| Title: | Mannich_R_second_TS74 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490483 |
| 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_second_TS74 | |||
| C | 0.379676 | 3.156316 | -0.408488 |
| H | 0.007218 | 4.780334 | 0.938497 |
| C | 0.717208 | 4.014527 | 0.616597 |
| C | 2.620196 | 2.128870 | -0.225781 |
| C | 1.377244 | 2.221891 | -0.831869 |
| C | 3.150879 | -0.236403 | -0.706877 |
| C | 3.576573 | 1.078358 | -0.676168 |
| C | 5.350330 | -1.056252 | -1.233296 |
| C | 4.033055 | -1.324816 | -0.962516 |
| H | 6.046591 | -1.879317 | -1.420141 |
| O | 1.845554 | -0.532221 | -0.443149 |
| O | 1.102449 | 1.390343 | -1.874400 |
| P | 0.705433 | -0.191483 | -1.611848 |
| O | 0.903718 | -0.945167 | -2.865022 |
| O | -0.585915 | -0.253607 | -0.817312 |
| H | -1.729297 | 0.403986 | 0.287863 |
| H | -7.164944 | 0.874043 | -1.799163 |
| C | -6.232282 | 0.784758 | -1.236625 |
| C | -3.809795 | 0.589749 | 0.158967 |
| C | -5.149506 | 0.124779 | -1.798616 |
| C | -6.111715 | 1.367645 | 0.026794 |
| C | -4.903795 | 1.274619 | 0.703152 |
| C | -3.924493 | 0.008526 | -1.122503 |
| H | -5.211079 | -0.319125 | -2.794927 |
| H | -6.943761 | 1.922377 | 0.465952 |
| H | -4.797373 | 1.772535 | 1.670536 |
| N | -2.581067 | 0.524117 | 0.859361 |
| C | -2.445273 | 0.504850 | 2.185106 |
| H | -3.337052 | 0.770171 | 2.756554 |
| C | -1.162139 | 0.870392 | 2.815040 |
| C | 1.230350 | 1.602613 | 4.079696 |
| C | -1.183194 | 1.531637 | 4.051239 |
| C | 0.073446 | 0.585947 | 2.217573 |
| C | 1.258244 | 0.935424 | 2.855025 |
| C | 0.005454 | 1.906448 | 4.673964 |
| H | -2.140733 | 1.765035 | 4.527011 |
| H | 0.121808 | 0.090125 | 1.247127 |
| H | 2.210879 | 0.690456 | 2.380402 |
| H | -0.026135 | 2.435758 | 5.630237 |
| H | 2.166374 | 1.894708 | 4.563700 |
| O | -2.965268 | -0.689206 | -1.737549 |
| H | -2.037896 | -0.559138 | -1.391620 |
| C | 3.459441 | -2.697405 | -0.876437 |
| C | -2.846845 | -1.540733 | 2.978376 |
| C | -1.922019 | -2.110866 | 2.107060 |
| O | -2.190744 | -2.319105 | 0.853972 |
| Si | -2.550585 | -3.695358 | -0.152138 |
| C | -1.427348 | -3.588244 | -1.628650 |
| C | -4.361552 | -3.587538 | -0.583187 |
| C | -2.233581 | -5.203265 | 0.915457 |
| O | -0.690107 | -2.315393 | 2.532827 |
| C | 0.344215 | -2.681186 | 1.625375 |
| H | -0.404904 | -3.285948 | -1.349593 |
| H | -1.796213 | -2.847297 | -2.356542 |
| H | -1.367386 | -4.574801 | -2.123535 |
| H | -5.003977 | -3.710468 | 0.305609 |
| H | -4.617102 | -4.390351 | -1.299094 |
| H | -4.596272 | -2.621918 | -1.060280 |
| H | -1.170402 | -5.380972 | 1.150238 |
| H | -2.591596 | -6.102124 | 0.380779 |
| H | -2.791472 | -5.142954 | 1.867754 |
| H | 0.336760 | -3.771883 | 1.469671 |
| H | 1.285241 | -2.387568 | 2.108334 |
| H | 0.241018 | -2.152694 | 0.667825 |
| C | -0.987476 | 3.207656 | -0.999568 |
| C | -2.066398 | 3.603541 | -0.188660 |
| C | -3.351921 | 3.728868 | -0.698059 |
| C | -3.577197 | 3.403161 | -2.029683 |
| C | -2.544756 | 2.977761 | -2.856801 |
| C | -1.253741 | 2.899125 | -2.344990 |
| H | -1.904518 | 3.799599 | 0.873830 |
| H | -4.186037 | 4.047518 | -0.073542 |
| N | -4.940274 | 3.503397 | -2.568348 |
| H | -2.755585 | 2.721105 | -3.895457 |
| H | -0.443261 | 2.591269 | -3.003954 |
| C | 2.687800 | -3.205022 | -1.928138 |
| C | 1.995189 | -4.401269 | -1.778060 |
| C | 2.071378 | -5.071091 | -0.561621 |
| C | 2.882109 | -4.624518 | 0.478258 |
| C | 3.583993 | -3.436134 | 0.307431 |
| H | 2.559182 | -2.617701 | -2.838760 |
| H | 1.358499 | -4.787332 | -2.574361 |
| N | 1.203861 | -6.234454 | -0.336143 |
| H | 2.924969 | -5.185231 | 1.412817 |
| H | 4.199574 | -3.046805 | 1.123145 |
| O | -5.780374 | 4.036096 | -1.874343 |
| O | -5.143192 | 3.051416 | -3.673843 |
| O | 0.615835 | -6.699298 | -1.287125 |
| O | 1.100434 | -6.641202 | 0.804823 |
| C | 1.953631 | 3.935675 | 1.300566 |
| C | 2.913012 | 2.964562 | 0.902059 |
| C | 2.221835 | 4.773412 | 2.418140 |
| C | 3.378005 | 4.631400 | 3.143471 |
| H | 1.476837 | 5.523092 | 2.701504 |
| H | 3.572191 | 5.274037 | 4.006643 |
| C | 4.091961 | 2.827056 | 1.688583 |
| H | 4.823370 | 2.059357 | 1.430546 |
| C | 4.315169 | 3.634769 | 2.778162 |
| H | 5.226711 | 3.505249 | 3.368665 |
| C | 4.930574 | 1.363078 | -1.055608 |
| C | 5.823115 | 0.282509 | -1.317174 |
| C | 5.416055 | 2.691389 | -1.209524 |
| C | 6.720632 | 2.931161 | -1.569055 |
| H | 4.733393 | 3.528936 | -1.049758 |
| H | 7.069197 | 3.960730 | -1.689271 |
| C | 7.170038 | 0.562924 | -1.675227 |
| C | 7.614066 | 1.856981 | -1.794650 |
| H | 7.846994 | -0.275404 | -1.866140 |
| H | 8.650820 | 2.060215 | -2.076743 |
| C | -2.512729 | -1.455098 | 4.444870 |
| H | -3.072470 | -0.629474 | 4.920437 |
| H | -2.806764 | -2.385986 | 4.966722 |
| H | -1.439599 | -1.290138 | 4.619284 |
| C | -4.313624 | -1.663675 | 2.637441 |
| H | -4.901303 | -0.872700 | 3.136118 |
| H | -4.502842 | -1.590615 | 1.556452 |
| H | -4.716989 | -2.631805 | 2.993550 |
| Charge: | 0 |
| Multiplicity: | 1 |