| Title: | Mannich_S_second_TS138 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490202 |
| 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_TS138 | |||
| C | 1.019727 | 2.816195 | 0.386666 |
| H | 2.056463 | 4.051619 | -1.026083 |
| C | 1.092783 | 3.638949 | -0.717464 |
| C | -1.431432 | 2.709624 | 0.096563 |
| C | -0.278743 | 2.356501 | 0.774002 |
| C | -2.985402 | 0.899195 | 0.789365 |
| C | -2.756205 | 2.249416 | 0.602177 |
| C | -5.308476 | 1.263284 | 1.289500 |
| C | -4.274888 | 0.376617 | 1.103279 |
| H | -6.307962 | 0.884644 | 1.524829 |
| O | -1.980125 | 0.009612 | 0.582710 |
| O | -0.392891 | 1.521421 | 1.849892 |
| P | -0.634434 | -0.082280 | 1.545886 |
| O | -0.862471 | -0.795454 | 2.818923 |
| O | 0.411817 | -0.547999 | 0.543804 |
| H | 1.794372 | -0.200113 | -0.383181 |
| H | 0.971851 | 2.596518 | -5.438156 |
| C | 1.286972 | 2.015551 | -4.567287 |
| C | 2.061601 | 0.534725 | -2.322320 |
| C | 0.329029 | 1.418879 | -3.759281 |
| C | 2.642029 | 1.895117 | -4.252389 |
| C | 3.015539 | 1.167515 | -3.127988 |
| C | 0.689750 | 0.676036 | -2.627145 |
| H | -0.738231 | 1.528391 | -3.967883 |
| H | 3.404828 | 2.377442 | -4.868647 |
| H | 4.073584 | 1.094458 | -2.860063 |
| N | 2.453653 | -0.200558 | -1.179700 |
| C | 3.550155 | -0.952479 | -1.075687 |
| H | 4.271591 | -0.843822 | -1.889238 |
| C | 4.127069 | -1.261999 | 0.244753 |
| C | 5.336118 | -1.759301 | 2.723269 |
| C | 5.518094 | -1.407887 | 0.343673 |
| C | 3.346670 | -1.360269 | 1.406037 |
| C | 3.951101 | -1.613080 | 2.632977 |
| C | 6.120738 | -1.645988 | 1.575822 |
| H | 6.140658 | -1.309927 | -0.550746 |
| H | 2.264260 | -1.216733 | 1.363390 |
| H | 3.331349 | -1.677067 | 3.531359 |
| H | 7.208176 | -1.728238 | 1.643467 |
| H | 5.807910 | -1.933420 | 3.693674 |
| O | -0.300731 | 0.117935 | -1.925782 |
| H | -0.037671 | -0.224286 | -1.031059 |
| C | -4.492681 | -1.094396 | 1.141225 |
| C | 3.201660 | -2.970652 | -1.970993 |
| C | 2.042099 | -3.149794 | -1.222107 |
| O | 0.905250 | -2.623716 | -1.575517 |
| Si | -0.530484 | -3.243058 | -2.338571 |
| C | -0.207650 | -5.081530 | -2.524569 |
| C | -0.681597 | -2.426006 | -4.007161 |
| C | -1.952478 | -2.855819 | -1.205898 |
| O | 2.119610 | -3.759294 | -0.056346 |
| C | 1.011166 | -3.757162 | 0.842479 |
| H | -1.067139 | -5.569234 | -3.019123 |
| H | -0.056198 | -5.586188 | -1.554487 |
| H | 0.684651 | -5.267448 | -3.149388 |
| H | -1.592234 | -2.793278 | -4.515283 |
| H | 0.181363 | -2.649231 | -4.657204 |
| H | -0.768592 | -1.333290 | -3.894275 |
| H | -2.027369 | -1.772259 | -1.015150 |
| H | -2.902711 | -3.188344 | -1.662771 |
| H | -1.857173 | -3.360595 | -0.229920 |
| H | 1.428896 | -4.025862 | 1.821549 |
| H | 0.277438 | -4.521224 | 0.536399 |
| H | 0.542340 | -2.762837 | 0.887073 |
| C | 2.261712 | 2.431312 | 1.113421 |
| C | 3.468717 | 2.316254 | 0.401428 |
| C | 4.660184 | 1.990708 | 1.035358 |
| C | 4.646292 | 1.761619 | 2.405611 |
| C | 3.474620 | 1.865679 | 3.146705 |
| C | 2.290812 | 2.204519 | 2.500632 |
| H | 3.474640 | 2.462287 | -0.680880 |
| H | 5.594623 | 1.895490 | 0.481765 |
| N | 5.895467 | 1.385188 | 3.078148 |
| H | 3.497009 | 1.681588 | 4.221321 |
| H | 1.375472 | 2.290478 | 3.085210 |
| C | -3.723294 | -1.928648 | 1.966268 |
| C | -3.914322 | -3.305156 | 1.948563 |
| C | -4.880375 | -3.843833 | 1.103869 |
| C | -5.674310 | -3.041952 | 0.291426 |
| C | -5.472453 | -1.665618 | 0.316809 |
| H | -2.946000 | -1.507262 | 2.609870 |
| H | -3.315017 | -3.964722 | 2.577293 |
| N | -5.054134 | -5.304079 | 1.052562 |
| H | -6.423436 | -3.499930 | -0.355440 |
| H | -6.067817 | -1.021791 | -0.336566 |
| O | 5.832433 | 1.066059 | 4.246082 |
| O | 6.916975 | 1.408154 | 2.424393 |
| O | -5.939713 | -5.741237 | 0.349264 |
| O | -4.295023 | -5.983937 | 1.709187 |
| C | -0.042410 | 3.962233 | -1.498540 |
| C | -1.319669 | 3.468887 | -1.114103 |
| C | 0.084013 | 4.737465 | -2.683648 |
| C | -1.004695 | 4.983310 | -3.481678 |
| H | 1.073248 | 5.114331 | -2.959768 |
| H | -0.897646 | 5.573066 | -4.396364 |
| C | -2.424282 | 3.719320 | -1.975187 |
| C | -2.268900 | 4.452781 | -3.127226 |
| H | -3.404209 | 3.311287 | -1.720638 |
| H | -3.130933 | 4.626834 | -3.777517 |
| C | -3.815612 | 3.173057 | 0.891045 |
| C | -5.104873 | 2.667026 | 1.225543 |
| C | -3.628341 | 4.583452 | 0.880299 |
| C | -4.668598 | 5.437948 | 1.157495 |
| H | -2.638541 | 4.989206 | 0.660797 |
| H | -4.498172 | 6.518226 | 1.150709 |
| C | -6.163588 | 3.576085 | 1.498051 |
| C | -5.955440 | 4.932815 | 1.460857 |
| H | -7.149547 | 3.172459 | 1.748163 |
| H | -6.775593 | 5.623123 | 1.676689 |
| C | 4.430304 | -3.768390 | -1.619777 |
| H | 5.342477 | -3.246978 | -1.960455 |
| H | 4.517468 | -3.945294 | -0.538057 |
| H | 4.412182 | -4.751398 | -2.128569 |
| C | 3.053235 | -2.572093 | -3.420667 |
| H | 2.844166 | -3.454931 | -4.056058 |
| H | 2.244363 | -1.841906 | -3.574344 |
| H | 3.989072 | -2.124027 | -3.799120 |
| Charge: | 0 |
| Multiplicity: | 1 |