| Title: | Mannich_S_initial_TS74_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489955 |
| 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_TS74_0 | |||
| C | 2.947523 | 2.301917 | 1.349980 |
| H | 4.422998 | 3.715647 | 1.977124 |
| C | 4.229426 | 2.684223 | 1.666598 |
| C | 3.768901 | 0.047118 | 0.772393 |
| C | 2.732712 | 0.950420 | 0.939998 |
| C | 2.454585 | -2.054718 | 0.625669 |
| C | 3.474155 | -1.265221 | 0.125615 |
| C | 2.728098 | -3.695176 | -1.108853 |
| C | 2.026459 | -3.259119 | -0.010668 |
| H | 2.433052 | -4.626141 | -1.603080 |
| O | 1.804298 | -1.659083 | 1.754148 |
| O | 1.460432 | 0.563144 | 0.644750 |
| P | 0.674672 | -0.464293 | 1.696800 |
| O | -0.520624 | -0.914041 | 0.867829 |
| O | 0.507888 | 0.102213 | 3.051038 |
| H | -1.851576 | 0.273867 | 0.913742 |
| H | -6.307295 | -1.089911 | 4.483766 |
| C | -5.577169 | -0.720384 | 3.758427 |
| C | -3.712721 | 0.189098 | 1.881723 |
| C | -4.534647 | -1.543840 | 3.355733 |
| C | -5.681634 | 0.578110 | 3.252746 |
| C | -4.744432 | 1.024492 | 2.329651 |
| C | -3.580659 | -1.106379 | 2.426367 |
| H | -4.429304 | -2.563351 | 3.734936 |
| H | -6.479144 | 1.246101 | 3.587496 |
| H | -4.797155 | 2.050410 | 1.953429 |
| N | -2.810971 | 0.652148 | 0.888527 |
| C | -3.194754 | 1.329211 | -0.205729 |
| H | -4.207817 | 1.734683 | -0.151408 |
| C | -2.236420 | 2.203732 | -0.917962 |
| C | -0.507928 | 3.882689 | -2.341861 |
| C | -2.711447 | 3.392871 | -1.487309 |
| C | -0.882817 | 1.875691 | -1.049829 |
| C | -0.026625 | 2.707966 | -1.762852 |
| C | -1.850409 | 4.231731 | -2.191956 |
| H | -3.761494 | 3.673037 | -1.365538 |
| H | -0.484626 | 0.967906 | -0.595008 |
| H | 1.031495 | 2.443819 | -1.842675 |
| H | -2.225712 | 5.170273 | -2.607875 |
| H | 0.170861 | 4.544912 | -2.886722 |
| O | -2.633645 | -1.983544 | 2.070867 |
| H | -1.841552 | -1.600530 | 1.609189 |
| C | 0.742274 | -3.881119 | 0.402315 |
| C | -3.855230 | -0.155602 | -1.602781 |
| C | -3.268554 | 0.368483 | -2.763597 |
| O | -2.077554 | 0.107492 | -3.182083 |
| Si | -0.797807 | -0.978070 | -3.619317 |
| C | 0.503943 | -1.009867 | -2.298912 |
| C | -0.155546 | -0.207409 | -5.196284 |
| C | -1.570505 | -2.651062 | -3.937621 |
| O | -3.923196 | 1.295364 | -3.436167 |
| C | -3.289307 | 1.937921 | -4.533380 |
| H | 1.032478 | -0.045467 | -2.222252 |
| H | 1.258778 | -1.773753 | -2.565429 |
| H | 0.109597 | -1.256723 | -1.297414 |
| H | 0.151559 | 0.838014 | -5.015103 |
| H | -0.911870 | -0.212453 | -6.000667 |
| H | 0.730450 | -0.758352 | -5.560235 |
| H | -1.886490 | -3.142744 | -3.003578 |
| H | -2.448506 | -2.575972 | -4.603320 |
| H | -0.831052 | -3.306852 | -4.433121 |
| H | -3.119250 | 1.220765 | -5.353137 |
| H | -2.333966 | 2.390184 | -4.225220 |
| H | -3.988790 | 2.718671 | -4.859583 |
| C | 1.818324 | 3.272975 | 1.309970 |
| C | 0.611601 | 3.027208 | 1.981966 |
| C | -0.482718 | 3.863345 | 1.796131 |
| C | -0.355212 | 4.967019 | 0.959437 |
| C | 0.852081 | 5.284498 | 0.346508 |
| C | 1.934381 | 4.429201 | 0.524490 |
| H | 0.515737 | 2.152883 | 2.631905 |
| H | -1.437675 | 3.652380 | 2.278724 |
| N | -1.538555 | 5.787009 | 0.671242 |
| H | 0.918189 | 6.165570 | -0.292515 |
| H | 2.874125 | 4.635587 | 0.004155 |
| C | -0.233531 | -4.099790 | -0.580475 |
| C | -1.529573 | -4.461304 | -0.234929 |
| C | -1.837247 | -4.621965 | 1.109427 |
| C | -0.873435 | -4.496068 | 2.103155 |
| C | 0.416169 | -4.125518 | 1.743885 |
| H | 0.011157 | -3.914162 | -1.629615 |
| H | -2.313187 | -4.578120 | -0.984692 |
| N | -3.234772 | -4.856882 | 1.493631 |
| H | -1.156046 | -4.635469 | 3.146570 |
| H | 1.165650 | -3.973776 | 2.521753 |
| O | -1.399376 | 6.740304 | -0.066711 |
| O | -2.593275 | 5.453280 | 1.168389 |
| O | -3.466764 | -5.109416 | 2.654847 |
| O | -4.075874 | -4.778175 | 0.622457 |
| C | 5.309638 | 1.761940 | 1.643289 |
| C | 5.083556 | 0.426621 | 1.200284 |
| C | 6.613672 | 2.145965 | 2.060076 |
| C | 7.648802 | 1.243544 | 2.060065 |
| H | 6.775574 | 3.175748 | 2.393059 |
| H | 8.646096 | 1.548500 | 2.388981 |
| C | 6.171772 | -0.488817 | 1.230176 |
| C | 7.418986 | -0.091309 | 1.648901 |
| H | 6.003817 | -1.524753 | 0.926845 |
| H | 8.238965 | -0.814587 | 1.672406 |
| C | 4.135911 | -1.680177 | -1.080000 |
| C | 3.788935 | -2.933932 | -1.664471 |
| C | 5.100934 | -0.876072 | -1.750229 |
| C | 5.718447 | -1.314164 | -2.897510 |
| H | 5.349289 | 0.107543 | -1.348337 |
| H | 6.455225 | -0.675078 | -3.392368 |
| C | 4.458267 | -3.368078 | -2.842061 |
| C | 5.407769 | -2.581402 | -3.445673 |
| H | 4.192058 | -4.341183 | -3.266526 |
| H | 5.914092 | -2.923688 | -4.352527 |
| C | -5.357337 | -0.020759 | -1.451997 |
| H | -5.645831 | -0.174688 | -0.398511 |
| H | -5.723082 | 0.966266 | -1.776153 |
| H | -5.883010 | -0.787936 | -2.050984 |
| C | -3.265574 | -1.436869 | -1.067817 |
| H | -3.518140 | -2.286022 | -1.728465 |
| H | -2.171625 | -1.394290 | -0.942736 |
| H | -3.688481 | -1.683193 | -0.084767 |
| Charge: | 0 |
| Multiplicity: | 1 |