| Title: | Mannich_R_second_TS99 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490497 |
| 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_second_TS99 | |||
| C | -0.564150 | -3.773246 | -0.155550 |
| H | -1.230850 | -5.257091 | -1.546970 |
| C | -0.389448 | -4.647318 | -1.205434 |
| C | 1.821897 | -3.164668 | -0.299472 |
| C | 0.578684 | -3.043688 | 0.289476 |
| C | 2.862532 | -1.010112 | 0.377264 |
| C | 2.964105 | -2.386592 | 0.255564 |
| C | 5.167178 | -0.835021 | 1.062524 |
| C | 3.982994 | -0.206187 | 0.752450 |
| H | 6.034223 | -0.233711 | 1.352649 |
| O | 1.687358 | -0.388947 | 0.067634 |
| O | 0.444488 | -2.185371 | 1.340812 |
| P | 0.345138 | -0.571598 | 1.038183 |
| O | 0.504422 | 0.138184 | 2.333515 |
| O | -0.817569 | -0.307932 | 0.108660 |
| H | -1.432657 | 0.566210 | -1.227151 |
| H | -7.016731 | -0.917282 | -2.336094 |
| C | -5.990239 | -0.549665 | -2.251350 |
| C | -3.387821 | 0.423815 | -1.984978 |
| C | -5.343013 | -0.614613 | -1.023444 |
| C | -5.329517 | -0.036927 | -3.370139 |
| C | -4.031894 | 0.440664 | -3.227124 |
| C | -4.026839 | -0.157126 | -0.870504 |
| H | -5.850439 | -1.022496 | -0.146109 |
| H | -5.818647 | -0.013015 | -4.347198 |
| H | -3.495945 | 0.839232 | -4.093767 |
| N | -2.119973 | 1.044063 | -1.836986 |
| C | -1.851275 | 2.266486 | -2.309919 |
| H | -2.579579 | 2.639701 | -3.036414 |
| C | -0.452157 | 2.678648 | -2.562417 |
| C | 2.165477 | 3.533360 | -3.075916 |
| C | -0.188053 | 3.577174 | -3.607208 |
| C | 0.613269 | 2.193197 | -1.794558 |
| C | 1.912431 | 2.618452 | -2.054066 |
| C | 1.112215 | 4.006960 | -3.860380 |
| H | -1.009658 | 3.938440 | -4.233032 |
| H | 0.440295 | 1.481422 | -0.986002 |
| H | 2.730569 | 2.223432 | -1.448974 |
| H | 1.304675 | 4.707554 | -4.677575 |
| H | 3.188474 | 3.868662 | -3.269107 |
| O | -3.475585 | -0.232515 | 0.345813 |
| H | -2.481630 | -0.208210 | 0.346299 |
| C | 3.912553 | 1.278469 | 0.754651 |
| C | -2.628192 | 3.788826 | -1.012289 |
| C | -1.733222 | 3.521383 | 0.040827 |
| O | -1.988367 | 2.534704 | 0.845533 |
| Si | -2.100923 | 2.592478 | 2.597136 |
| C | -2.623501 | 0.905171 | 3.156386 |
| C | -3.431863 | 3.890446 | 2.865045 |
| C | -0.465437 | 3.126861 | 3.311469 |
| O | -0.558433 | 4.061562 | 0.291231 |
| C | -0.020017 | 5.251309 | -0.268158 |
| H | -3.477174 | 0.520053 | 2.575735 |
| H | -2.908162 | 0.953803 | 4.223700 |
| H | -1.772083 | 0.211005 | 3.058258 |
| H | -3.601629 | 4.055152 | 3.944514 |
| H | -4.390136 | 3.574229 | 2.416770 |
| H | -3.147608 | 4.863103 | 2.423129 |
| H | -0.524324 | 3.118902 | 4.415338 |
| H | -0.173230 | 4.138929 | 2.986160 |
| H | 0.300330 | 2.393554 | 3.008442 |
| H | 0.316339 | 5.076843 | -1.301178 |
| H | 0.847767 | 5.500769 | 0.357332 |
| H | -0.750977 | 6.072404 | -0.224129 |
| C | -1.902688 | -3.579379 | 0.459779 |
| C | -3.043384 | -3.590550 | -0.357038 |
| C | -4.313989 | -3.422911 | 0.177358 |
| C | -4.439060 | -3.212389 | 1.544584 |
| C | -3.333082 | -3.204478 | 2.387793 |
| C | -2.070450 | -3.395794 | 1.842738 |
| H | -2.936801 | -3.700355 | -1.438976 |
| H | -5.199135 | -3.425460 | -0.457848 |
| N | -5.769837 | -2.964248 | 2.110720 |
| H | -3.469809 | -3.044678 | 3.457739 |
| H | -1.201698 | -3.391317 | 2.500742 |
| C | 2.904415 | 1.967648 | 1.444398 |
| C | 2.855628 | 3.356534 | 1.420685 |
| C | 3.824661 | 4.056027 | 0.707172 |
| C | 4.852042 | 3.403525 | 0.032170 |
| C | 4.886194 | 2.013867 | 0.059080 |
| H | 2.149492 | 1.407398 | 2.003917 |
| H | 2.073292 | 3.893632 | 1.957225 |
| N | 3.768005 | 5.522724 | 0.660701 |
| H | 5.597165 | 3.983828 | -0.513127 |
| H | 5.669577 | 1.485207 | -0.490710 |
| O | -6.696195 | -2.824625 | 1.335685 |
| O | -5.871040 | -2.907962 | 3.316043 |
| O | 2.843388 | 6.072891 | 1.228183 |
| O | 4.640702 | 6.104878 | 0.056929 |
| C | 0.850424 | -4.777565 | -1.881141 |
| C | 1.967418 | -4.005911 | -1.451800 |
| C | 0.986535 | -5.642969 | -3.001722 |
| C | 2.169888 | -5.719087 | -3.693357 |
| H | 0.123215 | -6.240260 | -3.310842 |
| H | 2.262952 | -6.383511 | -4.556893 |
| C | 3.170842 | -4.086491 | -2.206829 |
| H | 4.024539 | -3.469404 | -1.920390 |
| C | 3.268187 | -4.919282 | -3.295847 |
| H | 4.202097 | -4.960739 | -3.863507 |
| C | 4.170316 | -3.038348 | 0.678493 |
| C | 5.285874 | -2.247148 | 1.071804 |
| C | 4.291870 | -4.454584 | 0.754007 |
| C | 5.464132 | -5.043119 | 1.163504 |
| H | 3.434770 | -5.079326 | 0.495165 |
| H | 5.530539 | -6.133203 | 1.221206 |
| C | 6.490239 | -2.883690 | 1.480189 |
| C | 6.583002 | -4.252592 | 1.520866 |
| H | 7.340479 | -2.259880 | 1.772644 |
| H | 7.511097 | -4.734014 | 1.841211 |
| C | -2.590081 | 5.034925 | -1.873463 |
| H | -3.231196 | 4.870988 | -2.758239 |
| H | -3.016639 | 5.903547 | -1.338414 |
| H | -1.596287 | 5.312004 | -2.244149 |
| C | -4.048078 | 3.298545 | -0.788239 |
| H | -4.552669 | 3.098381 | -1.748766 |
| H | -4.082491 | 2.382595 | -0.185178 |
| H | -4.636765 | 4.077460 | -0.266402 |
| Charge: | 0 |
| Multiplicity: | 1 |