| Title: | Mannich_S_second_TS197 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490236 |
| 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_TS197 | |||
| C | -0.070825 | -3.235639 | 0.345596 |
| H | -0.716188 | -4.775492 | -0.989061 |
| C | 0.096559 | -4.096067 | -0.716595 |
| C | 2.214293 | -2.388336 | -0.007627 |
| C | 1.001950 | -2.343101 | 0.659765 |
| C | 3.231409 | -0.204370 | 0.600654 |
| C | 3.366793 | -1.571544 | 0.469454 |
| C | 5.565900 | 0.089387 | 1.095181 |
| C | 4.331897 | 0.655162 | 0.888890 |
| H | 6.427359 | 0.730836 | 1.305283 |
| O | 2.027482 | 0.376095 | 0.358921 |
| O | 0.838099 | -1.449767 | 1.681550 |
| P | 0.708041 | 0.157572 | 1.328583 |
| O | 0.751960 | 0.929797 | 2.589467 |
| O | -0.411715 | 0.353792 | 0.315238 |
| H | -1.746927 | -0.052737 | -0.583735 |
| H | -0.726446 | -3.624332 | -5.092921 |
| C | -1.081182 | -2.942739 | -4.314772 |
| C | -1.958446 | -1.187121 | -2.326207 |
| C | -0.182023 | -2.080302 | -3.700245 |
| C | -2.420741 | -2.958187 | -3.921305 |
| C | -2.846693 | -2.087399 | -2.923573 |
| C | -0.594232 | -1.200382 | -2.693263 |
| H | 0.876852 | -2.073139 | -3.970576 |
| H | -3.129841 | -3.653254 | -4.377965 |
| H | -3.886149 | -2.114356 | -2.584608 |
| N | -2.413007 | -0.276241 | -1.340503 |
| C | -3.580034 | 0.365485 | -1.359163 |
| H | -4.282110 | 0.044495 | -2.132493 |
| C | -4.189463 | 0.822285 | -0.093554 |
| C | -5.443389 | 1.565058 | 2.302204 |
| C | -5.581498 | 0.974056 | -0.034626 |
| C | -3.426011 | 1.074158 | 1.058482 |
| C | -4.054209 | 1.436103 | 2.246933 |
| C | -6.205403 | 1.341124 | 1.155607 |
| H | -6.185991 | 0.782527 | -0.926276 |
| H | -2.335764 | 0.994530 | 1.036946 |
| H | -3.446115 | 1.612555 | 3.138513 |
| H | -7.293873 | 1.436717 | 1.191105 |
| H | -5.933273 | 1.834358 | 3.241908 |
| O | 0.328115 | -0.381224 | -2.171924 |
| H | 0.102551 | -0.054843 | -1.266231 |
| C | 4.115178 | 2.126516 | 0.882722 |
| C | -3.296105 | 2.201168 | -2.620953 |
| C | -3.221801 | 3.059688 | -1.524413 |
| O | -2.169584 | 3.181711 | -0.787250 |
| Si | -0.725417 | 4.064778 | -0.373611 |
| C | -0.676037 | 3.973814 | 1.483464 |
| C | -0.987384 | 5.810959 | -0.997487 |
| C | 0.703601 | 3.259830 | -1.249681 |
| O | -4.326226 | 3.678473 | -1.143278 |
| C | -4.374210 | 4.374392 | 0.092529 |
| H | -0.028862 | 4.783311 | 1.864680 |
| H | -0.283877 | 3.007456 | 1.850525 |
| H | -1.684660 | 4.126353 | 1.906739 |
| H | -1.832034 | 6.322747 | -0.504826 |
| H | -1.152156 | 5.836141 | -2.089553 |
| H | -0.078180 | 6.400673 | -0.777483 |
| H | 0.776013 | 2.190693 | -0.997332 |
| H | 0.618480 | 3.358852 | -2.345536 |
| H | 1.648911 | 3.738110 | -0.934778 |
| H | -5.430942 | 4.630386 | 0.245166 |
| H | -3.774323 | 5.297114 | 0.040620 |
| H | -4.021322 | 3.739574 | 0.918626 |
| C | -1.324163 | -3.320434 | 1.146283 |
| C | -1.796176 | -4.583795 | 1.538769 |
| C | -2.999596 | -4.724977 | 2.221006 |
| C | -3.738192 | -3.583507 | 2.514303 |
| C | -3.295129 | -2.315616 | 2.155429 |
| C | -2.086822 | -2.193172 | 1.480705 |
| H | -1.201712 | -5.473658 | 1.315806 |
| H | -3.369459 | -5.703279 | 2.530023 |
| N | -5.021693 | -3.720329 | 3.220666 |
| H | -3.897532 | -1.438861 | 2.398258 |
| H | -1.736599 | -1.205048 | 1.192809 |
| C | 3.196426 | 2.716245 | 1.763007 |
| C | 2.910508 | 4.071770 | 1.675969 |
| C | 3.556743 | 4.836596 | 0.709352 |
| C | 4.516038 | 4.293774 | -0.138792 |
| C | 4.787560 | 2.931357 | -0.046451 |
| H | 2.656792 | 2.102780 | 2.489038 |
| H | 2.180121 | 4.531514 | 2.341295 |
| N | 3.165523 | 6.239440 | 0.533348 |
| H | 5.009464 | 4.927507 | -0.877055 |
| H | 5.502530 | 2.474863 | -0.736369 |
| O | -5.647008 | -2.707649 | 3.451498 |
| O | -5.379076 | -4.837651 | 3.525713 |
| O | 3.915565 | 6.966543 | -0.077587 |
| O | 2.093335 | 6.583070 | 0.994994 |
| C | 1.265580 | -4.088926 | -1.514982 |
| C | 2.333405 | -3.214319 | -1.174951 |
| C | 1.374028 | -4.918917 | -2.663767 |
| C | 2.483906 | -4.863075 | -3.468895 |
| H | 0.543322 | -5.588778 | -2.905026 |
| H | 2.557123 | -5.499614 | -4.355161 |
| C | 3.461003 | -3.163199 | -2.041589 |
| C | 3.531179 | -3.961831 | -3.157987 |
| H | 4.272274 | -2.466230 | -1.823247 |
| H | 4.403367 | -3.897469 | -3.814704 |
| C | 4.635031 | -2.165868 | 0.786175 |
| C | 5.743122 | -1.320313 | 1.084981 |
| C | 4.831855 | -3.574046 | 0.834274 |
| C | 6.062970 | -4.107559 | 1.132501 |
| H | 3.986391 | -4.237917 | 0.642505 |
| H | 6.187214 | -5.193443 | 1.171016 |
| C | 7.006546 | -1.901868 | 1.379344 |
| C | 7.168525 | -3.265285 | 1.398685 |
| H | 7.849284 | -1.239787 | 1.600777 |
| H | 8.143793 | -3.701934 | 1.630993 |
| C | -4.553487 | 2.214351 | -3.455575 |
| H | -4.602532 | 1.309168 | -4.086055 |
| H | -5.462081 | 2.260857 | -2.833890 |
| H | -4.578538 | 3.085784 | -4.137137 |
| C | -2.006137 | 1.859493 | -3.319675 |
| H | -1.636743 | 2.719679 | -3.910921 |
| H | -1.209259 | 1.575298 | -2.615558 |
| H | -2.151292 | 1.019896 | -4.018565 |
| Charge: | 0 |
| Multiplicity: | 1 |