| Title: | Mannich_S_initial_TS229_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490025 |
| 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_TS229_1 | |||
| C | 4.665705 | 1.136902 | 0.154428 |
| H | 6.647541 | 1.806123 | 0.587279 |
| C | 5.980441 | 0.942143 | 0.509009 |
| C | 4.300183 | -1.294731 | 0.215000 |
| C | 3.816770 | -0.006212 | 0.054176 |
| C | 2.167275 | -2.536341 | 0.439888 |
| C | 3.421562 | -2.445793 | -0.133692 |
| C | 1.663302 | -4.551730 | -0.763953 |
| C | 1.242052 | -3.571495 | 0.107551 |
| H | 0.998632 | -5.387295 | -1.002698 |
| O | 1.799655 | -1.596902 | 1.353787 |
| O | 2.507701 | 0.185883 | -0.277828 |
| P | 1.330135 | -0.100318 | 0.846360 |
| O | 0.031560 | -0.181958 | 0.104107 |
| O | 1.492461 | 0.808188 | 2.030010 |
| H | -1.062966 | 1.168239 | 0.060221 |
| H | -0.018570 | 6.520959 | 2.160963 |
| C | -0.375968 | 5.588919 | 1.715319 |
| C | -1.256269 | 3.196910 | 0.570509 |
| C | -0.264082 | 4.392261 | 2.419543 |
| C | -0.920780 | 5.595303 | 0.430630 |
| C | -1.348740 | 4.399598 | -0.138553 |
| C | -0.700206 | 3.183601 | 1.865130 |
| H | 0.149794 | 4.364828 | 3.430715 |
| H | -0.976765 | 6.524946 | -0.140030 |
| H | -1.739695 | 4.386009 | -1.160274 |
| N | -1.701182 | 1.985848 | -0.015479 |
| C | -2.907897 | 1.846338 | -0.590754 |
| H | -3.444037 | 2.794915 | -0.711205 |
| C | -3.091086 | 0.894379 | -1.719605 |
| C | -3.477469 | -0.783227 | -3.935201 |
| C | -4.054968 | 1.199195 | -2.690056 |
| C | -2.317368 | -0.265945 | -1.870487 |
| C | -2.518565 | -1.095933 | -2.971033 |
| C | -4.247338 | 0.370643 | -3.793181 |
| H | -4.649676 | 2.113344 | -2.591875 |
| H | -1.531061 | -0.511709 | -1.150528 |
| H | -1.901066 | -1.991846 | -3.081111 |
| H | -4.992573 | 0.634138 | -4.549198 |
| H | -3.618791 | -1.434289 | -4.802803 |
| O | -0.686269 | 2.046757 | 2.587392 |
| H | 0.180494 | 1.542417 | 2.467508 |
| C | -0.151701 | -3.569890 | 0.621036 |
| C | -4.158065 | 1.143810 | 0.908744 |
| C | -5.363254 | 1.290915 | 0.206301 |
| O | -5.949793 | 0.403322 | -0.525739 |
| Si | -6.684269 | -1.173602 | -0.471608 |
| C | -5.566499 | -2.334880 | -1.397709 |
| C | -8.275726 | -0.908286 | -1.418044 |
| C | -7.014129 | -1.553218 | 1.320858 |
| O | -5.885545 | 2.507254 | 0.152546 |
| C | -7.073661 | 2.728914 | -0.588358 |
| H | -4.535221 | -2.329212 | -1.011776 |
| H | -5.521989 | -2.043255 | -2.461051 |
| H | -5.951829 | -3.366841 | -1.323338 |
| H | -8.951026 | -0.203753 | -0.901711 |
| H | -8.816506 | -1.865053 | -1.533963 |
| H | -8.070593 | -0.514903 | -2.429432 |
| H | -7.547272 | -2.517261 | 1.399815 |
| H | -6.102637 | -1.649906 | 1.931772 |
| H | -7.654616 | -0.771759 | 1.768219 |
| H | -7.910102 | 2.146317 | -0.168771 |
| H | -6.938898 | 2.461328 | -1.648327 |
| H | -7.283861 | 3.802260 | -0.492299 |
| C | 4.176206 | 2.499074 | -0.193854 |
| C | 3.072294 | 3.078614 | 0.447684 |
| C | 2.651166 | 4.359413 | 0.107125 |
| C | 3.339672 | 5.056939 | -0.880247 |
| C | 4.439734 | 4.511412 | -1.533815 |
| C | 4.852351 | 3.230977 | -1.181649 |
| H | 2.540858 | 2.521215 | 1.223813 |
| H | 1.793197 | 4.817750 | 0.600420 |
| N | 2.894730 | 6.410931 | -1.245572 |
| H | 4.951134 | 5.085110 | -2.307441 |
| H | 5.705801 | 2.780116 | -1.695644 |
| C | -0.475263 | -3.208981 | 1.939511 |
| C | -1.793653 | -3.212216 | 2.376711 |
| C | -2.796872 | -3.602374 | 1.494036 |
| C | -2.513023 | -3.981682 | 0.185913 |
| C | -1.193665 | -3.944066 | -0.243839 |
| H | 0.314254 | -2.912297 | 2.629726 |
| H | -2.050217 | -2.920125 | 3.395602 |
| N | -4.188558 | -3.600415 | 1.945034 |
| H | -3.318666 | -4.288753 | -0.481045 |
| H | -0.968240 | -4.194572 | -1.283241 |
| O | 3.458840 | 6.959606 | -2.168323 |
| O | 1.991122 | 6.902164 | -0.602856 |
| O | -5.024623 | -4.090014 | 1.211586 |
| O | -4.438120 | -3.096290 | 3.021226 |
| C | 6.489328 | -0.344354 | 0.823836 |
| C | 5.641758 | -1.479398 | 0.686273 |
| C | 7.824718 | -0.519677 | 1.279714 |
| C | 8.299052 | -1.765561 | 1.608740 |
| H | 8.466500 | 0.361724 | 1.373747 |
| H | 9.325978 | -1.889026 | 1.963805 |
| C | 6.156653 | -2.753770 | 1.054497 |
| C | 7.448152 | -2.892077 | 1.503491 |
| H | 5.507888 | -3.630087 | 0.990507 |
| H | 7.819424 | -3.880357 | 1.789247 |
| C | 3.810007 | -3.417513 | -1.115864 |
| C | 2.933270 | -4.505829 | -1.390766 |
| C | 5.023121 | -3.332945 | -1.855936 |
| C | 5.364903 | -4.301273 | -2.769181 |
| H | 5.686769 | -2.480893 | -1.700820 |
| H | 6.301186 | -4.210923 | -3.327104 |
| C | 3.322093 | -5.502664 | -2.328338 |
| C | 4.515237 | -5.409849 | -3.000057 |
| H | 2.643332 | -6.340796 | -2.514518 |
| H | 4.803938 | -6.177940 | -3.722902 |
| C | -3.901178 | 2.144872 | 2.018183 |
| H | -2.891485 | 1.982690 | 2.424454 |
| H | -3.988064 | 3.190019 | 1.683193 |
| H | -4.623159 | 1.989847 | 2.841095 |
| C | -3.609878 | -0.233141 | 1.188868 |
| H | -3.994554 | -0.627340 | 2.146556 |
| H | -3.832124 | -0.958197 | 0.392463 |
| H | -2.510405 | -0.175560 | 1.286908 |
| Charge: | 0 |
| Multiplicity: | 1 |