| Title: | Mannich_S_initial_TS70_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489953 |
| 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_TS70_0 | |||
| C | -3.822950 | -0.299191 | -1.389417 |
| H | -5.837160 | -0.498686 | -2.074076 |
| C | -4.964106 | -1.016141 | -1.664730 |
| C | -2.749013 | -2.350012 | -0.550906 |
| C | -2.700960 | -1.000765 | -0.853601 |
| C | -0.333529 | -2.907465 | -0.413266 |
| C | -1.596904 | -2.992351 | 0.143210 |
| C | 0.610738 | -4.294798 | 1.297258 |
| C | 0.806895 | -3.561754 | 0.147276 |
| H | 1.447304 | -4.845950 | 1.735942 |
| O | -0.177211 | -2.166196 | -1.545508 |
| O | -1.572731 | -0.293979 | -0.561078 |
| P | -0.164697 | -0.523371 | -1.424141 |
| O | 0.894296 | -0.118499 | -0.407149 |
| O | -0.223967 | 0.060577 | -2.778940 |
| H | 1.513599 | 1.517694 | -0.526200 |
| H | 6.624099 | 1.835815 | -3.345415 |
| C | 5.707552 | 1.944192 | -2.759228 |
| C | 3.353327 | 2.184370 | -1.265394 |
| C | 5.116872 | 0.818193 | -2.198888 |
| C | 5.118857 | 3.198716 | -2.593742 |
| C | 3.939682 | 3.305290 | -1.864694 |
| C | 3.943568 | 0.911989 | -1.439500 |
| H | 5.549755 | -0.173564 | -2.347037 |
| H | 5.558503 | 4.087806 | -3.052716 |
| H | 3.446622 | 4.277500 | -1.776759 |
| N | 2.163875 | 2.318976 | -0.504812 |
| C | 1.891778 | 3.349429 | 0.307037 |
| H | 2.559662 | 4.206696 | 0.195064 |
| C | 0.483376 | 3.706772 | 0.597256 |
| C | -2.160525 | 4.467469 | 1.141686 |
| C | 0.169723 | 5.043426 | 0.878555 |
| C | -0.544553 | 2.753296 | 0.595735 |
| C | -1.853885 | 3.132778 | 0.871967 |
| C | -1.145313 | 5.424127 | 1.139033 |
| H | 0.961384 | 5.798833 | 0.874664 |
| H | -0.331788 | 1.704114 | 0.385277 |
| H | -2.641880 | 2.375193 | 0.850145 |
| H | -1.380883 | 6.474717 | 1.328606 |
| H | -3.195138 | 4.769179 | 1.327725 |
| O | 3.481475 | -0.212356 | -0.873194 |
| H | 2.504368 | -0.216390 | -0.698594 |
| C | 2.168123 | -3.420891 | -0.438212 |
| C | 2.839527 | 2.967360 | 2.203203 |
| C | 1.663196 | 2.720826 | 2.925989 |
| O | 1.017770 | 1.609440 | 2.883094 |
| Si | 0.627507 | -0.001989 | 3.390101 |
| C | 1.836078 | -1.180644 | 2.623167 |
| C | -1.111908 | -0.263345 | 2.794734 |
| C | 0.772034 | 0.025400 | 5.258647 |
| O | 1.113992 | 3.723108 | 3.579868 |
| C | -0.191936 | 3.593734 | 4.124023 |
| H | 1.778413 | -1.107248 | 1.523443 |
| H | 1.545078 | -2.208500 | 2.908383 |
| H | 2.876198 | -1.007679 | 2.946671 |
| H | -1.148532 | -0.267063 | 1.690967 |
| H | -1.795883 | 0.518065 | 3.170153 |
| H | -1.484168 | -1.244634 | 3.143980 |
| H | 0.624386 | -0.995707 | 5.655364 |
| H | 1.772349 | 0.364738 | 5.582295 |
| H | 0.014463 | 0.675205 | 5.730133 |
| H | -0.178497 | 2.917313 | 4.994024 |
| H | -0.898946 | 3.226951 | 3.364802 |
| H | -0.478399 | 4.603869 | 4.444065 |
| C | -3.793370 | 1.177954 | -1.566704 |
| C | -2.784297 | 1.818217 | -2.301105 |
| C | -2.761587 | 3.205219 | -2.403684 |
| C | -3.749359 | 3.947477 | -1.766326 |
| C | -4.783081 | 3.341343 | -1.060697 |
| C | -4.799618 | 1.953999 | -0.969958 |
| H | -1.990392 | 1.234019 | -2.776252 |
| H | -1.967941 | 3.714829 | -2.951147 |
| N | -3.667969 | 5.414873 | -1.784736 |
| H | -5.542013 | 3.955988 | -0.575216 |
| H | -5.590184 | 1.462119 | -0.396194 |
| C | 3.278592 | -3.361653 | 0.420012 |
| C | 4.568366 | -3.223819 | -0.072203 |
| C | 4.748156 | -3.126539 | -1.445166 |
| C | 3.677508 | -3.182189 | -2.329030 |
| C | 2.392847 | -3.341905 | -1.822667 |
| H | 3.133193 | -3.391319 | 1.501154 |
| H | 5.430036 | -3.165334 | 0.593079 |
| N | 6.105606 | -2.928149 | -1.966627 |
| H | 3.854779 | -3.096336 | -3.401657 |
| H | 1.552945 | -3.390883 | -2.515327 |
| O | -4.420383 | 6.026960 | -1.053318 |
| O | -2.847004 | 5.926975 | -2.512018 |
| O | 6.220076 | -2.602010 | -3.130449 |
| O | 7.032465 | -3.095077 | -1.203851 |
| C | -5.031489 | -2.420431 | -1.474767 |
| C | -3.910869 | -3.104530 | -0.923464 |
| C | -6.193135 | -3.156571 | -1.835986 |
| C | -6.240965 | -4.519443 | -1.677228 |
| H | -7.047847 | -2.615750 | -2.253671 |
| H | -7.137080 | -5.077299 | -1.962677 |
| C | -3.984480 | -4.519556 | -0.791693 |
| C | -5.117344 | -5.206097 | -1.158030 |
| H | -3.121747 | -5.067016 | -0.406703 |
| H | -5.147470 | -6.294457 | -1.055126 |
| C | -1.757155 | -3.660029 | 1.400822 |
| C | -0.638524 | -4.334499 | 1.966318 |
| C | -2.975815 | -3.640761 | 2.135327 |
| C | -3.079694 | -4.277469 | 3.349133 |
| H | -3.833541 | -3.099142 | 1.731498 |
| H | -4.023783 | -4.242420 | 3.900087 |
| C | -0.782607 | -5.003277 | 3.213808 |
| C | -1.975432 | -4.977144 | 3.893546 |
| H | 0.081599 | -5.531040 | 3.629189 |
| H | -2.074015 | -5.488377 | 4.855195 |
| C | 3.557524 | 4.270708 | 2.473748 |
| H | 2.864416 | 5.127229 | 2.497085 |
| H | 4.086282 | 4.248539 | 3.445145 |
| H | 4.315774 | 4.452917 | 1.692901 |
| C | 3.700785 | 1.769509 | 1.886500 |
| H | 4.136612 | 1.338087 | 2.807826 |
| H | 3.142702 | 0.973322 | 1.371429 |
| H | 4.536744 | 2.059056 | 1.230597 |
| Charge: | 0 |
| Multiplicity: | 1 |