| Title: | Mannich_S_initial_TS293_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490048 |
| 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_TS293_0 | |||
| C | 1.711309 | 3.122843 | -0.248915 |
| H | 1.951564 | 5.080526 | 0.581474 |
| C | 2.404076 | 4.094846 | 0.437418 |
| C | 3.621199 | 1.590389 | 0.024546 |
| C | 2.350710 | 1.863891 | -0.451604 |
| C | 3.485191 | -0.872749 | 0.113440 |
| C | 4.207543 | 0.248797 | -0.248268 |
| C | 5.168292 | -2.358573 | -0.748333 |
| C | 3.948247 | -2.195600 | -0.138530 |
| H | 5.545189 | -3.367506 | -0.942630 |
| O | 2.259325 | -0.720868 | 0.697219 |
| O | 1.674938 | 0.893493 | -1.131194 |
| P | 0.985126 | -0.350152 | -0.287076 |
| O | 0.659089 | -1.429807 | -1.251627 |
| O | -0.069186 | 0.219327 | 0.640668 |
| H | -1.701259 | 0.847545 | 0.548757 |
| H | -2.994542 | 3.887924 | 5.384195 |
| C | -2.916111 | 3.356974 | 4.431302 |
| C | -2.700818 | 1.972604 | 2.005073 |
| C | -1.956862 | 2.364706 | 4.271823 |
| C | -3.767150 | 3.677570 | 3.372287 |
| C | -3.648460 | 2.989857 | 2.169404 |
| C | -1.826336 | 1.654037 | 3.069893 |
| H | -1.277917 | 2.092803 | 5.083662 |
| H | -4.515970 | 4.467119 | 3.474536 |
| H | -4.292497 | 3.267277 | 1.331079 |
| N | -2.625099 | 1.241964 | 0.792888 |
| C | -3.661590 | 1.020054 | -0.021414 |
| H | -4.528730 | 1.665614 | 0.120895 |
| C | -3.414565 | 0.619541 | -1.420106 |
| C | -2.934614 | 0.005364 | -4.110236 |
| C | -4.331632 | 1.002214 | -2.408172 |
| C | -2.275380 | -0.106256 | -1.791729 |
| C | -2.030764 | -0.405009 | -3.127450 |
| C | -4.088069 | 0.703120 | -3.747021 |
| H | -5.222696 | 1.574296 | -2.133012 |
| H | -1.558082 | -0.451395 | -1.048295 |
| H | -1.118648 | -0.953715 | -3.377142 |
| H | -4.795644 | 1.036110 | -4.510690 |
| H | -2.739866 | -0.216913 | -5.163556 |
| O | -0.926824 | 0.664618 | 3.038796 |
| H | -0.531557 | 0.475735 | 2.144676 |
| C | 3.069634 | -3.344718 | 0.194929 |
| C | -4.903798 | -0.551880 | 0.923826 |
| C | -4.628707 | -1.511525 | -0.053299 |
| O | -3.561168 | -2.228130 | -0.088078 |
| Si | -2.506122 | -3.484836 | 0.488781 |
| C | -1.542727 | -3.929614 | -1.039362 |
| C | -3.635106 | -4.855139 | 1.073135 |
| C | -1.447134 | -2.805210 | 1.854437 |
| O | -5.452333 | -1.618397 | -1.079751 |
| C | -5.091593 | -2.437501 | -2.182623 |
| H | -2.198814 | -3.930695 | -1.927742 |
| H | -1.114490 | -4.942919 | -0.945775 |
| H | -0.721168 | -3.205896 | -1.203325 |
| H | -4.286732 | -5.228772 | 0.263626 |
| H | -4.272656 | -4.529735 | 1.914267 |
| H | -3.015267 | -5.699864 | 1.427221 |
| H | -0.959225 | -1.862773 | 1.552805 |
| H | -2.008249 | -2.631053 | 2.786803 |
| H | -0.658050 | -3.544693 | 2.072681 |
| H | -5.037156 | -3.495692 | -1.877307 |
| H | -4.127579 | -2.120224 | -2.609505 |
| H | -5.892525 | -2.303354 | -2.921336 |
| C | 0.326931 | 3.371262 | -0.727127 |
| C | -0.580534 | 4.037752 | 0.109192 |
| C | -1.883664 | 4.288375 | -0.301886 |
| C | -2.277275 | 3.863315 | -1.564584 |
| C | -1.399805 | 3.216568 | -2.430231 |
| C | -0.102554 | 2.967313 | -2.002942 |
| H | -0.276149 | 4.332935 | 1.116483 |
| H | -2.593340 | 4.787979 | 0.357253 |
| N | -3.667330 | 4.052026 | -1.976704 |
| H | -1.747131 | 2.889713 | -3.411951 |
| H | 0.585258 | 2.439969 | -2.664622 |
| C | 2.603178 | -3.543795 | 1.501443 |
| C | 1.700859 | -4.560143 | 1.783128 |
| C | 1.263790 | -5.374099 | 0.740704 |
| C | 1.746983 | -5.233583 | -0.555845 |
| C | 2.649886 | -4.211277 | -0.821014 |
| H | 2.930757 | -2.875713 | 2.300764 |
| H | 1.317369 | -4.715119 | 2.792232 |
| N | 0.204928 | -6.354181 | 1.000155 |
| H | 1.382861 | -5.891276 | -1.345621 |
| H | 2.993568 | -4.043926 | -1.844483 |
| O | -3.914257 | 4.065619 | -3.161156 |
| O | -4.506134 | 4.160532 | -1.099113 |
| O | -0.071579 | -7.141539 | 0.120456 |
| O | -0.364125 | -6.297744 | 2.073312 |
| C | 3.690254 | 3.855751 | 0.984259 |
| C | 4.300372 | 2.581274 | 0.805712 |
| C | 4.366013 | 4.855952 | 1.736727 |
| C | 5.582627 | 4.598188 | 2.317852 |
| H | 3.890419 | 5.834470 | 1.854604 |
| H | 6.091534 | 5.371856 | 2.899415 |
| C | 5.548548 | 2.337173 | 1.444346 |
| C | 6.171218 | 3.318072 | 2.178095 |
| H | 6.010609 | 1.351972 | 1.354729 |
| H | 7.127907 | 3.105756 | 2.663633 |
| C | 5.452964 | 0.075201 | -0.938786 |
| C | 5.944843 | -1.244091 | -1.160922 |
| C | 6.205439 | 1.167718 | -1.454637 |
| C | 7.396667 | 0.961999 | -2.108328 |
| H | 5.823335 | 2.183311 | -1.334696 |
| H | 7.954724 | 1.817980 | -2.498145 |
| C | 7.187117 | -1.424301 | -1.829204 |
| C | 7.903740 | -0.347170 | -2.288536 |
| H | 7.557477 | -2.442839 | -1.980880 |
| H | 8.855905 | -0.497317 | -2.804932 |
| C | -6.265020 | 0.103244 | 0.907840 |
| H | -6.254216 | 1.016056 | 1.527892 |
| H | -6.578390 | 0.377331 | -0.112597 |
| H | -7.042483 | -0.566087 | 1.322353 |
| C | -4.229256 | -0.731850 | 2.260843 |
| H | -4.508001 | -1.695747 | 2.728298 |
| H | -3.130948 | -0.706339 | 2.180568 |
| H | -4.524710 | 0.071050 | 2.953776 |
| Charge: | 0 |
| Multiplicity: | 1 |