| Title: | Mannich_R_initial_TS459_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490428 |
| 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_TS459_0 | |||
| C | 1.998392 | 3.302377 | -0.019940 |
| H | 2.275833 | 5.074297 | 1.143398 |
| C | 2.726516 | 4.141574 | 0.790810 |
| C | 3.909126 | 1.762295 | -0.139391 |
| C | 2.616712 | 2.105503 | -0.484645 |
| C | 3.797350 | -0.700654 | -0.317433 |
| C | 4.471471 | 0.470779 | -0.618739 |
| C | 5.610584 | -2.036457 | -1.163701 |
| C | 4.388239 | -1.982839 | -0.532348 |
| H | 6.078287 | -3.009567 | -1.341976 |
| O | 2.566605 | -0.629923 | 0.266960 |
| O | 1.897760 | 1.260891 | -1.280911 |
| P | 1.267437 | -0.118572 | -0.626834 |
| O | 0.930720 | -1.059169 | -1.725960 |
| O | 0.217285 | 0.265604 | 0.393338 |
| H | -1.364548 | -0.212705 | 0.936030 |
| H | -3.586533 | 3.888038 | 4.489628 |
| C | -3.343652 | 3.066801 | 3.809971 |
| C | -2.680200 | 0.947231 | 2.067220 |
| C | -2.016014 | 2.728295 | 3.574827 |
| C | -4.352943 | 2.349663 | 3.173487 |
| C | -4.013100 | 1.304347 | 2.317765 |
| C | -1.649306 | 1.687213 | 2.710356 |
| H | -1.200243 | 3.263707 | 4.067709 |
| H | -5.405557 | 2.593824 | 3.338772 |
| H | -4.821858 | 0.751775 | 1.836986 |
| N | -2.351529 | -0.135269 | 1.227443 |
| C | -3.252035 | -0.929631 | 0.596784 |
| H | -4.229462 | -0.933411 | 1.087806 |
| C | -2.855551 | -2.300289 | 0.182118 |
| C | -2.260955 | -4.899201 | -0.690453 |
| C | -3.772074 | -3.343846 | 0.366782 |
| C | -1.626049 | -2.578057 | -0.425785 |
| C | -1.345964 | -3.863066 | -0.879028 |
| C | -3.473964 | -4.638134 | -0.053480 |
| H | -4.727448 | -3.143484 | 0.860246 |
| H | -0.887039 | -1.795328 | -0.610571 |
| H | -0.405540 | -4.039502 | -1.406657 |
| H | -4.192661 | -5.445282 | 0.114640 |
| H | -2.027314 | -5.910055 | -1.035959 |
| O | -0.342536 | 1.447039 | 2.593886 |
| H | -0.052732 | 0.989383 | 1.754885 |
| C | 3.772690 | -3.229583 | -0.002652 |
| C | -3.719970 | -0.033015 | -1.195710 |
| C | -5.114406 | -0.092656 | -0.952532 |
| O | -5.718268 | -1.224776 | -1.137878 |
| Si | -7.331221 | -1.733489 | -0.701172 |
| C | -7.489691 | -1.589178 | 1.155845 |
| C | -7.337359 | -3.499021 | -1.294483 |
| C | -8.552127 | -0.662087 | -1.621927 |
| O | -5.903419 | 0.812665 | -0.416794 |
| C | -5.746237 | 2.234151 | -0.495999 |
| H | -8.470668 | -1.981299 | 1.480929 |
| H | -7.419676 | -0.539265 | 1.486514 |
| H | -6.712750 | -2.170892 | 1.682358 |
| H | -8.293764 | -3.993372 | -1.047238 |
| H | -6.519868 | -4.076678 | -0.829642 |
| H | -7.201856 | -3.547248 | -2.388960 |
| H | -9.574448 | -1.065000 | -1.504217 |
| H | -8.323940 | -0.642369 | -2.702173 |
| H | -8.550099 | 0.375144 | -1.247680 |
| H | -5.126253 | 2.597642 | 0.335714 |
| H | -6.762593 | 2.638633 | -0.399269 |
| H | -5.322975 | 2.531402 | -1.465305 |
| C | 0.596393 | 3.633837 | -0.371473 |
| C | 0.155368 | 3.631851 | -1.703647 |
| C | -1.153628 | 3.970968 | -2.014915 |
| C | -2.025477 | 4.302939 | -0.979540 |
| C | -1.620226 | 4.316085 | 0.351139 |
| C | -0.303718 | 3.982436 | 0.644694 |
| H | 0.846717 | 3.355901 | -2.502039 |
| H | -1.511169 | 3.965641 | -3.045125 |
| N | -3.433175 | 4.546824 | -1.290406 |
| H | -2.335053 | 4.546917 | 1.142525 |
| H | 0.022724 | 3.942631 | 1.685935 |
| C | 2.443820 | -3.589775 | -0.272590 |
| C | 1.921822 | -4.771986 | 0.241376 |
| C | 2.730059 | -5.595392 | 1.017594 |
| C | 4.050455 | -5.267501 | 1.301987 |
| C | 4.560820 | -4.080435 | 0.788744 |
| H | 1.822613 | -2.939558 | -0.896672 |
| H | 0.890636 | -5.070251 | 0.054636 |
| N | 2.170595 | -6.847395 | 1.551144 |
| H | 4.654264 | -5.930872 | 1.922112 |
| H | 5.590054 | -3.794996 | 1.022407 |
| O | -3.810221 | 4.342389 | -2.428878 |
| O | -4.166823 | 4.899298 | -0.388754 |
| O | 1.026447 | -7.123500 | 1.258864 |
| O | 2.887878 | -7.531382 | 2.249030 |
| C | 4.047329 | 3.827256 | 1.197630 |
| C | 4.643668 | 2.612154 | 0.754274 |
| C | 4.770100 | 4.688814 | 2.068105 |
| C | 6.024686 | 4.351071 | 2.510394 |
| H | 4.300531 | 5.623795 | 2.388870 |
| H | 6.571279 | 5.017272 | 3.183612 |
| C | 5.933210 | 2.277847 | 1.256284 |
| H | 6.391393 | 1.330216 | 0.968605 |
| C | 6.603271 | 3.123795 | 2.107160 |
| H | 7.591292 | 2.841718 | 2.481776 |
| C | 5.700532 | 0.403831 | -1.351271 |
| C | 6.271611 | -0.870113 | -1.625833 |
| C | 6.363351 | 1.562316 | -1.844314 |
| C | 7.537970 | 1.456892 | -2.549812 |
| H | 5.921400 | 2.545315 | -1.666508 |
| H | 8.026804 | 2.359854 | -2.926490 |
| C | 7.492659 | -0.947657 | -2.350417 |
| C | 8.117033 | 0.189296 | -2.800774 |
| H | 7.923107 | -1.933905 | -2.549561 |
| H | 9.053641 | 0.119326 | -3.360921 |
| C | -2.948822 | 1.262829 | -1.142481 |
| H | -1.877709 | 1.037117 | -1.006091 |
| H | -3.051207 | 1.818984 | -2.090215 |
| H | -3.231354 | 1.916412 | -0.309593 |
| C | -3.255183 | -0.916358 | -2.346004 |
| H | -2.156518 | -0.978325 | -2.358111 |
| H | -3.665203 | -1.934192 | -2.301777 |
| H | -3.569449 | -0.454022 | -3.300563 |
| Charge: | 0 |
| Multiplicity: | 1 |