| Title: | Mannich_R_initial_TS287_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490378 |
| 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_R_initial_TS287_0 | |||
| C | -3.790637 | 0.444039 | -0.092817 |
| H | -5.151470 | 0.813032 | -1.696738 |
| C | -4.473946 | 0.090144 | -1.232510 |
| C | -2.782014 | -1.798321 | -0.016024 |
| C | -2.898349 | -0.511690 | 0.480841 |
| C | -0.593532 | -2.511059 | 0.893450 |
| C | -1.924136 | -2.801278 | 0.673395 |
| C | -0.112848 | -4.747586 | 1.624531 |
| C | 0.342654 | -3.484775 | 1.336581 |
| H | 0.592806 | -5.516177 | 1.954451 |
| O | -0.117013 | -1.275957 | 0.595676 |
| O | -2.170517 | -0.145644 | 1.579608 |
| P | -0.545599 | 0.083955 | 1.440033 |
| O | 0.066362 | 0.168536 | 2.781951 |
| O | -0.268964 | 1.145422 | 0.373210 |
| H | 1.148216 | 0.446707 | -0.565280 |
| H | -0.704815 | -3.265674 | -4.666978 |
| C | -0.194289 | -2.601779 | -3.963899 |
| C | 1.084230 | -0.885179 | -2.166292 |
| C | -0.873188 | -1.506202 | -3.440606 |
| C | 1.118951 | -2.862978 | -3.572717 |
| C | 1.745385 | -2.009147 | -2.668690 |
| C | -0.257944 | -0.642079 | -2.531228 |
| H | -1.908372 | -1.292913 | -3.718751 |
| H | 1.652551 | -3.736395 | -3.956523 |
| H | 2.762093 | -2.226324 | -2.329520 |
| N | 1.738719 | 0.001436 | -1.279059 |
| C | 3.031069 | 0.340313 | -1.336275 |
| H | 3.630416 | -0.232985 | -2.048198 |
| C | 3.737977 | 0.732668 | -0.096531 |
| C | 5.140846 | 1.424010 | 2.231215 |
| C | 5.137742 | 0.657165 | -0.058405 |
| C | 3.049325 | 1.153756 | 1.049503 |
| C | 3.748062 | 1.494046 | 2.204766 |
| C | 5.834974 | 1.004069 | 1.095528 |
| H | 5.688321 | 0.295882 | -0.931348 |
| H | 1.960698 | 1.215825 | 1.068891 |
| H | 3.184217 | 1.790700 | 3.093349 |
| H | 6.922995 | 0.905270 | 1.120839 |
| H | 5.688948 | 1.668797 | 3.145044 |
| O | -0.961365 | 0.415956 | -2.092396 |
| H | -0.720808 | 0.698964 | -1.171574 |
| C | 1.783894 | -3.121133 | 1.414268 |
| C | 3.189155 | 2.013776 | -2.712654 |
| C | 3.216899 | 2.970650 | -1.691740 |
| O | 2.170809 | 3.307569 | -1.016986 |
| Si | 0.878955 | 4.408406 | -0.662002 |
| C | 0.642354 | 4.228418 | 1.172730 |
| C | -0.589322 | 3.919912 | -1.693712 |
| C | 1.492995 | 6.108684 | -1.160298 |
| O | 4.387825 | 3.434714 | -1.306776 |
| C | 4.518738 | 4.190271 | -0.111005 |
| H | 0.299219 | 3.206293 | 1.409064 |
| H | -0.108975 | 4.949553 | 1.541848 |
| H | 1.584121 | 4.419563 | 1.716702 |
| H | -1.471295 | 4.513135 | -1.389052 |
| H | -0.840831 | 2.855751 | -1.566454 |
| H | -0.409756 | 4.106113 | -2.766936 |
| H | 0.653369 | 6.826823 | -1.122801 |
| H | 1.880925 | 6.112033 | -2.194928 |
| H | 2.281713 | 6.491452 | -0.490202 |
| H | 3.965997 | 3.720867 | 0.715789 |
| H | 4.167289 | 5.221622 | -0.273963 |
| H | 5.592334 | 4.196663 | 0.118146 |
| C | -4.040471 | 1.777742 | 0.520254 |
| C | -5.363046 | 2.167119 | 0.781872 |
| C | -5.655696 | 3.425723 | 1.297070 |
| C | -4.605098 | 4.300131 | 1.550593 |
| C | -3.282582 | 3.941976 | 1.310533 |
| C | -3.004093 | 2.681135 | 0.797585 |
| H | -6.177903 | 1.464214 | 0.588729 |
| H | -6.680502 | 3.734074 | 1.506869 |
| N | -4.897856 | 5.640133 | 2.083234 |
| H | -2.486722 | 4.655363 | 1.526309 |
| H | -1.969176 | 2.396041 | 0.598097 |
| C | 2.247783 | -2.225982 | 2.386989 |
| C | 3.601216 | -1.916397 | 2.467649 |
| C | 4.473661 | -2.466417 | 1.534612 |
| C | 4.036713 | -3.330665 | 0.535618 |
| C | 2.687890 | -3.668657 | 0.494118 |
| H | 1.539770 | -1.748928 | 3.069889 |
| H | 3.982149 | -1.238494 | 3.231593 |
| N | 5.896958 | -2.118197 | 1.596080 |
| H | 4.750907 | -3.732318 | -0.184657 |
| H | 2.320448 | -4.352778 | -0.275529 |
| O | -6.055386 | 5.913135 | 2.314647 |
| O | -3.962564 | 6.393110 | 2.253984 |
| O | 6.322656 | -1.658463 | 2.633350 |
| O | 6.564103 | -2.299989 | 0.597792 |
| C | -4.290496 | -1.167785 | -1.858418 |
| C | -3.440474 | -2.130733 | -1.247931 |
| C | -4.923453 | -1.471837 | -3.094687 |
| C | -4.715462 | -2.679761 | -3.714071 |
| H | -5.575031 | -0.719264 | -3.549149 |
| H | -5.203600 | -2.903126 | -4.666831 |
| C | -3.232937 | -3.365935 | -1.923594 |
| H | -2.547627 | -4.100747 | -1.498897 |
| C | -3.854012 | -3.632538 | -3.119907 |
| H | -3.669252 | -4.585557 | -3.623724 |
| C | -2.416887 | -4.086882 | 1.075485 |
| C | -1.494959 | -5.068743 | 1.541584 |
| C | -3.799351 | -4.420301 | 1.043275 |
| C | -4.235817 | -5.665464 | 1.427617 |
| H | -4.520723 | -3.667371 | 0.718056 |
| H | -5.304463 | -5.896655 | 1.402857 |
| C | -1.975916 | -6.351566 | 1.921438 |
| C | -3.315420 | -6.648574 | 1.863229 |
| H | -1.256792 | -7.098264 | 2.272035 |
| H | -3.674584 | -7.636965 | 2.163096 |
| C | 4.468437 | 1.753082 | -3.471601 |
| H | 4.659967 | 2.545361 | -4.219616 |
| H | 5.345532 | 1.710388 | -2.807528 |
| H | 4.395090 | 0.798713 | -4.021676 |
| C | 1.905984 | 1.873529 | -3.492753 |
| H | 1.912210 | 0.945095 | -4.086263 |
| H | 1.018370 | 1.848294 | -2.843162 |
| H | 1.785990 | 2.716864 | -4.199701 |
| Charge: | 0 |
| Multiplicity: | 1 |