -4.867750 | -2.590332 | 0.509834 |
| H | -8.499998 | -0.777400 | -1.633283 |
| H | -7.867434 | 0.473868 | -2.739168 |
| H | -8.991561 | 0.927078 | -1.426575 |
| H | -5.710184 | 2.520054 | -1.738574 |
| H | -5.224716 | 2.537723 | -0.017277 |
| H | -6.873141 | 2.991473 | -0.481487 |
| H | -6.216545 | 0.226239 | 1.878775 |
| H | -7.875266 | 0.826127 | 1.611036 |
| H | -7.499578 | -0.894108 | 1.320603 |
| H | -5.015536 | -1.862711 | 1.324186 |
| H | -4.379213 | -3.493244 | 0.898571 |
| H | -5.836275 | -2.852501 | 0.054488 |
| C | 1.837213 | 3.271988 | 0.829173 |
| C | 0.738381 | 2.866946 | 1.600175 |
| C | -0.526867 | 3.375932 | 1.346819 |
| C | -0.683736 | 4.316113 | 0.331904 |
| C | 0.399629 | 4.793431 | -0.399516 |
| C | 1.661064 | 4.261734 | -0.145364 |
| H | 0.856950 | 2.081339 | 2.349922 |
| H | -1.386620 | 3.024123 | 1.917433 |
| N | -2.029489 | 4.775611 | -0.012016 |
| H | 0.240198 | 5.535251 | -1.182480 |
| H | 2.513982 | 4.581582 | -0.750343 |
| C | 1.016435 | -3.977756 | -1.221782 |
| C | -0.269495 | -4.433968 | -0.965440 |
| C | -0.635034 | -4.673131 | 0.354829 |
| C | 0.271931 | -4.554176 | 1.405438 |
| C | 1.557549 | -4.115119 | 1.128742 |
| H | 1.291651 | -3.690550 | -2.239575 |
| H | -1.008019 | -4.537588 | -1.761031 |
| N | -2.030480 | -4.972556 | 0.651259 |
| H | -0.038584 | -4.774703 | 2.427511 |
| H | 2.264845 | -3.975980 | 1.947614 |
| O | -2.141158 | 5.710656 | -0.772515 |
| O | -2.976396 | 4.173930 | 0.466424 |
| O | -2.411083 | -4.829936 | 1.807835 |
| O | -2.757191 | -5.315832 | -0.251217 |
| C | 5.508672 | 2.424672 | 1.512840 |
| C | 5.546605 | 1.063476 | 1.088973 |
| C | 6.681575 | 3.017655 | 2.054681 |
| C | 7.839774 | 2.293164 | 2.197745 |
| H | 6.641198 | 4.065440 | 2.368415 |
| H | 8.733454 | 2.759582 | 2.621774 |
| C | 6.754955 | 0.335105 | 1.271468 |
| C | 7.869434 | 0.932231 | 1.810460 |
| H | 6.786373 | -0.718884 | 0.985544 |
| H | 8.784389 | 0.348850 | 1.947660 |
| C | 5.208922 | -1.190971 | -1.245440 |
| C | 5.078119 | -2.462879 | -1.879558 |
| C | 6.158239 | -0.276345 | -1.783609 |
| C | 6.968466 | -0.626728 | -2.837460 |
| H | 6.239107 | 0.723950 | -1.356136 |
| H | 7.688547 | 0.097688 | -3.228704 |
| C | 5.941104 | -2.802198 | -2.957690 |
| C | 6.874838 | -1.910525 | -3.424401 |
| H | 5.836420 | -3.788667 | -3.420144 |
| H | 7.530755 | -2.181154 | -4.256577 |
| C | -2.208942 | -1.458457 | -2.416188 |
| H | -1.686387 | -1.736752 | -1.485405 |
| H | -2.500894 | -2.395583 | -2.927934 |
| H | -1.491172 | -0.930987 | -3.065223 |
| C | -3.944338 | 0.211934 | -3.327357 |
| H | -4.437937 | -0.451733 | -4.063443 |
| H | -4.676558 | 0.977953 | -3.026396 |
| H | -3.119539 | 0.725319 | -3.846489 |
| Charge: | 0 |
| Multiplicity: | 1 |