| Title: | Mannich_R_initial_TS141_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490310 |
| 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_TS141_0 | |||
| C | -2.802460 | -2.649753 | 0.732560 |
| H | -4.079598 | -4.279384 | 1.261302 |
| C | -4.010041 | -3.200962 | 1.088475 |
| C | -3.865688 | -0.442036 | 0.533925 |
| C | -2.738903 | -1.244849 | 0.499934 |
| C | -2.798408 | 1.803811 | 0.500719 |
| C | -3.773278 | 0.950836 | 0.015103 |
| C | -3.489331 | 3.571343 | -0.973696 |
| C | -2.606530 | 3.119977 | -0.018417 |
| H | -3.396632 | 4.591927 | -1.356605 |
| O | -1.995013 | 1.386057 | 1.517830 |
| O | -1.530996 | -0.699011 | 0.177820 |
| P | -0.794108 | 0.281145 | 1.297753 |
| O | 0.344514 | 0.912609 | 0.509125 |
| O | -0.539807 | -0.397232 | 2.588679 |
| H | 1.547154 | -0.381426 | 0.013103 |
| H | -0.176459 | -2.306179 | -5.211798 |
| C | 0.280609 | -2.071970 | -4.246332 |
| C | 1.433391 | -1.450501 | -1.763330 |
| C | 0.116515 | -0.808360 | -3.690223 |
| C | 1.022766 | -3.035414 | -3.562888 |
| C | 1.581648 | -2.721602 | -2.328997 |
| C | 0.687491 | -0.469399 | -2.458024 |
| H | -0.456747 | -0.030822 | -4.201007 |
| H | 1.157526 | -4.037876 | -3.977324 |
| H | 2.148476 | -3.484602 | -1.793049 |
| N | 2.010688 | -1.137368 | -0.508868 |
| C | 3.071570 | -1.756365 | 0.040593 |
| H | 3.385619 | -2.669376 | -0.468120 |
| C | 3.211119 | -1.796492 | 1.509465 |
| C | 3.468786 | -1.998867 | 4.291180 |
| C | 3.939357 | -2.851561 | 2.081887 |
| C | 2.609204 | -0.850187 | 2.346101 |
| C | 2.733969 | -0.956193 | 3.728840 |
| C | 4.069876 | -2.949774 | 3.463777 |
| H | 4.375612 | -3.620117 | 1.438009 |
| H | 2.007335 | -0.035945 | 1.939920 |
| H | 2.225721 | -0.226698 | 4.363705 |
| H | 4.630344 | -3.782280 | 3.897858 |
| H | 3.558896 | -2.082945 | 5.377888 |
| O | 0.577037 | 0.808809 | -2.053635 |
| H | 0.452304 | 0.909465 | -1.065276 |
| C | -1.437214 | 3.947838 | 0.371973 |
| C | 5.018562 | -0.888248 | -0.456883 |
| C | 4.419695 | -0.016749 | -1.376821 |
| O | 3.826146 | 1.075383 | -1.052594 |
| Si | 3.863630 | 2.695043 | -0.424775 |
| C | 2.955509 | 3.664516 | -1.725570 |
| C | 5.664662 | 3.185677 | -0.323513 |
| C | 3.018154 | 2.670150 | 1.228892 |
| O | 4.298880 | -0.414093 | -2.623310 |
| C | 3.570327 | 0.361282 | -3.571629 |
| H | 3.465488 | 3.590781 | -2.702311 |
| H | 2.918831 | 4.729496 | -1.436431 |
| H | 1.923830 | 3.288548 | -1.839622 |
| H | 6.181089 | 3.043381 | -1.289405 |
| H | 6.209122 | 2.619461 | 0.450597 |
| H | 5.730162 | 4.258529 | -0.064404 |
| H | 1.961903 | 2.360597 | 1.125661 |
| H | 3.056952 | 3.674798 | 1.686587 |
| H | 3.513630 | 1.977710 | 1.931261 |
| H | 4.259733 | 1.070550 | -4.059710 |
| H | 2.741591 | 0.899627 | -3.091633 |
| H | 3.179756 | -0.355015 | -4.306835 |
| C | -1.602364 | -3.498710 | 0.507060 |
| C | -0.421061 | -3.302452 | 1.236697 |
| C | 0.699646 | -4.078966 | 0.972195 |
| C | 0.629493 | -5.053623 | -0.018100 |
| C | -0.538822 | -5.298906 | -0.730743 |
| C | -1.651700 | -4.509445 | -0.463315 |
| H | -0.375641 | -2.522795 | 2.003783 |
| H | 1.623875 | -3.929597 | 1.530238 |
| N | 1.836752 | -5.808374 | -0.359760 |
| H | -0.557500 | -6.073931 | -1.498093 |
| H | -2.569073 | -4.656791 | -1.039442 |
| C | -0.750946 | 4.647733 | -0.633228 |
| C | 0.375393 | 5.405537 | -0.344987 |
| C | 0.835182 | 5.441634 | 0.966132 |
| C | 0.165172 | 4.783458 | 1.994174 |
| C | -0.971639 | 4.043904 | 1.693592 |
| H | -1.082468 | 4.565297 | -1.671003 |
| H | 0.911324 | 5.941980 | -1.127582 |
| N | 2.087804 | 6.144310 | 1.259723 |
| H | 0.547570 | 4.843351 | 3.013710 |
| H | -1.493365 | 3.517086 | 2.492617 |
| O | 2.911847 | -5.316383 | -0.061329 |
| O | 1.706725 | -6.863306 | -0.937361 |
| O | 2.713702 | 6.602446 | 0.323441 |
| O | 2.446067 | 6.206950 | 2.416378 |
| C | -5.163632 | -2.397552 | 1.287114 |
| C | -5.094393 | -1.000835 | 1.019008 |
| C | -6.383397 | -2.959634 | 1.753816 |
| C | -7.485699 | -2.169988 | 1.970501 |
| H | -6.424261 | -4.035713 | 1.948677 |
| H | -8.417202 | -2.611319 | 2.335715 |
| C | -6.247756 | -0.207352 | 1.271800 |
| H | -6.198922 | 0.871056 | 1.105298 |
| C | -7.409551 | -0.776021 | 1.735930 |
| H | -8.280874 | -0.144932 | 1.932414 |
| C | -4.616814 | 1.396312 | -1.059069 |
| C | -4.502617 | 2.741288 | -1.512446 |
| C | -5.549370 | 0.547624 | -1.720475 |
| C | -6.356499 | 1.026472 | -2.724411 |
| H | -5.617412 | -0.502112 | -1.431635 |
| H | -7.061964 | 0.351777 | -3.217574 |
| C | -5.364054 | 3.214547 | -2.540746 |
| C | -6.279311 | 2.380000 | -3.131446 |
| H | -5.272198 | 4.256327 | -2.863151 |
| H | -6.934249 | 2.750304 | -3.924987 |
| C | 5.773712 | -2.079028 | -0.999814 |
| H | 6.804079 | -1.799535 | -1.290968 |
| H | 5.858683 | -2.858073 | -0.222894 |
| H | 5.282939 | -2.520466 | -1.880421 |
| C | 5.597634 | -0.286186 | 0.801707 |
| H | 6.564698 | 0.206931 | 0.585394 |
| H | 4.928954 | 0.448144 | 1.273529 |
| H | 5.790279 | -1.071362 | 1.549728 |
| Charge: | 0 |
| Multiplicity: | 1 |