| Title: | Mannich_R_initial_TS2_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490241 |
| 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_TS2_2 | |||
| C | 1.369666 | 3.077201 | -0.535389 |
| H | 1.386961 | 4.847366 | 0.668409 |
| C | 1.909950 | 3.922702 | 0.409054 |
| C | 3.296980 | 1.564701 | -0.240949 |
| C | 2.114791 | 1.906953 | -0.879030 |
| C | 3.137867 | -0.881560 | -0.441209 |
| C | 3.923552 | 0.249920 | -0.554764 |
| C | 4.959811 | -2.344273 | -1.000342 |
| C | 3.643050 | -2.195434 | -0.644637 |
| H | 5.370383 | -3.346034 | -1.159391 |
| O | 1.808001 | -0.752025 | -0.161013 |
| O | 1.635496 | 1.084460 | -1.850590 |
| P | 0.844836 | -0.315073 | -1.447916 |
| O | 0.925343 | -1.256160 | -2.581236 |
| O | -0.462993 | 0.059645 | -0.774878 |
| H | -1.454280 | 0.922038 | 0.330334 |
| H | -6.803272 | 2.224499 | -1.665804 |
| C | -5.889959 | 1.964130 | -1.125045 |
| C | -3.511686 | 1.328770 | 0.211714 |
| C | -4.911580 | 1.206904 | -1.755490 |
| C | -5.686013 | 2.423024 | 0.177433 |
| C | -4.497346 | 2.111658 | 0.825838 |
| C | -3.706572 | 0.878665 | -1.114194 |
| H | -5.038792 | 0.863871 | -2.784786 |
| H | -6.430949 | 3.050953 | 0.671383 |
| H | -4.311023 | 2.509714 | 1.827052 |
| N | -2.306641 | 1.045521 | 0.899341 |
| C | -2.226492 | 0.779912 | 2.206426 |
| H | -3.149162 | 0.941976 | 2.770693 |
| C | -0.976327 | 1.045758 | 2.945058 |
| C | 1.333737 | 1.628329 | 4.419646 |
| C | -1.067411 | 1.424374 | 4.292471 |
| C | 0.287771 | 0.964280 | 2.342399 |
| C | 1.432629 | 1.243520 | 3.081894 |
| C | 0.080241 | 1.721316 | 5.024302 |
| H | -2.049422 | 1.497736 | 4.769536 |
| H | 0.390862 | 0.658093 | 1.299633 |
| H | 2.411053 | 1.161449 | 2.603686 |
| H | -0.006681 | 2.026736 | 6.070662 |
| H | 2.238818 | 1.858413 | 4.988655 |
| O | -2.841979 | 0.134784 | -1.802847 |
| H | -1.924452 | 0.060311 | -1.412456 |
| C | 2.699028 | -3.333185 | -0.476706 |
| C | -2.346047 | -1.414069 | 2.607755 |
| C | -3.446848 | -1.490854 | 1.758605 |
| O | -3.342532 | -1.679384 | 0.482086 |
| Si | -3.238559 | -3.046930 | -0.600073 |
| C | -1.572026 | -3.095301 | -1.406871 |
| C | -4.609597 | -2.774027 | -1.832998 |
| C | -3.519728 | -4.531372 | 0.506215 |
| O | -4.650525 | -1.216888 | 2.240954 |
| C | -5.762770 | -1.171895 | 1.358130 |
| H | -1.412700 | -2.286559 | -2.136451 |
| H | -1.479761 | -4.058732 | -1.942079 |
| H | -0.749914 | -3.044689 | -0.675562 |
| H | -4.598302 | -3.576636 | -2.592466 |
| H | -4.441766 | -1.812689 | -2.348369 |
| H | -5.609902 | -2.758827 | -1.368178 |
| H | -4.507703 | -4.507003 | 1.000070 |
| H | -2.744674 | -4.608454 | 1.289260 |
| H | -3.460005 | -5.462026 | -0.087159 |
| H | -6.012756 | -2.186343 | 1.005364 |
| H | -5.562159 | -0.513774 | 0.497901 |
| H | -6.595083 | -0.773533 | 1.952898 |
| C | 0.019830 | 3.350831 | -1.098925 |
| C | -0.969463 | 3.888982 | -0.257609 |
| C | -2.236628 | 4.197704 | -0.736216 |
| C | -2.530617 | 3.924521 | -2.066527 |
| C | -1.589329 | 3.361222 | -2.920882 |
| C | -0.313585 | 3.091113 | -2.438008 |
| H | -0.750492 | 4.049740 | 0.801085 |
| H | -3.006914 | 4.619229 | -0.090067 |
| N | -3.874790 | 4.230729 | -2.576059 |
| H | -1.859578 | 3.146363 | -3.955142 |
| H | 0.431101 | 2.664529 | -3.109713 |
| C | 2.242307 | -4.049437 | -1.587977 |
| C | 1.268680 | -5.032345 | -1.443004 |
| C | 0.761933 | -5.289905 | -0.173973 |
| C | 1.225401 | -4.621537 | 0.955815 |
| C | 2.191527 | -3.637488 | 0.793691 |
| H | 2.606547 | -3.786598 | -2.583102 |
| H | 0.868890 | -5.566183 | -2.305602 |
| N | -0.359322 | -6.225812 | -0.025799 |
| H | 0.808310 | -4.857933 | 1.935029 |
| H | 2.539909 | -3.072129 | 1.661759 |
| O | -4.612404 | 4.876134 | -1.862066 |
| O | -4.164390 | 3.824249 | -3.680340 |
| O | -0.876959 | -6.653681 | -1.036706 |
| O | -0.724342 | -6.497676 | 1.099116 |
| C | 3.112153 | 3.621613 | 1.094590 |
| C | 3.802912 | 2.412519 | 0.797895 |
| C | 3.594272 | 4.469934 | 2.129210 |
| C | 4.695264 | 4.121250 | 2.871117 |
| H | 3.057301 | 5.400626 | 2.336274 |
| H | 5.053150 | 4.776059 | 3.670438 |
| C | 4.928442 | 2.069147 | 1.599944 |
| H | 5.448196 | 1.126592 | 1.419592 |
| C | 5.359685 | 2.898997 | 2.607437 |
| H | 6.223851 | 2.610289 | 3.212499 |
| C | 5.282884 | 0.097031 | -0.982788 |
| C | 5.802388 | -1.214661 | -1.190391 |
| C | 6.128951 | 1.208745 | -1.251302 |
| C | 7.426704 | 1.026873 | -1.665494 |
| H | 5.731840 | 2.219628 | -1.134492 |
| H | 8.056916 | 1.896562 | -1.871732 |
| C | 7.152471 | -1.369851 | -1.608171 |
| C | 7.951393 | -0.276474 | -1.836695 |
| H | 7.542324 | -2.381716 | -1.755460 |
| H | 8.986594 | -0.408821 | -2.163268 |
| C | -2.579224 | -1.492327 | 4.095858 |
| H | -1.696169 | -1.124038 | 4.643579 |
| H | -3.458978 | -0.909486 | 4.413982 |
| H | -2.747025 | -2.540414 | 4.408886 |
| C | -1.035659 | -1.941896 | 2.077757 |
| H | -1.048161 | -3.045705 | 1.996106 |
| H | -0.798859 | -1.529499 | 1.083068 |
| H | -0.210293 | -1.673316 | 2.756853 |
| Charge: | 0 |
| Multiplicity: | 1 |