| Title: | Mannich_S_initial_TS362_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490078 |
| 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_TS362_0 | |||
| C | -2.882347 | -3.353985 | 0.025243 |
| H | -3.503213 | -5.220494 | 0.864196 |
| C | -3.800765 | -4.203190 | 0.591137 |
| C | -4.563165 | -1.557299 | -0.049839 |
| C | -3.293673 | -2.034033 | -0.326731 |
| C | -3.988858 | 0.828802 | 0.170088 |
| C | -4.853757 | -0.124918 | -0.340911 |
| C | -5.258154 | 2.632715 | -0.787757 |
| C | -4.166724 | 2.225798 | -0.056998 |
| H | -5.428749 | 3.700307 | -0.958230 |
| O | -2.905588 | 0.430254 | 0.890460 |
| O | -2.378625 | -1.211418 | -0.906230 |
| P | -1.576047 | -0.112030 | 0.053532 |
| O | -1.014436 | 0.931149 | -0.842746 |
| O | -0.763055 | -0.859101 | 1.077017 |
| H | 4.027426 | -1.590393 | 1.172315 |
| H | 1.214700 | 3.083152 | 3.167402 |
| C | 1.879811 | 2.308441 | 2.776899 |
| C | 3.573853 | 0.361481 | 1.717940 |
| C | 1.359044 | 1.083429 | 2.376224 |
| C | 3.249805 | 2.561419 | 2.677447 |
| C | 4.091313 | 1.581297 | 2.162605 |
| C | 2.197259 | 0.091174 | 1.842859 |
| H | 0.290306 | 0.870813 | 2.444940 |
| H | 3.660947 | 3.516798 | 3.012625 |
| H | 5.166175 | 1.772881 | 2.113596 |
| N | 4.397036 | -0.637995 | 1.135433 |
| C | 5.530746 | -0.380551 | 0.479674 |
| H | 5.853182 | 0.659616 | 0.539824 |
| C | 6.614301 | -1.363670 | 0.339224 |
| C | 8.771326 | -3.131421 | 0.057130 |
| C | 7.928809 | -0.879129 | 0.245828 |
| C | 6.394041 | -2.747391 | 0.301100 |
| C | 7.468381 | -3.620566 | 0.158440 |
| C | 9.000628 | -1.756403 | 0.105900 |
| H | 8.115495 | 0.197323 | 0.301146 |
| H | 5.384402 | -3.158549 | 0.362865 |
| H | 7.281042 | -4.696987 | 0.122514 |
| H | 10.019243 | -1.364384 | 0.040875 |
| H | 9.610712 | -3.823495 | -0.055116 |
| O | 1.756237 | -1.097333 | 1.429295 |
| H | 0.746950 | -1.077348 | 1.311254 |
| C | -3.139492 | 3.184953 | 0.421391 |
| C | 5.244630 | -0.011478 | -1.783608 |
| C | 3.934211 | 0.387360 | -1.536854 |
| O | 3.632162 | 1.594255 | -1.160301 |
| Si | 2.956219 | 3.108889 | -1.641315 |
| C | 1.371438 | 3.367803 | -0.715686 |
| C | 2.755767 | 3.006527 | -3.499813 |
| C | 4.247749 | 4.356452 | -1.124707 |
| O | 2.987749 | -0.522169 | -1.540811 |
| C | 1.619272 | -0.131209 | -1.410153 |
| H | 1.557034 | 3.266210 | 0.368278 |
| H | 0.553931 | 2.672135 | -0.979318 |
| H | 1.032103 | 4.403678 | -0.897664 |
| H | 3.713297 | 2.767408 | -3.995937 |
| H | 2.400528 | 3.973044 | -3.900420 |
| H | 2.014611 | 2.239016 | -3.783982 |
| H | 3.877383 | 5.385402 | -1.282275 |
| H | 4.464230 | 4.244130 | -0.047179 |
| H | 5.191145 | 4.240756 | -1.685999 |
| H | 1.275649 | 0.354973 | -2.336496 |
| H | 1.472219 | 0.544161 | -0.560588 |
| H | 1.057670 | -1.056654 | -1.244656 |
| C | -1.438938 | -3.683680 | -0.088703 |
| C | -0.718559 | -3.949757 | 1.082310 |
| C | 0.666962 | -4.026201 | 1.063621 |
| C | 1.320371 | -3.865575 | -0.153421 |
| C | 0.629649 | -3.684637 | -1.350070 |
| C | -0.754226 | -3.583912 | -1.307492 |
| H | -1.249294 | -4.002959 | 2.035608 |
| H | 1.243978 | -4.149403 | 1.979823 |
| N | 2.776063 | -3.815595 | -0.170792 |
| H | 1.181742 | -3.577953 | -2.284560 |
| H | -1.310288 | -3.376973 | -2.224020 |
| C | -2.628334 | 4.146160 | -0.460729 |
| C | -1.604145 | 5.000870 | -0.073691 |
| C | -1.081412 | 4.879664 | 1.209317 |
| C | -1.595325 | 3.965347 | 2.124557 |
| C | -2.625458 | 3.124301 | 1.725751 |
| H | -3.007210 | 4.190788 | -1.484798 |
| H | -1.185122 | 5.734404 | -0.762871 |
| N | 0.066478 | 5.708496 | 1.592297 |
| H | -1.182515 | 3.913477 | 3.132451 |
| H | -3.020841 | 2.390957 | 2.429748 |
| O | 3.342466 | -3.851339 | -1.241367 |
| O | 3.354163 | -3.727634 | 0.900236 |
| O | 0.523178 | 5.565720 | 2.708043 |
| O | 0.507459 | 6.481949 | 0.767336 |
| C | -5.123521 | -3.774054 | 0.878351 |
| C | -5.501168 | -2.427093 | 0.600372 |
| C | -6.056858 | -4.649430 | 1.498720 |
| C | -7.304489 | -4.208007 | 1.863975 |
| H | -5.755504 | -5.683576 | 1.692513 |
| H | -8.012682 | -4.888803 | 2.344487 |
| C | -6.788447 | -1.992929 | 1.026116 |
| C | -7.664628 | -2.858349 | 1.636243 |
| H | -7.079069 | -0.952332 | 0.870658 |
| H | -8.646922 | -2.497974 | 1.954780 |
| C | -5.945012 | 0.303546 | -1.165731 |
| C | -6.162307 | 1.699174 | -1.357850 |
| C | -6.805031 | -0.608762 | -1.839445 |
| C | -7.846767 | -0.160079 | -2.615468 |
| H | -6.625620 | -1.681409 | -1.741233 |
| H | -8.491603 | -0.881309 | -3.125631 |
| C | -7.257808 | 2.132842 | -2.154541 |
| C | -8.087999 | 1.226731 | -2.766561 |
| H | -7.420108 | 3.207752 | -2.281274 |
| H | -8.924296 | 1.571436 | -3.381168 |
| C | 5.474429 | -1.342068 | -2.454149 |
| H | 6.523166 | -1.660288 | -2.331283 |
| H | 4.825053 | -2.133790 | -2.050233 |
| H | 5.278016 | -1.268074 | -3.541613 |
| C | 6.271614 | 1.061900 | -2.039845 |
| H | 6.231632 | 1.409785 | -3.090685 |
| H | 6.131640 | 1.944272 | -1.393611 |
| H | 7.289048 | 0.666538 | -1.877372 |
| Charge: | 0 |
| Multiplicity: | 1 |