| Title: | Mannich_R_initial_TS76_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490279 |
| 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_R_initial_TS76_2 | |||
| C | -4.421692 | -1.818525 | 0.456856 |
| H | -6.067812 | -2.836018 | 1.367832 |
| C | -5.613365 | -1.866438 | 1.141556 |
| C | -4.497256 | 0.641549 | 0.502389 |
| C | -3.867325 | -0.540390 | 0.157111 |
| C | -2.540687 | 2.145908 | 0.451454 |
| C | -3.856525 | 1.920890 | 0.090189 |
| C | -2.481362 | 4.242573 | -0.726724 |
| C | -1.826925 | 3.308705 | 0.040965 |
| H | -1.952737 | 5.147216 | -1.042632 |
| O | -1.881627 | 1.209599 | 1.193275 |
| O | -2.663248 | -0.490751 | -0.478966 |
| P | -1.317439 | -0.146093 | 0.427710 |
| O | -0.275510 | 0.271161 | -0.586586 |
| O | -1.026345 | -1.190390 | 1.438262 |
| H | 1.235682 | -0.354417 | -1.086754 |
| H | 3.873400 | 3.763853 | -4.301196 |
| C | 3.546521 | 2.928799 | -3.675576 |
| C | 2.675993 | 0.774056 | -2.081791 |
| C | 2.197647 | 2.594919 | -3.610781 |
| C | 4.468353 | 2.198868 | -2.929679 |
| C | 4.028280 | 1.134679 | -2.146405 |
| C | 1.731198 | 1.539496 | -2.817091 |
| H | 1.448006 | 3.149070 | -4.181779 |
| H | 5.530253 | 2.456224 | -2.947042 |
| H | 4.762709 | 0.580382 | -1.558950 |
| N | 2.235052 | -0.344560 | -1.347516 |
| C | 3.037458 | -1.300600 | -0.817887 |
| H | 4.042341 | -1.277456 | -1.252349 |
| C | 2.523763 | -2.692139 | -0.693194 |
| C | 1.676836 | -5.357064 | -0.439498 |
| C | 3.391106 | -3.750661 | -0.993294 |
| C | 1.218990 | -2.983807 | -0.278441 |
| C | 0.811274 | -4.305596 | -0.135196 |
| C | 2.969681 | -5.074551 | -0.879474 |
| H | 4.406746 | -3.536996 | -1.343747 |
| H | 0.515800 | -2.194310 | -0.005728 |
| H | -0.195065 | -4.503523 | 0.238371 |
| H | 3.653977 | -5.888255 | -1.136300 |
| H | 1.336969 | -6.391704 | -0.336255 |
| O | 0.414950 | 1.302676 | -2.838819 |
| H | 0.050465 | 0.906654 | -1.999956 |
| C | -0.397503 | 3.479778 | 0.401829 |
| C | 3.437680 | -0.757501 | 1.100923 |
| C | 4.762831 | -1.237283 | 1.040956 |
| O | 5.762811 | -0.586138 | 0.528628 |
| Si | 6.920159 | 0.616638 | 1.066869 |
| C | 6.998910 | 1.878936 | -0.291598 |
| C | 8.530943 | -0.323402 | 1.225947 |
| C | 6.326535 | 1.265389 | 2.708798 |
| O | 4.969900 | -2.489562 | 1.371819 |
| C | 6.205052 | -3.128203 | 1.087075 |
| H | 7.825600 | 2.583735 | -0.087424 |
| H | 6.070189 | 2.471736 | -0.352189 |
| H | 7.191640 | 1.405792 | -1.270356 |
| H | 9.359681 | 0.390123 | 1.386854 |
| H | 8.758831 | -0.895027 | 0.309017 |
| H | 8.527981 | -1.020648 | 2.081799 |
| H | 7.178774 | 1.711096 | 3.253706 |
| H | 5.914647 | 0.461138 | 3.345161 |
| H | 5.563024 | 2.054222 | 2.596276 |
| H | 6.980552 | -2.796242 | 1.795407 |
| H | 6.530819 | -2.919596 | 0.056531 |
| H | 6.016013 | -4.201832 | 1.216246 |
| C | -3.718070 | -3.057447 | 0.039100 |
| C | -3.494455 | -4.086314 | 0.963668 |
| C | -2.836479 | -5.252678 | 0.589459 |
| C | -2.411003 | -5.384305 | -0.728244 |
| C | -2.628670 | -4.388102 | -1.675241 |
| C | -3.276549 | -3.224206 | -1.282451 |
| H | -3.809424 | -3.953472 | 2.001707 |
| H | -2.628276 | -6.046155 | 1.308044 |
| N | -1.643865 | -6.575290 | -1.115020 |
| H | -2.273463 | -4.526296 | -2.696950 |
| H | -3.434804 | -2.426120 | -2.010102 |
| C | 0.550257 | 3.708555 | -0.603742 |
| C | 1.898479 | 3.855933 | -0.295826 |
| C | 2.282256 | 3.791802 | 1.039409 |
| C | 1.362857 | 3.576905 | 2.065136 |
| C | 0.025146 | 3.412236 | 1.738137 |
| H | 0.232557 | 3.715705 | -1.648863 |
| H | 2.647180 | 3.985862 | -1.079711 |
| N | 3.702253 | 3.874831 | 1.375451 |
| H | 1.704860 | 3.524550 | 3.099012 |
| H | -0.705066 | 3.220886 | 2.526850 |
| O | -1.248703 | -7.301599 | -0.224164 |
| O | -1.431370 | -6.754312 | -2.293296 |
| O | 4.499362 | 4.025139 | 0.471828 |
| O | 4.017592 | 3.762335 | 2.544866 |
| C | -6.273557 | -0.686255 | 1.572844 |
| C | -5.707062 | 0.585078 | 1.267676 |
| C | -7.481116 | -0.750738 | 2.321131 |
| C | -8.092018 | 0.392430 | 2.774136 |
| H | -7.911331 | -1.733262 | 2.538497 |
| H | -9.017874 | 0.330953 | 3.352852 |
| C | -6.351680 | 1.749136 | 1.771917 |
| H | -5.909279 | 2.728814 | 1.578730 |
| C | -7.511331 | 1.654894 | 2.503355 |
| H | -7.986873 | 2.563114 | 2.884384 |
| C | -4.519498 | 2.873360 | -0.752533 |
| C | -3.825835 | 4.056704 | -1.138956 |
| C | -5.832810 | 2.669458 | -1.262597 |
| C | -6.434037 | 3.607374 | -2.067270 |
| H | -6.365238 | 1.748961 | -1.016088 |
| H | -7.442847 | 3.425744 | -2.448670 |
| C | -4.478550 | 5.014375 | -1.963055 |
| C | -5.757390 | 4.801341 | -2.414181 |
| H | -3.935569 | 5.922869 | -2.241296 |
| H | -6.248807 | 5.541823 | -3.051391 |
| C | 2.491812 | -1.486261 | 2.037530 |
| H | 2.702571 | -1.168370 | 3.075797 |
| H | 1.441920 | -1.224606 | 1.823318 |
| H | 2.594947 | -2.578107 | 1.986285 |
| C | 3.218392 | 0.733864 | 1.107846 |
| H | 3.265791 | 1.117827 | 2.142417 |
| H | 3.935921 | 1.292390 | 0.488913 |
| H | 2.207963 | 0.949372 | 0.721678 |
| Charge: | 0 |
| Multiplicity: | 1 |