| Title: | Mannich_R_initial_TS2_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490240 |
| 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_TS2_0 | |||
| C | 1.370170 | 3.077101 | -0.536856 |
| H | 1.387816 | 4.847922 | 0.665969 |
| C | 1.910652 | 3.923043 | 0.407075 |
| C | 3.297187 | 1.564377 | -0.241598 |
| C | 2.115104 | 1.906561 | -0.879925 |
| C | 3.137665 | -0.881972 | -0.440894 |
| C | 3.923561 | 0.249342 | -0.554749 |
| C | 4.959510 | -2.345190 | -0.999031 |
| C | 3.642676 | -2.195998 | -0.643750 |
| H | 5.369949 | -3.347081 | -1.157597 |
| O | 1.807784 | -0.752133 | -0.160914 |
| O | 1.635726 | 1.083751 | -1.851168 |
| P | 0.844821 | -0.315530 | -1.448097 |
| O | 0.925373 | -1.257036 | -2.581068 |
| O | -0.463049 | 0.059576 | -0.775362 |
| H | -1.454533 | 0.923143 | 0.329092 |
| H | -6.804165 | 2.221066 | -1.668293 |
| C | -5.890739 | 1.961571 | -1.127299 |
| C | -3.512181 | 1.328462 | 0.210025 |
| C | -4.912117 | 1.204049 | -1.756992 |
| C | -5.686907 | 2.421883 | 0.174696 |
| C | -4.498099 | 2.111629 | 0.823359 |
| C | -3.706978 | 0.876865 | -1.115385 |
| H | -5.039252 | 0.859923 | -2.785933 |
| H | -6.432017 | 3.050096 | 0.668003 |
| H | -4.311820 | 2.510816 | 1.824131 |
| N | -2.306953 | 1.046602 | 0.897989 |
| C | -2.226793 | 0.781855 | 2.205141 |
| H | -3.149541 | 0.944029 | 2.769251 |
| C | -0.976907 | 1.049224 | 2.943796 |
| C | 1.332366 | 1.634857 | 4.418369 |
| C | -1.068676 | 1.430113 | 4.290499 |
| C | 0.287476 | 0.966983 | 2.341823 |
| C | 1.431939 | 1.247731 | 3.081346 |
| C | 0.078581 | 1.728611 | 5.022313 |
| H | -2.050925 | 1.503978 | 4.767014 |
| H | 0.391044 | 0.658960 | 1.299654 |
| H | 2.410617 | 1.164966 | 2.603776 |
| H | -0.008882 | 2.035787 | 6.068104 |
| H | 2.237157 | 1.866098 | 4.987367 |
| O | -2.842198 | 0.132470 | -1.803249 |
| H | -1.924606 | 0.058860 | -1.412831 |
| C | 2.698483 | -3.333608 | -0.475742 |
| C | -2.344909 | -1.411533 | 2.608269 |
| C | -3.446199 | -1.489544 | 1.759882 |
| O | -3.342517 | -1.679001 | 0.483437 |
| Si | -3.238067 | -3.047672 | -0.597351 |
| C | -1.572216 | -3.095488 | -1.405606 |
| C | -4.610353 | -2.777292 | -1.829487 |
| C | -3.517185 | -4.531101 | 0.510853 |
| O | -4.649728 | -1.215795 | 2.242678 |
| C | -5.762397 | -1.171853 | 1.360331 |
| H | -1.414304 | -2.287251 | -2.136103 |
| H | -1.479887 | -4.059336 | -1.940075 |
| H | -0.749325 | -3.043653 | -0.675216 |
| H | -4.598968 | -3.580790 | -2.588029 |
| H | -4.443836 | -1.816381 | -2.346142 |
| H | -5.610301 | -2.762470 | -1.363881 |
| H | -4.504629 | -4.506702 | 1.005798 |
| H | -2.741242 | -4.606834 | 1.293174 |
| H | -3.457642 | -5.462406 | -0.081524 |
| H | -6.012275 | -2.186681 | 1.008617 |
| H | -5.562318 | -0.514484 | 0.499405 |
| H | -6.594534 | -0.773157 | 1.955121 |
| C | 0.020197 | 3.350458 | -1.100198 |
| C | -0.968850 | 3.889017 | -0.258854 |
| C | -2.236213 | 4.197323 | -0.737194 |
| C | -2.530653 | 3.923332 | -2.067239 |
| C | -1.589597 | 3.359667 | -2.921606 |
| C | -0.313661 | 3.089952 | -2.439019 |
| H | -0.749533 | 4.050436 | 0.799668 |
| H | -3.006298 | 4.619170 | -0.091022 |
| N | -3.875047 | 4.229110 | -2.576467 |
| H | -1.860188 | 3.144202 | -3.955650 |
| H | 0.430828 | 2.663036 | -3.110728 |
| C | 2.241703 | -4.049848 | -1.586999 |
| C | 1.268164 | -5.032831 | -1.441971 |
| C | 0.761585 | -5.290516 | -0.172897 |
| C | 1.225002 | -4.622061 | 0.956855 |
| C | 2.191022 | -3.637902 | 0.794670 |
| H | 2.605873 | -3.786977 | -2.582141 |
| H | 0.868354 | -5.566695 | -2.304544 |
| N | -0.359340 | -6.226792 | -0.024628 |
| H | 0.807999 | -4.858510 | 1.936097 |
| H | 2.539418 | -3.072518 | 1.662714 |
| O | -4.612627 | 4.874465 | -1.862380 |
| O | -4.164834 | 3.822388 | -3.680613 |
| O | -0.877644 | -6.653922 | -1.035535 |
| O | -0.723437 | -6.499693 | 1.100344 |
| C | 3.112754 | 3.622052 | 1.092829 |
| C | 3.803214 | 2.412606 | 0.796872 |
| C | 3.594912 | 4.470740 | 2.127127 |
| C | 4.695625 | 4.122078 | 2.869462 |
| H | 3.058158 | 5.401679 | 2.333640 |
| H | 5.053515 | 4.777151 | 3.668565 |
| C | 4.928474 | 2.069296 | 1.599329 |
| H | 5.447969 | 1.126486 | 1.419570 |
| C | 5.359734 | 2.899495 | 2.606527 |
| H | 6.223656 | 2.610799 | 3.211944 |
| C | 5.282971 | 0.096060 | -0.982392 |
| C | 5.802332 | -1.215797 | -1.189276 |
| C | 6.129287 | 1.207526 | -1.251166 |
| C | 7.427143 | 1.025275 | -1.664854 |
| H | 5.732298 | 2.218523 | -1.134956 |
| H | 8.057549 | 1.894780 | -1.871282 |
| C | 7.152524 | -1.371380 | -1.606552 |
| C | 7.951693 | -0.278227 | -1.835287 |
| H | 7.542265 | -2.383370 | -1.753264 |
| H | 8.986984 | -0.410874 | -2.161444 |
| C | -2.577101 | -1.488693 | 4.096606 |
| H | -1.693962 | -1.119344 | 4.643482 |
| H | -3.457049 | -0.906201 | 4.414805 |
| H | -2.743988 | -2.536651 | 4.410577 |
| C | -1.034773 | -1.939444 | 2.077857 |
| H | -1.047390 | -3.043168 | 1.996462 |
| H | -0.798353 | -1.527367 | 1.082966 |
| H | -0.209189 | -1.670967 | 2.756563 |
| Charge: | 0 |
| Multiplicity: | 1 |