| Title: | Mannich_R_initial_TS300_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490381 |
| 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_TS300_0 | |||
| C | 4.309077 | -0.755689 | -0.799148 |
| H | 6.266447 | -1.140927 | -1.563159 |
| C | 5.555428 | -0.375890 | -1.236379 |
| C | 3.763859 | 1.597005 | -0.317737 |
| C | 3.409428 | 0.262423 | -0.368738 |
| C | 1.534612 | 2.697362 | -0.080965 |
| C | 2.850457 | 2.578252 | 0.334595 |
| C | 1.161235 | 4.569799 | 1.389465 |
| C | 0.673041 | 3.723028 | 0.420557 |
| H | 0.517357 | 5.359552 | 1.788600 |
| O | 1.052091 | 1.873470 | -1.051471 |
| O | 2.177277 | -0.112663 | 0.073266 |
| P | 0.838443 | 0.252435 | -0.818134 |
| O | -0.283550 | 0.038609 | 0.198181 |
| O | 0.788242 | -0.405336 | -2.140679 |
| H | -1.079866 | -1.507824 | -0.058805 |
| H | 1.711246 | -5.863065 | 2.662522 |
| C | 1.068250 | -5.168899 | 2.115086 |
| C | -0.554942 | -3.373751 | 0.708829 |
| C | 1.071558 | -3.817931 | 2.439758 |
| C | 0.269786 | -5.632067 | 1.067557 |
| C | -0.513797 | -4.728424 | 0.360786 |
| C | 0.263234 | -2.897446 | 1.758631 |
| H | 1.698258 | -3.428104 | 3.245373 |
| H | 0.289468 | -6.684209 | 0.774646 |
| H | -1.103149 | -5.081885 | -0.489909 |
| N | -1.417895 | -2.479235 | 0.028479 |
| C | -2.643757 | -2.777089 | -0.426185 |
| H | -2.860013 | -3.846359 | -0.503784 |
| C | -3.240439 | -1.952197 | -1.506719 |
| C | -4.345262 | -0.496496 | -3.637183 |
| C | -4.146659 | -2.553383 | -2.391613 |
| C | -2.890855 | -0.609145 | -1.707777 |
| C | -3.434680 | 0.106715 | -2.770329 |
| C | -4.701619 | -1.830633 | -3.445095 |
| H | -4.406404 | -3.608583 | -2.268106 |
| H | -2.164070 | -0.121169 | -1.054387 |
| H | -3.131452 | 1.145024 | -2.929271 |
| H | -5.400754 | -2.318689 | -4.129671 |
| H | -4.768414 | 0.071297 | -4.470323 |
| O | 0.274974 | -1.627387 | 2.189456 |
| H | 0.084765 | -0.961634 | 1.479716 |
| C | -0.708200 | 3.917327 | -0.095018 |
| C | -4.052946 | -2.765808 | 1.153382 |
| C | -3.786231 | -1.436139 | 1.514385 |
| O | -4.387475 | -0.387337 | 1.042148 |
| Si | -5.932300 | 0.406126 | 0.996882 |
| C | -5.613229 | 2.081456 | 1.755327 |
| C | -7.115003 | -0.574309 | 2.068261 |
| C | -6.432569 | 0.489848 | -0.790288 |
| O | -2.734933 | -1.225177 | 2.264370 |
| C | -2.336649 | 0.098915 | 2.610343 |
| H | -5.446310 | 2.005091 | 2.844297 |
| H | -6.484203 | 2.740066 | 1.587629 |
| H | -4.736691 | 2.574346 | 1.303941 |
| H | -6.638512 | -0.893499 | 3.012712 |
| H | -7.512109 | -1.467788 | 1.560310 |
| H | -7.973780 | 0.068776 | 2.334876 |
| H | -6.410356 | -0.499842 | -1.278312 |
| H | -5.768558 | 1.165041 | -1.354089 |
| H | -7.456822 | 0.896592 | -0.871765 |
| H | -3.144317 | 0.606095 | 3.162702 |
| H | -2.066009 | 0.666591 | 1.710345 |
| H | -1.450973 | -0.031417 | 3.243142 |
| C | 3.926514 | -2.192184 | -0.718606 |
| C | 2.824976 | -2.692177 | -1.427757 |
| C | 2.497753 | -4.041056 | -1.356557 |
| C | 3.267437 | -4.881618 | -0.559316 |
| C | 4.358932 | -4.413516 | 0.163577 |
| C | 4.688479 | -3.065520 | 0.069824 |
| H | 2.210982 | -2.018522 | -2.032446 |
| H | 1.648790 | -4.445481 | -1.907864 |
| N | 2.912678 | -6.301953 | -0.470536 |
| H | 4.930785 | -5.100753 | 0.787967 |
| H | 5.540561 | -2.676857 | 0.634353 |
| C | -1.152466 | 5.202788 | -0.440358 |
| C | -2.459123 | 5.423646 | -0.864833 |
| C | -3.326039 | 4.339285 | -0.949332 |
| C | -2.911414 | 3.048872 | -0.630881 |
| C | -1.607172 | 2.845401 | -0.202513 |
| H | -0.458014 | 6.045530 | -0.388731 |
| H | -2.810376 | 6.420166 | -1.134746 |
| N | -4.712930 | 4.561956 | -1.376941 |
| H | -3.606027 | 2.212390 | -0.717370 |
| H | -1.275188 | 1.837629 | 0.055854 |
| O | 2.105361 | -6.733714 | -1.266100 |
| O | 3.440056 | -6.963518 | 0.399390 |
| O | -5.037719 | 5.685638 | -1.686557 |
| O | -5.459963 | 3.602534 | -1.388064 |
| C | 5.929941 | 0.991138 | -1.324539 |
| C | 5.024088 | 1.995488 | -0.877872 |
| C | 7.188375 | 1.374643 | -1.863668 |
| C | 7.532167 | 2.699020 | -1.979406 |
| H | 7.876443 | 0.591334 | -2.196156 |
| H | 8.500519 | 2.983100 | -2.400654 |
| C | 5.401659 | 3.358635 | -1.031146 |
| H | 4.704583 | 4.143042 | -0.729013 |
| C | 6.620340 | 3.699863 | -1.567300 |
| H | 6.884642 | 4.754819 | -1.682971 |
| C | 3.312454 | 3.398102 | 1.420477 |
| C | 2.459864 | 4.415043 | 1.935027 |
| C | 4.583808 | 3.217867 | 2.035088 |
| C | 4.991560 | 4.025155 | 3.069868 |
| H | 5.237958 | 2.416834 | 1.686518 |
| H | 5.970155 | 3.860739 | 3.529599 |
| C | 2.913234 | 5.243989 | 2.997864 |
| C | 4.155372 | 5.060436 | 3.552167 |
| H | 2.247071 | 6.026957 | 3.373305 |
| H | 4.494953 | 5.699475 | 4.371982 |
| C | -3.502031 | -3.852268 | 2.056063 |
| H | -4.186710 | -4.018394 | 2.909498 |
| H | -3.424829 | -4.808502 | 1.510808 |
| H | -2.508684 | -3.609191 | 2.456602 |
| C | -5.372478 | -3.114687 | 0.513371 |
| H | -6.144212 | -3.301919 | 1.282499 |
| H | -5.739685 | -2.341006 | -0.176339 |
| H | -5.272469 | -4.050898 | -0.063649 |
| Charge: | 0 |
| Multiplicity: | 1 |