| Title: | Mannich_R_initial_TS395_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490410 |
| 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_TS395_0 | |||
| C | 2.886743 | 2.921103 | 0.771483 |
| H | 3.576527 | 4.285574 | 2.267412 |
| C | 3.692777 | 3.294329 | 1.818216 |
| C | 4.047177 | 0.748699 | 0.630027 |
| C | 3.077113 | 1.630749 | 0.199789 |
| C | 3.093968 | -1.390255 | -0.209818 |
| C | 4.195272 | -0.561283 | -0.066964 |
| C | 4.423268 | -3.130090 | -1.206530 |
| C | 3.192657 | -2.697833 | -0.772635 |
| H | 4.520005 | -4.133078 | -1.633584 |
| O | 1.881113 | -1.002928 | 0.265844 |
| O | 2.221884 | 1.252369 | -0.796506 |
| P | 1.001989 | 0.238846 | -0.367080 |
| O | 0.286747 | -0.151738 | -1.624707 |
| O | 0.191756 | 0.773139 | 0.785086 |
| H | -1.449689 | -0.156769 | -1.087233 |
| H | -3.224760 | -5.361407 | 0.835885 |
| C | -3.073742 | -4.322444 | 0.529590 |
| C | -2.629859 | -1.673448 | -0.265283 |
| C | -2.127415 | -3.544968 | 1.181193 |
| C | -3.800297 | -3.792870 | -0.540377 |
| C | -3.560768 | -2.481436 | -0.932221 |
| C | -1.887890 | -2.212189 | 0.806626 |
| H | -1.535612 | -3.943958 | 2.008492 |
| H | -4.513975 | -4.411414 | -1.088920 |
| H | -4.089688 | -2.063005 | -1.793657 |
| N | -2.400479 | -0.342725 | -0.718949 |
| C | -3.397418 | 0.532218 | -0.963299 |
| H | -4.402901 | 0.102474 | -0.889713 |
| C | -3.232503 | 1.550363 | -2.027293 |
| C | -3.032579 | 3.523179 | -4.011866 |
| C | -4.375446 | 2.012912 | -2.695448 |
| C | -1.979165 | 2.064571 | -2.391878 |
| C | -1.886860 | 3.041654 | -3.378326 |
| C | -4.278706 | 2.994972 | -3.677975 |
| H | -5.354985 | 1.598673 | -2.440961 |
| H | -1.063601 | 1.690541 | -1.928852 |
| H | -0.904160 | 3.426489 | -3.659369 |
| H | -5.181124 | 3.348939 | -4.183698 |
| H | -2.950085 | 4.305207 | -4.771048 |
| O | -0.987135 | -1.544870 | 1.525367 |
| H | -0.740833 | -0.648661 | 1.185498 |
| C | 2.002294 | -3.587738 | -0.873267 |
| C | -3.777843 | 1.839831 | 0.669746 |
| C | -3.976655 | 0.749398 | 1.536641 |
| O | -5.099804 | 0.094845 | 1.463119 |
| Si | -5.890420 | -1.116373 | 2.435800 |
| C | -6.822510 | -2.105847 | 1.162027 |
| C | -7.017284 | -0.119952 | 3.549326 |
| C | -4.685394 | -2.150614 | 3.407599 |
| O | -3.105518 | 0.191644 | 2.337047 |
| C | -2.066278 | 0.865427 | 3.053164 |
| H | -7.465010 | -1.458691 | 0.539942 |
| H | -7.466473 | -2.859296 | 1.650199 |
| H | -6.115377 | -2.638859 | 0.502151 |
| H | -6.434994 | 0.522989 | 4.233212 |
| H | -7.641342 | -0.788190 | 4.169954 |
| H | -7.691925 | 0.527015 | 2.961895 |
| H | -5.235620 | -2.971782 | 3.903548 |
| H | -4.169209 | -1.563296 | 4.184782 |
| H | -3.922245 | -2.598335 | 2.749222 |
| H | -2.466827 | 1.784391 | 3.508509 |
| H | -1.202640 | 1.078721 | 2.409861 |
| H | -1.768978 | 0.155055 | 3.835374 |
| C | 1.809464 | 3.788865 | 0.230400 |
| C | 0.802581 | 4.281823 | 1.068210 |
| C | -0.260378 | 5.014387 | 0.549402 |
| C | -0.304132 | 5.252150 | -0.819467 |
| C | 0.710482 | 4.823491 | -1.670606 |
| C | 1.758902 | 4.085189 | -1.140086 |
| H | 0.829205 | 4.044932 | 2.134866 |
| H | -1.069467 | 5.374429 | 1.185126 |
| N | -1.470356 | 5.936910 | -1.391871 |
| H | 0.659521 | 5.058509 | -2.734078 |
| H | 2.543013 | 3.711983 | -1.801955 |
| C | 0.873527 | -3.205717 | -1.613241 |
| C | -0.203422 | -4.072412 | -1.757698 |
| C | -0.153629 | -5.316020 | -1.137039 |
| C | 0.939538 | -5.715386 | -0.376388 |
| C | 2.021119 | -4.847685 | -0.259491 |
| H | 0.826640 | -2.215075 | -2.071684 |
| H | -1.085830 | -3.788032 | -2.333112 |
| N | -1.292508 | -6.230185 | -1.277359 |
| H | 0.933534 | -6.691503 | 0.110323 |
| H | 2.891682 | -5.146136 | 0.331177 |
| O | -2.427857 | 6.118202 | -0.667943 |
| O | -1.414940 | 6.268141 | -2.556315 |
| O | -2.085170 | -6.013776 | -2.168200 |
| O | -1.377047 | -7.149347 | -0.488399 |
| C | 4.671029 | 2.409629 | 2.347060 |
| C | 4.841912 | 1.117256 | 1.768703 |
| C | 5.465476 | 2.785437 | 3.464807 |
| C | 6.371715 | 1.911530 | 4.012900 |
| H | 5.332995 | 3.785583 | 3.888908 |
| H | 6.973988 | 2.209875 | 4.875526 |
| C | 5.769098 | 0.226825 | 2.378396 |
| H | 5.881600 | -0.782464 | 1.978278 |
| C | 6.512299 | 0.613207 | 3.468175 |
| H | 7.214640 | -0.092039 | 3.921370 |
| C | 5.451584 | -0.979736 | -0.621262 |
| C | 5.565493 | -2.288514 | -1.171140 |
| C | 6.591821 | -0.129284 | -0.673226 |
| C | 7.781353 | -0.569399 | -1.202720 |
| H | 6.514667 | 0.892509 | -0.296314 |
| H | 8.641087 | 0.105824 | -1.236501 |
| C | 6.812181 | -2.720117 | -1.701401 |
| C | 7.901266 | -1.884115 | -1.712943 |
| H | 6.884353 | -3.731816 | -2.112353 |
| H | 8.854391 | -2.224177 | -2.127357 |
| C | -2.532165 | 2.693050 | 0.735463 |
| H | -2.479923 | 3.285924 | 1.665758 |
| H | -1.601207 | 2.110681 | 0.633645 |
| H | -2.562465 | 3.420344 | -0.090195 |
| C | -5.044467 | 2.590941 | 0.301389 |
| H | -5.858228 | 1.920075 | -0.015992 |
| H | -5.410873 | 3.171637 | 1.168732 |
| H | -4.841423 | 3.308677 | -0.508008 |
| Charge: | 0 |
| Multiplicity: | 1 |