| Title: | Mannich_R_initial_TS81_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490282 |
| 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_TS81_0 | |||
| C | 3.706931 | -1.794874 | -0.965912 |
| H | 5.475099 | -2.828371 | -1.576789 |
| C | 5.045916 | -1.870264 | -1.267644 |
| C | 3.973315 | 0.587746 | -0.391847 |
| C | 3.178437 | -0.534645 | -0.556976 |
| C | 2.224417 | 2.345349 | -0.295372 |
| C | 3.383106 | 1.807876 | 0.231556 |
| C | 2.127657 | 4.068844 | 1.374768 |
| C | 1.562682 | 3.473522 | 0.272389 |
| H | 1.651642 | 4.948136 | 1.819926 |
| O | 1.658358 | 1.760070 | -1.388700 |
| O | 1.856213 | -0.475217 | -0.249426 |
| P | 0.786718 | 0.381089 | -1.179830 |
| O | -0.353988 | 0.627533 | -0.196309 |
| O | 0.523243 | -0.219065 | -2.505595 |
| H | -1.659220 | -0.480612 | -0.558709 |
| H | -0.823016 | -5.764319 | 1.833494 |
| C | -1.147203 | -4.830980 | 1.365674 |
| C | -1.939301 | -2.429921 | 0.153988 |
| C | -0.560814 | -3.627168 | 1.742569 |
| C | -2.114967 | -4.849055 | 0.360495 |
| C | -2.487743 | -3.653815 | -0.247290 |
| C | -0.937919 | -2.414484 | 1.152559 |
| H | 0.217651 | -3.592502 | 2.508545 |
| H | -2.547366 | -5.792809 | 0.020808 |
| H | -3.212398 | -3.667833 | -1.065885 |
| N | -2.369693 | -1.222228 | -0.444926 |
| C | -3.641901 | -0.946060 | -0.775851 |
| H | -4.330349 | -1.792961 | -0.692895 |
| C | -3.920870 | -0.022566 | -1.897829 |
| C | -4.524355 | 1.651081 | -4.062564 |
| C | -5.126235 | -0.167888 | -2.599050 |
| C | -3.006821 | 0.960000 | -2.307341 |
| C | -3.310570 | 1.782020 | -3.387415 |
| C | -5.430858 | 0.667373 | -3.670913 |
| H | -5.831279 | -0.951050 | -2.305849 |
| H | -2.052405 | 1.090234 | -1.791404 |
| H | -2.585920 | 2.531752 | -3.710664 |
| H | -6.376565 | 0.543705 | -4.205480 |
| H | -4.756677 | 2.314225 | -4.899912 |
| O | -0.377043 | -1.295573 | 1.629107 |
| H | -0.359145 | -0.541344 | 0.980196 |
| C | 0.251076 | 3.907706 | -0.272943 |
| C | -4.643103 | 0.138813 | 0.791591 |
| C | -4.208573 | -0.787799 | 1.745073 |
| O | -3.074196 | -0.698857 | 2.354260 |
| Si | -2.350483 | 0.144789 | 3.691148 |
| C | -1.324882 | 1.568853 | 3.063873 |
| C | -1.379630 | -1.138177 | 4.626818 |
| C | -3.829439 | 0.748100 | 4.676658 |
| O | -4.906839 | -1.893091 | 1.928868 |
| C | -4.374217 | -2.922465 | 2.754608 |
| H | -0.543896 | 1.822069 | 3.803783 |
| H | -1.957639 | 2.459299 | 2.913343 |
| H | -0.823341 | 1.337076 | 2.108278 |
| H | -1.007969 | -0.711650 | 5.576311 |
| H | -0.516568 | -1.463661 | 4.023906 |
| H | -1.995675 | -2.021474 | 4.868474 |
| H | -3.493658 | 1.302143 | 5.572095 |
| H | -4.460815 | -0.090016 | 5.022382 |
| H | -4.462526 | 1.431013 | 4.082182 |
| H | -4.324930 | -2.587108 | 3.803730 |
| H | -3.373066 | -3.225176 | 2.408287 |
| H | -5.076420 | -3.761316 | 2.665848 |
| C | 2.836247 | -3.003040 | -0.993747 |
| C | 1.669548 | -3.047001 | -1.771776 |
| C | 0.871177 | -4.184946 | -1.780901 |
| C | 1.239923 | -5.274786 | -0.999340 |
| C | 2.388378 | -5.261587 | -0.215469 |
| C | 3.186398 | -4.122239 | -0.224929 |
| H | 1.370295 | -2.179218 | -2.366548 |
| H | -0.038450 | -4.230406 | -2.380616 |
| N | 0.385912 | -6.467760 | -0.988435 |
| H | 2.640018 | -6.131177 | 0.392648 |
| H | 4.087848 | -4.090023 | 0.393396 |
| C | -0.831459 | 4.073602 | 0.600236 |
| C | -2.104724 | 4.358040 | 0.121938 |
| C | -2.282533 | 4.505966 | -1.248792 |
| C | -1.215181 | 4.415892 | -2.138453 |
| C | 0.045744 | 4.102971 | -1.646940 |
| H | -0.678036 | 3.925995 | 1.671067 |
| H | -2.961147 | 4.445388 | 0.791442 |
| N | -3.633814 | 4.743962 | -1.772046 |
| H | -1.383577 | 4.576508 | -3.203916 |
| H | 0.879315 | 3.990600 | -2.341895 |
| O | -0.488701 | -6.545783 | -1.824305 |
| O | 0.598055 | -7.306676 | -0.136590 |
| O | -4.562207 | 4.658404 | -0.994609 |
| O | -3.745210 | 5.002893 | -2.950752 |
| C | 5.882334 | -0.722959 | -1.236452 |
| C | 5.344012 | 0.525004 | -0.809209 |
| C | 7.244901 | -0.795040 | -1.636376 |
| C | 8.040663 | 0.324079 | -1.636393 |
| H | 7.646694 | -1.761576 | -1.955740 |
| H | 9.085849 | 0.257960 | -1.951148 |
| C | 6.188752 | 1.669498 | -0.840923 |
| H | 5.781300 | 2.640552 | -0.550905 |
| C | 7.499273 | 1.571428 | -1.243204 |
| H | 8.127229 | 2.466586 | -1.266611 |
| C | 3.925947 | 2.391684 | 1.426814 |
| C | 3.306221 | 3.553280 | 1.974640 |
| C | 5.037370 | 1.836759 | 2.121696 |
| C | 5.531986 | 2.429485 | 3.258827 |
| H | 5.497461 | 0.920415 | 1.748396 |
| H | 6.385483 | 1.980502 | 3.774644 |
| C | 3.850728 | 4.153049 | 3.143674 |
| C | 4.944166 | 3.610278 | 3.771598 |
| H | 3.372423 | 5.053563 | 3.541341 |
| H | 5.352612 | 4.077390 | 4.672087 |
| C | -6.108991 | 0.124269 | 0.425774 |
| H | -6.717918 | 0.544489 | 1.248153 |
| H | -6.287144 | 0.746628 | -0.465083 |
| H | -6.481710 | -0.893745 | 0.226829 |
| C | -3.945471 | 1.478191 | 0.773745 |
| H | -2.849109 | 1.371874 | 0.703624 |
| H | -4.281526 | 2.074834 | -0.089255 |
| H | -4.176434 | 2.071157 | 1.679453 |
| Charge: | 0 |
| Multiplicity: | 1 |