| Title: | Mannich_S_second_TS144 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490206 |
| 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_TS144 | |||
| C | -2.702276 | 3.309780 | -0.045997 |
| H | -3.170648 | 5.144179 | -1.040884 |
| C | -3.522915 | 4.146034 | -0.762263 |
| C | -4.439262 | 1.568019 | -0.059055 |
| C | -3.184942 | 2.016149 | 0.312994 |
| C | -3.976699 | -0.853692 | 0.015105 |
| C | -4.830194 | 0.187838 | 0.338192 |
| C | -5.407873 | -2.471950 | 1.080803 |
| C | -4.250189 | -2.201079 | 0.391909 |
| H | -5.638506 | -3.503199 | 1.365864 |
| O | -2.820790 | -0.597217 | -0.657845 |
| O | -2.359600 | 1.193534 | 1.015440 |
| P | -1.525233 | 0.011660 | 0.189982 |
| O | -1.001063 | -0.952635 | 1.190533 |
| O | -0.651037 | 0.660898 | -0.853263 |
| H | 4.227229 | 1.904080 | -0.425699 |
| H | 1.609622 | -0.241961 | -5.112272 |
| C | 2.225720 | 0.013896 | -4.245537 |
| C | 3.778327 | 0.665885 | -2.027246 |
| C | 1.612005 | 0.486443 | -3.089069 |
| C | 3.612019 | -0.136368 | -4.304882 |
| C | 4.384623 | 0.208446 | -3.197646 |
| C | 2.378665 | 0.800968 | -1.959618 |
| H | 0.525538 | 0.580340 | -3.016662 |
| H | 4.095554 | -0.495728 | -5.216677 |
| H | 5.475111 | 0.143276 | -3.252648 |
| N | 4.541118 | 1.050921 | -0.893265 |
| C | 5.645873 | 0.435834 | -0.466189 |
| H | 5.998081 | -0.357633 | -1.128031 |
| C | 6.684834 | 1.165125 | 0.277808 |
| C | 8.740863 | 2.473403 | 1.659214 |
| C | 8.021300 | 0.779792 | 0.099068 |
| C | 6.387609 | 2.215648 | 1.157024 |
| C | 7.412654 | 2.861450 | 1.841586 |
| C | 9.044344 | 1.431608 | 0.783150 |
| H | 8.263701 | -0.034096 | -0.591077 |
| H | 5.358150 | 2.536871 | 1.330633 |
| H | 7.166220 | 3.676415 | 2.527271 |
| H | 10.082680 | 1.125621 | 0.629125 |
| H | 9.541531 | 2.985997 | 2.199760 |
| O | 1.848512 | 1.220851 | -0.811796 |
| H | 0.844061 | 1.069741 | -0.796949 |
| C | -3.255768 | -3.260342 | 0.092449 |
| C | 5.346701 | -1.210685 | 1.085335 |
| C | 3.958153 | -1.070087 | 1.003512 |
| O | 3.241536 | -1.635158 | 0.084602 |
| Si | 2.255513 | -3.051430 | -0.170815 |
| C | 1.229398 | -2.572273 | -1.637886 |
| C | 1.317846 | -3.348134 | 1.412547 |
| C | 3.386582 | -4.488627 | -0.562854 |
| O | 3.386912 | -0.200320 | 1.803167 |
| C | 1.968785 | -0.054026 | 1.899962 |
| H | 0.523317 | -1.760340 | -1.393020 |
| H | 0.661532 | -3.448171 | -1.993663 |
| H | 1.879517 | -2.230639 | -2.461940 |
| H | 0.453290 | -2.662127 | 1.492694 |
| H | 1.971853 | -3.218756 | 2.294761 |
| H | 0.955203 | -4.390951 | 1.430834 |
| H | 4.056238 | -4.738752 | 0.277894 |
| H | 2.759336 | -5.376466 | -0.768454 |
| H | 4.001234 | -4.300590 | -1.460281 |
| H | 1.460611 | -0.343816 | 0.976233 |
| H | 1.787755 | 1.009335 | 2.101671 |
| H | 1.605672 | -0.665422 | 2.739684 |
| C | -1.292002 | 3.638303 | 0.271345 |
| C | -0.408242 | 3.953309 | -0.768405 |
| C | 0.957783 | 4.034843 | -0.537537 |
| C | 1.425101 | 3.815186 | 0.754439 |
| C | 0.563758 | 3.594441 | 1.827333 |
| C | -0.797039 | 3.506846 | 1.576823 |
| H | -0.789824 | 4.042172 | -1.788403 |
| H | 1.663847 | 4.193786 | -1.352221 |
| N | 2.856492 | 3.678588 | 0.970915 |
| H | 0.966332 | 3.447968 | 2.830148 |
| H | -1.482206 | 3.276801 | 2.394543 |
| C | -2.744587 | -4.043866 | 1.134238 |
| C | -1.755591 | -4.989407 | 0.895154 |
| C | -1.280244 | -5.141757 | -0.403387 |
| C | -1.804277 | -4.413414 | -1.469056 |
| C | -2.787939 | -3.469185 | -1.212440 |
| H | -3.091974 | -3.870900 | 2.155619 |
| H | -1.325627 | -5.580019 | 1.704477 |
| N | -0.149755 | -6.042062 | -0.644785 |
| H | -1.425401 | -4.576884 | -2.478243 |
| H | -3.185156 | -2.867268 | -2.031918 |
| O | 3.253347 | 3.459001 | 2.097064 |
| O | 3.593211 | 3.747917 | 0.000816 |
| O | 0.308654 | -6.088389 | -1.769314 |
| O | 0.294045 | -6.665625 | 0.297647 |
| C | -4.813910 | 3.731346 | -1.183054 |
| C | -5.269459 | 2.419111 | -0.861175 |
| C | -5.640782 | 4.587797 | -1.960840 |
| C | -6.857162 | 4.158527 | -2.431066 |
| H | -5.282438 | 5.596478 | -2.188746 |
| H | -7.482862 | 4.824031 | -3.032307 |
| C | -6.520981 | 1.995424 | -1.390464 |
| C | -7.292568 | 2.841085 | -2.150998 |
| H | -6.866577 | 0.978746 | -1.192812 |
| H | -8.249217 | 2.490270 | -2.548423 |
| C | -6.004484 | -0.090391 | 1.113381 |
| C | -6.305832 | -1.440060 | 1.457644 |
| C | -6.867971 | 0.932713 | 1.597547 |
| C | -7.987660 | 0.626889 | 2.333419 |
| H | -6.629088 | 1.976929 | 1.387047 |
| H | -8.633102 | 1.431914 | 2.696133 |
| C | -7.478852 | -1.726741 | 2.208755 |
| C | -8.308496 | -0.718789 | 2.633467 |
| H | -7.702474 | -2.769847 | 2.452983 |
| H | -9.205701 | -0.949725 | 3.214500 |
| C | 6.016889 | -0.793798 | 2.372528 |
| H | 7.098617 | -0.642420 | 2.221415 |
| H | 5.595221 | 0.134727 | 2.782786 |
| H | 5.899462 | -1.586479 | 3.137241 |
| C | 6.010996 | -2.342984 | 0.344833 |
| H | 6.032111 | -3.268556 | 0.951602 |
| H | 5.508205 | -2.577090 | -0.606549 |
| H | 7.064723 | -2.087897 | 0.127484 |
| Charge: | 0 |
| Multiplicity: | 1 |