| Title: | Mannich_S_initial_TS154_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490001 |
| 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_TS154_0 | |||
| C | 3.189917 | 2.730689 | 0.589614 |
| H | 4.296694 | 4.427864 | 1.275301 |
| C | 4.332945 | 3.370926 | 0.994448 |
| C | 4.450280 | 0.629871 | 0.273024 |
| C | 3.272718 | 1.354616 | 0.231423 |
| C | 3.439288 | -1.623374 | 0.401379 |
| C | 4.401588 | -0.798632 | -0.157283 |
| C | 4.016632 | -3.455827 | -1.043512 |
| C | 3.185874 | -2.945571 | -0.075254 |
| H | 3.851721 | -4.471410 | -1.416820 |
| O | 2.661156 | -1.151530 | 1.414120 |
| O | 2.109330 | 0.730950 | -0.113709 |
| P | 1.387201 | -0.154667 | 1.093384 |
| O | 0.308083 | -0.929879 | 0.345619 |
| O | 1.064520 | 0.630701 | 2.301578 |
| H | -1.071481 | 0.024785 | 0.100413 |
| H | -4.475627 | 0.334188 | 4.818630 |
| C | -3.981941 | 0.356851 | 3.843088 |
| C | -2.690575 | 0.403536 | 1.362077 |
| C | -3.053198 | -0.625122 | 3.519347 |
| C | -4.272265 | 1.373083 | 2.930885 |
| C | -3.618385 | 1.392400 | 1.702459 |
| C | -2.396161 | -0.629243 | 2.282135 |
| H | -2.815180 | -1.437315 | 4.210209 |
| H | -4.977032 | 2.169861 | 3.181146 |
| H | -3.813520 | 2.210231 | 1.005196 |
| N | -2.029117 | 0.426764 | 0.110580 |
| C | -2.560050 | 0.829144 | -1.037087 |
| H | -3.520232 | 1.342100 | -0.972809 |
| C | -1.704070 | 1.223266 | -2.167984 |
| C | -0.115000 | 2.138235 | -4.283273 |
| C | -2.211885 | 2.150333 | -3.089039 |
| C | -0.391316 | 0.753815 | -2.318773 |
| C | 0.394523 | 1.212008 | -3.372315 |
| C | -1.422216 | 2.607526 | -4.139851 |
| H | -3.223444 | 2.542277 | -2.957435 |
| H | 0.035504 | 0.040106 | -1.609641 |
| H | 1.420795 | 0.847286 | -3.466987 |
| H | -1.825123 | 3.340384 | -4.844198 |
| H | 0.509246 | 2.500317 | -5.105326 |
| O | -1.600872 | -1.665566 | 2.008416 |
| H | -0.883935 | -1.473569 | 1.343845 |
| C | 1.925033 | -3.619433 | 0.335574 |
| C | -3.497100 | -0.993832 | -2.057966 |
| C | -4.360238 | -1.212985 | -0.990804 |
| O | -5.538047 | -0.680493 | -0.837455 |
| Si | -6.742185 | 0.530599 | -0.920537 |
| C | -7.481757 | 0.545709 | 0.791133 |
| C | -7.932844 | -0.069399 | -2.229177 |
| C | -6.042359 | 2.206384 | -1.374345 |
| O | -3.961054 | -2.024186 | -0.038012 |
| C | -4.797345 | -2.290531 | 1.079102 |
| H | -7.892401 | -0.444614 | 1.054816 |
| H | -8.299364 | 1.285281 | 0.864112 |
| H | -6.712859 | 0.807286 | 1.540077 |
| H | -8.320650 | -1.072584 | -1.980360 |
| H | -7.443355 | -0.129514 | -3.217184 |
| H | -8.795140 | 0.615677 | -2.318556 |
| H | -5.314827 | 2.607411 | -0.648924 |
| H | -5.576274 | 2.219828 | -2.373996 |
| H | -6.887206 | 2.920225 | -1.404437 |
| H | -4.225064 | -2.973911 | 1.718914 |
| H | -5.727089 | -2.778529 | 0.744361 |
| H | -5.029015 | -1.360387 | 1.621842 |
| C | 1.830114 | 3.339748 | 0.566238 |
| C | 1.144542 | 3.556217 | 1.766238 |
| C | -0.202700 | 3.900535 | 1.759072 |
| C | -0.853806 | 4.019047 | 0.535276 |
| C | -0.186285 | 3.861797 | -0.677518 |
| C | 1.161110 | 3.528563 | -0.650466 |
| H | 1.648129 | 3.365582 | 2.715354 |
| H | -0.762557 | 4.017549 | 2.687357 |
| N | -2.298195 | 4.247893 | 0.529270 |
| H | -0.723219 | 3.966624 | -1.620912 |
| H | 1.689249 | 3.355202 | -1.591132 |
| C | 1.533325 | -3.737379 | 1.676868 |
| C | 0.242465 | -4.130727 | 2.006585 |
| C | -0.652267 | -4.421941 | 0.981391 |
| C | -0.270245 | -4.396878 | -0.354715 |
| C | 1.021972 | -3.995245 | -0.668274 |
| H | 2.226952 | -3.457616 | 2.471275 |
| H | -0.095495 | -4.163101 | 3.042155 |
| N | -2.056141 | -4.693067 | 1.310000 |
| H | -0.996626 | -4.637738 | -1.130771 |
| H | 1.312429 | -3.893905 | -1.717245 |
| O | -2.908388 | 4.000300 | -0.498757 |
| O | -2.824035 | 4.635205 | 1.547861 |
| O | -2.825236 | -4.882770 | 0.389407 |
| O | -2.378248 | -4.696366 | 2.478908 |
| C | 5.567740 | 2.671150 | 1.096008 |
| C | 5.629086 | 1.285489 | 0.760580 |
| C | 6.739163 | 3.324449 | 1.567744 |
| C | 7.916193 | 2.636116 | 1.731707 |
| H | 6.681974 | 4.389840 | 1.811395 |
| H | 8.808385 | 3.149507 | 2.100955 |
| C | 6.855665 | 0.595663 | 0.970095 |
| C | 7.967682 | 1.252207 | 1.440382 |
| H | 6.905079 | -0.475143 | 0.760719 |
| H | 8.897771 | 0.698742 | 1.597720 |
| C | 5.215016 | -1.315255 | -1.221410 |
| C | 5.051926 | -2.674765 | -1.621456 |
| C | 6.156473 | -0.518543 | -1.932670 |
| C | 6.930219 | -1.055672 | -2.933808 |
| H | 6.261348 | 0.538099 | -1.680354 |
| H | 7.646519 | -0.420767 | -3.463059 |
| C | 5.877563 | -3.205576 | -2.650643 |
| C | 6.804096 | -2.419514 | -3.289836 |
| H | 5.750138 | -4.254930 | -2.934246 |
| H | 7.431117 | -2.837783 | -4.082190 |
| C | -2.298668 | -1.908307 | -2.139120 |
| H | -1.626125 | -1.591095 | -2.952732 |
| H | -1.724666 | -1.916067 | -1.196223 |
| H | -2.604564 | -2.953411 | -2.334030 |
| C | -4.069125 | -0.477978 | -3.354305 |
| H | -3.262787 | -0.127763 | -4.018871 |
| H | -4.616714 | -1.276440 | -3.892023 |
| H | -4.765244 | 0.364514 | -3.214319 |
| Charge: | 0 |
| Multiplicity: | 1 |