| Title: | Mannich_S_initial_TS439_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490109 |
| 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_TS439_0 | |||
| C | -3.393204 | 2.437124 | -0.343712 |
| H | -4.672710 | 4.045522 | -0.940309 |
| C | -4.561005 | 2.960984 | -0.845141 |
| C | -4.341581 | 0.159148 | -0.525623 |
| C | -3.300562 | 1.018413 | -0.214819 |
| C | -3.041715 | -1.949903 | -0.653757 |
| C | -4.176332 | -1.292076 | -0.212004 |
| C | -3.619344 | -3.970690 | 0.514106 |
| C | -2.708547 | -3.277149 | -0.245755 |
| H | -3.397522 | -4.995965 | 0.826575 |
| O | -2.173960 | -1.305406 | -1.477263 |
| O | -2.122718 | 0.505913 | 0.230995 |
| P | -1.100833 | -0.213125 | -0.862891 |
| O | -0.020957 | -0.819749 | -0.037068 |
| O | -0.807454 | 0.688289 | -2.034171 |
| H | 1.324935 | 1.499841 | 0.450164 |
| H | 4.348893 | 3.380059 | -3.962329 |
| C | 3.955677 | 3.025796 | -3.005389 |
| C | 2.958084 | 2.099839 | -0.576055 |
| C | 2.576978 | 2.922508 | -2.820558 |
| C | 4.830481 | 2.708503 | -1.964850 |
| C | 4.332364 | 2.248621 | -0.746551 |
| C | 2.061966 | 2.478937 | -1.600932 |
| H | 1.874828 | 3.201932 | -3.609927 |
| H | 5.909816 | 2.821664 | -2.098328 |
| H | 5.025978 | 1.968962 | 0.048209 |
| N | 2.338939 | 1.564115 | 0.561823 |
| C | 2.904327 | 1.119630 | 1.683539 |
| H | 3.934082 | 1.442742 | 1.856345 |
| C | 2.048068 | 0.993762 | 2.876469 |
| C | 0.442695 | 0.879115 | 5.166049 |
| C | 2.582972 | 1.303770 | 4.132968 |
| C | 0.700305 | 0.612890 | 2.774974 |
| C | -0.092781 | 0.559463 | 3.916262 |
| C | 1.783020 | 1.248583 | 5.273115 |
| H | 3.627596 | 1.617945 | 4.217249 |
| H | 0.273962 | 0.303437 | 1.813331 |
| H | -1.138460 | 0.252724 | 3.824310 |
| H | 2.207723 | 1.505068 | 6.247439 |
| H | -0.186314 | 0.836758 | 6.059824 |
| O | 0.762883 | 2.446043 | -1.305121 |
| H | 0.153148 | 1.761398 | -1.777832 |
| C | -1.323278 | -3.762858 | -0.479308 |
| C | 3.629337 | -1.019522 | 1.582815 |
| C | 3.815745 | -0.982374 | 0.198314 |
| O | 4.943221 | -0.639740 | -0.366868 |
| Si | 6.322879 | -1.437476 | -1.030006 |
| C | 5.990720 | -1.745540 | -2.840209 |
| C | 6.572958 | -3.022409 | -0.081421 |
| C | 7.677296 | -0.177751 | -0.771370 |
| O | 2.774058 | -1.192434 | -0.559718 |
| C | 2.721530 | -0.859548 | -1.941625 |
| H | 6.912975 | -2.093663 | -3.340429 |
| H | 5.654708 | -0.825198 | -3.349413 |
| H | 5.222051 | -2.526839 | -2.969134 |
| H | 6.814215 | -2.832485 | 0.978368 |
| H | 7.407414 | -3.598033 | -0.522179 |
| H | 5.668509 | -3.655913 | -0.127564 |
| H | 7.426871 | 0.770749 | -1.278367 |
| H | 7.826628 | 0.034644 | 0.301801 |
| H | 8.636775 | -0.539103 | -1.182677 |
| H | 2.954076 | -1.758061 | -2.533271 |
| H | 3.425075 | -0.048139 | -2.180406 |
| H | 1.686373 | -0.536824 | -2.121484 |
| C | -2.224544 | 3.280449 | 0.025884 |
| C | -1.790056 | 4.305714 | -0.823326 |
| C | -0.639158 | 5.033775 | -0.537550 |
| C | 0.085743 | 4.714720 | 0.602649 |
| C | -0.341638 | 3.736997 | 1.494993 |
| C | -1.503517 | 3.036606 | 1.207780 |
| H | -2.327970 | 4.498083 | -1.755389 |
| H | -0.269036 | 5.804121 | -1.214688 |
| N | 1.372692 | 5.377808 | 0.842284 |
| H | 0.244276 | 3.519317 | 2.389596 |
| H | -1.840150 | 2.263062 | 1.899110 |
| C | -0.578799 | -4.197330 | 0.626109 |
| C | 0.784175 | -4.437116 | 0.523044 |
| C | 1.404837 | -4.227503 | -0.703652 |
| C | 0.680222 | -3.880747 | -1.841417 |
| C | -0.685197 | -3.661410 | -1.725126 |
| H | -1.062790 | -4.275642 | 1.602849 |
| H | 1.373861 | -4.730764 | 1.391003 |
| N | 2.861300 | -4.311687 | -0.779686 |
| H | 1.191288 | -3.757098 | -2.796642 |
| H | -1.254089 | -3.350472 | -2.602104 |
| O | 2.100546 | 4.900505 | 1.689696 |
| O | 1.640098 | 6.353848 | 0.175942 |
| O | 3.397768 | -4.051510 | -1.840074 |
| O | 3.469876 | -4.615038 | 0.227177 |
| C | -5.630796 | 2.125864 | -1.265832 |
| C | -5.520443 | 0.711131 | -1.126779 |
| C | -6.805885 | 2.678341 | -1.845780 |
| C | -7.818142 | 1.868890 | -2.299645 |
| H | -6.883744 | 3.766280 | -1.935459 |
| H | -8.713801 | 2.305775 | -2.749992 |
| C | -6.575502 | -0.100035 | -1.629211 |
| C | -7.692256 | 0.462636 | -2.199533 |
| H | -6.485440 | -1.186861 | -1.566987 |
| H | -8.487340 | -0.181938 | -2.584950 |
| C | -5.083928 | -1.998532 | 0.649491 |
| C | -4.824816 | -3.367276 | 0.958589 |
| C | -6.219737 | -1.384754 | 1.249742 |
| C | -7.076973 | -2.102089 | 2.049712 |
| H | -6.409179 | -0.324359 | 1.076565 |
| H | -7.941652 | -1.603936 | 2.497343 |
| C | -5.738735 | -4.087224 | 1.776710 |
| C | -6.847634 | -3.474812 | 2.305455 |
| H | -5.532182 | -5.140731 | 1.989487 |
| H | -7.541780 | -4.036976 | 2.936314 |
| C | 2.472090 | -1.846566 | 2.091376 |
| H | 2.241684 | -1.597169 | 3.139755 |
| H | 1.566228 | -1.709189 | 1.478499 |
| H | 2.758820 | -2.914529 | 2.058850 |
| C | 4.845198 | -0.967417 | 2.471076 |
| H | 5.254801 | -1.980186 | 2.647129 |
| H | 5.650581 | -0.342381 | 2.050156 |
| H | 4.572340 | -0.560777 | 3.461369 |
| Charge: | 0 |
| Multiplicity: | 1 |