| Title: | Mannich_S_initial_TS416_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490096 |
| 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_S_initial_TS416_0 | |||
| C | -3.744196 | -2.993671 | -0.003508 |
| H | -4.656773 | -4.698271 | 0.910765 |
| C | -4.772864 | -3.646970 | 0.629053 |
| C | -5.065039 | -0.910835 | -0.029907 |
| C | -3.925686 | -1.623311 | -0.364131 |
| C | -4.017478 | 1.315186 | 0.073486 |
| C | -5.089050 | 0.546117 | -0.349384 |
| C | -4.895080 | 3.299914 | -0.963896 |
| C | -3.884647 | 2.696705 | -0.254958 |
| H | -4.820279 | 4.361615 | -1.219379 |
| O | -3.010946 | 0.730427 | 0.776164 |
| O | -2.907457 | -0.991160 | -1.006940 |
| P | -1.851205 | -0.083556 | -0.097565 |
| O | -1.100613 | 0.808539 | -1.012551 |
| O | -1.188626 | -0.976538 | 0.922730 |
| H | 3.426720 | -2.287349 | 0.791049 |
| H | 1.191496 | 2.029322 | 3.902859 |
| C | 1.771502 | 1.320143 | 3.306129 |
| C | 3.238655 | -0.478747 | 1.782243 |
| C | 1.106962 | 0.376303 | 2.532714 |
| C | 3.168123 | 1.373973 | 3.331788 |
| C | 3.897124 | 0.459480 | 2.578903 |
| C | 1.831655 | -0.534293 | 1.742772 |
| H | 0.016515 | 0.331022 | 2.497335 |
| H | 3.685381 | 2.110002 | 3.951607 |
| H | 4.988874 | 0.463493 | 2.632979 |
| N | 3.938187 | -1.419336 | 0.983054 |
| C | 5.124602 | -1.214547 | 0.453086 |
| H | 5.616362 | -0.284748 | 0.741537 |
| C | 5.982682 | -2.264078 | -0.088465 |
| C | 7.749575 | -4.193607 | -1.083235 |
| C | 7.363113 | -2.009639 | -0.140016 |
| C | 5.495739 | -3.500344 | -0.539270 |
| C | 6.378647 | -4.452885 | -1.037732 |
| C | 8.242567 | -2.969898 | -0.629126 |
| H | 7.748291 | -1.048667 | 0.213339 |
| H | 4.429409 | -3.732863 | -0.521385 |
| H | 5.986325 | -5.408700 | -1.394210 |
| H | 9.315460 | -2.762237 | -0.657618 |
| H | 8.437070 | -4.949433 | -1.473258 |
| O | 1.277908 | -1.429396 | 0.941750 |
| H | 0.257505 | -1.300149 | 0.894301 |
| C | -2.605570 | 3.381336 | 0.066238 |
| C | 4.756396 | -0.145005 | -1.795613 |
| C | 4.065721 | 0.866169 | -1.159013 |
| O | 4.573483 | 1.940079 | -0.606288 |
| Si | 5.809708 | 3.023746 | -0.172721 |
| C | 4.990193 | 4.228039 | 0.980300 |
| C | 6.440062 | 3.811701 | -1.746660 |
| C | 7.177554 | 2.109518 | 0.740197 |
| O | 2.756019 | 0.743227 | -1.051430 |
| C | 1.973569 | 1.794432 | -0.495085 |
| H | 4.583377 | 3.703053 | 1.862544 |
| H | 4.145707 | 4.753606 | 0.502386 |
| H | 5.712513 | 4.986029 | 1.334265 |
| H | 6.884086 | 3.070722 | -2.433437 |
| H | 7.210292 | 4.570479 | -1.518398 |
| H | 5.615197 | 4.319307 | -2.276965 |
| H | 6.788807 | 1.598179 | 1.638549 |
| H | 7.716208 | 1.373349 | 0.120185 |
| H | 7.921255 | 2.849358 | 1.090044 |
| H | 2.266248 | 1.988878 | 0.549651 |
| H | 0.929312 | 1.451098 | -0.559316 |
| H | 2.106232 | 2.715338 | -1.087827 |
| C | -2.386641 | -3.572400 | -0.177758 |
| C | -1.676490 | -3.983772 | 0.958044 |
| C | -0.313047 | -4.236547 | 0.892233 |
| C | 0.324742 | -4.105436 | -0.337338 |
| C | -0.371600 | -3.797351 | -1.504139 |
| C | -1.730179 | -3.530984 | -1.415501 |
| H | -2.179904 | -3.997956 | 1.927636 |
| H | 0.267173 | -4.466872 | 1.785870 |
| N | 1.776449 | -4.193972 | -0.399506 |
| H | 0.163061 | -3.713059 | -2.450560 |
| H | -2.275247 | -3.216695 | -2.307235 |
| C | -1.866328 | 3.967625 | -0.968407 |
| C | -0.596525 | 4.481216 | -0.737675 |
| C | -0.070061 | 4.402905 | 0.547532 |
| C | -0.794311 | 3.861748 | 1.607185 |
| C | -2.062895 | 3.356005 | 1.359421 |
| H | -2.268195 | 3.960758 | -1.984292 |
| H | 0.000200 | 4.906099 | -1.545062 |
| N | 1.297793 | 4.869449 | 0.787316 |
| H | -0.352614 | 3.827347 | 2.603213 |
| H | -2.629125 | 2.900973 | 2.173880 |
| O | 2.305395 | -4.229618 | -1.491738 |
| O | 2.400867 | -4.201198 | 0.648727 |
| O | 1.739994 | 4.786509 | 1.913141 |
| O | 1.922258 | 5.303981 | -0.162830 |
| C | -5.974142 | -2.972495 | 0.975455 |
| C | -6.109790 | -1.581659 | 0.688104 |
| C | -7.018514 | -3.648758 | 1.664116 |
| C | -8.139214 | -2.976450 | 2.085149 |
| H | -6.905689 | -4.718736 | 1.864898 |
| H | -8.933804 | -3.506558 | 2.617690 |
| C | -7.266955 | -0.908236 | 1.171405 |
| C | -8.253750 | -1.586081 | 1.846569 |
| H | -7.365342 | 0.166650 | 1.007514 |
| H | -9.132148 | -1.044100 | 2.208467 |
| C | -6.107903 | 1.166524 | -1.144982 |
| C | -6.023486 | 2.564757 | -1.414806 |
| C | -7.185424 | 0.436768 | -1.721619 |
| C | -8.148988 | 1.066986 | -2.472055 |
| H | -7.239270 | -0.642980 | -1.568804 |
| H | -8.965576 | 0.482587 | -2.905593 |
| C | -7.043644 | 3.190574 | -2.183128 |
| C | -8.089196 | 2.463333 | -2.695956 |
| H | -6.972289 | 4.266613 | -2.369998 |
| H | -8.865202 | 2.954937 | -3.289350 |
| C | 3.937501 | -1.236928 | -2.433592 |
| H | 4.577798 | -2.089289 | -2.716506 |
| H | 3.149124 | -1.604517 | -1.754911 |
| H | 3.423781 | -0.885987 | -3.349201 |
| C | 6.151299 | 0.071484 | -2.313555 |
| H | 6.136459 | 0.567514 | -3.304548 |
| H | 6.774433 | 0.688649 | -1.648204 |
| H | 6.671499 | -0.892454 | -2.445986 |
| Charge: | 0 |
| Multiplicity: | 1 |