| Title: | Mannich_S_initial_TS89_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489964 |
| 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_TS89_0 | |||
| C | -3.882424 | -0.455595 | 1.300227 |
| H | -5.885798 | -0.658329 | 2.015222 |
| C | -5.129755 | 0.026294 | 1.618601 |
| C | -3.205645 | 1.790260 | 0.548748 |
| C | -2.917521 | 0.455124 | 0.776452 |
| C | -0.922682 | 2.740258 | 0.413338 |
| C | -2.196236 | 2.663968 | -0.115298 |
| C | -0.206695 | 4.313803 | -1.245664 |
| C | 0.108120 | 3.551164 | -0.145932 |
| H | 0.555534 | 4.962358 | -1.687801 |
| O | -0.615959 | 1.948673 | 1.485039 |
| O | -1.707623 | -0.057099 | 0.417311 |
| P | -0.267286 | 0.389513 | 1.107428 |
| O | 0.735904 | 0.328300 | -0.013234 |
| O | -0.006326 | -0.374140 | 2.364830 |
| H | 1.946923 | -0.823370 | 0.522923 |
| H | 6.941504 | 0.657116 | 3.172639 |
| C | 6.101032 | 0.202805 | 2.642134 |
| C | 3.904620 | -0.879270 | 1.258955 |
| C | 4.804368 | 0.463711 | 3.059080 |
| C | 6.315620 | -0.626649 | 1.541930 |
| C | 5.221970 | -1.157598 | 0.870212 |
| C | 3.685728 | -0.064034 | 2.395411 |
| H | 4.609064 | 1.095110 | 3.928657 |
| H | 7.327733 | -0.848462 | 1.195358 |
| H | 5.400826 | -1.787317 | -0.001460 |
| N | 2.793198 | -1.420503 | 0.564729 |
| C | 2.836618 | -2.478744 | -0.256688 |
| H | 3.766689 | -3.050797 | -0.200124 |
| C | 1.641570 | -3.333311 | -0.460158 |
| C | -0.551937 | -5.057672 | -0.773039 |
| C | 1.835776 | -4.710294 | -0.642623 |
| C | 0.334278 | -2.830124 | -0.457489 |
| C | -0.751492 | -3.684908 | -0.616811 |
| C | 0.746879 | -5.567742 | -0.788979 |
| H | 2.850898 | -5.119175 | -0.649549 |
| H | 0.169152 | -1.758667 | -0.359884 |
| H | -1.762542 | -3.267592 | -0.605327 |
| H | 0.913003 | -6.642240 | -0.904012 |
| H | -1.408353 | -5.731930 | -0.870361 |
| O | 2.501023 | 0.283484 | 2.904877 |
| H | 1.683070 | -0.206983 | 2.638105 |
| C | 1.496115 | 3.493334 | 0.383612 |
| C | 3.367474 | -1.733994 | -2.249934 |
| C | 2.197607 | -2.128389 | -2.917299 |
| O | 1.108104 | -1.446718 | -2.934813 |
| Si | 0.044876 | -0.234442 | -3.573556 |
| C | -1.611735 | -0.674552 | -2.857030 |
| C | 0.124117 | -0.454374 | -5.434521 |
| C | 0.624407 | 1.448902 | -3.055292 |
| O | 2.173790 | -3.326481 | -3.465540 |
| C | 0.951506 | -3.867331 | -3.946260 |
| H | -1.906176 | -1.708849 | -3.106961 |
| H | -2.384330 | 0.011474 | -3.250524 |
| H | -1.592641 | -0.563927 | -1.758748 |
| H | -0.316030 | -1.410621 | -5.766417 |
| H | 1.164349 | -0.402886 | -5.803512 |
| H | -0.440225 | 0.358658 | -5.926834 |
| H | -0.117619 | 2.202374 | -3.378902 |
| H | 0.689185 | 1.474864 | -1.953445 |
| H | 1.602791 | 1.715311 | -3.490106 |
| H | 1.161995 | -4.922423 | -4.163978 |
| H | 0.641282 | -3.351705 | -4.869420 |
| H | 0.161978 | -3.792932 | -3.182947 |
| C | -3.557830 | -1.899688 | 1.455760 |
| C | -2.474196 | -2.322841 | 2.239385 |
| C | -2.187129 | -3.676489 | 2.373255 |
| C | -2.981662 | -4.603652 | 1.707389 |
| C | -4.067348 | -4.217689 | 0.928718 |
| C | -4.353520 | -2.860741 | 0.814532 |
| H | -1.822818 | -1.592100 | 2.725389 |
| H | -1.336772 | -4.015605 | 2.965712 |
| N | -2.629845 | -6.028831 | 1.779614 |
| H | -4.662055 | -4.973901 | 0.414960 |
| H | -5.195895 | -2.536850 | 0.196883 |
| C | 2.564219 | 3.335687 | -0.512856 |
| C | 3.876035 | 3.263009 | -0.061543 |
| C | 4.116231 | 3.360418 | 1.304608 |
| C | 3.081621 | 3.511449 | 2.220852 |
| C | 1.773302 | 3.570080 | 1.755241 |
| H | 2.359970 | 3.241321 | -1.581800 |
| H | 4.712007 | 3.126745 | -0.748198 |
| N | 5.503564 | 3.313034 | 1.787400 |
| H | 3.305936 | 3.574453 | 3.285564 |
| H | 0.956859 | 3.671233 | 2.471665 |
| O | -3.202122 | -6.786844 | 1.021582 |
| O | -1.782399 | -6.361667 | 2.576543 |
| O | 5.696868 | 3.519747 | 2.966351 |
| O | 6.373439 | 3.074052 | 0.978056 |
| C | -5.449556 | 1.403572 | 1.497140 |
| C | -4.474977 | 2.303893 | 0.979191 |
| C | -6.717086 | 1.902018 | 1.905370 |
| C | -7.005702 | 3.242004 | 1.827391 |
| H | -7.457075 | 1.196308 | 2.295072 |
| H | -7.981614 | 3.616152 | 2.148784 |
| C | -4.797008 | 3.689373 | 0.934707 |
| C | -6.026874 | 4.144160 | 1.346406 |
| H | -4.049096 | 4.401264 | 0.579622 |
| H | -6.247878 | 5.214584 | 1.309569 |
| C | -2.480433 | 3.382076 | -1.324768 |
| C | -1.480623 | 4.240281 | -1.867078 |
| C | -3.703770 | 3.238512 | -2.037207 |
| C | -3.931533 | 3.934399 | -3.200859 |
| H | -4.466957 | 2.557474 | -1.655298 |
| H | -4.877610 | 3.803531 | -3.733712 |
| C | -1.753463 | 4.962093 | -3.061706 |
| C | -2.952305 | 4.817210 | -3.715931 |
| H | -0.981440 | 5.628238 | -3.459087 |
| H | -3.149064 | 5.372955 | -4.636957 |
| C | 4.614847 | -2.525631 | -2.587153 |
| H | 4.458996 | -3.611238 | -2.475322 |
| H | 4.934179 | -2.348885 | -3.631515 |
| H | 5.455391 | -2.225797 | -1.941864 |
| C | 3.516459 | -0.249924 | -2.001687 |
| H | 3.637205 | 0.301292 | -2.954428 |
| H | 2.645175 | 0.167103 | -1.471142 |
| H | 4.407477 | -0.042540 | -1.390307 |
| Charge: | 0 |
| Multiplicity: | 1 |