| Title: | Mannich_S_initial_TS108_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489975 |
| 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_TS108_0 | |||
| C | 2.500305 | -2.954699 | -0.780893 |
| H | 3.630105 | -4.686028 | -1.321474 |
| C | 3.663810 | -3.618937 | -1.081023 |
| C | 3.774257 | -0.879861 | -0.391003 |
| C | 2.574930 | -1.567711 | -0.454455 |
| C | 2.932953 | 1.462524 | -0.397573 |
| C | 3.790094 | 0.515523 | 0.137465 |
| C | 3.773309 | 3.182768 | 1.046875 |
| C | 2.874428 | 2.812454 | 0.070811 |
| H | 3.801947 | 4.219428 | 1.394342 |
| O | 2.124167 | 1.106249 | -1.429508 |
| O | 1.413055 | -0.926028 | -0.142224 |
| P | 0.786721 | 0.173255 | -1.217413 |
| O | -0.256134 | 0.901963 | -0.381243 |
| O | 0.425936 | -0.401075 | -2.532288 |
| H | -1.756918 | -0.202585 | -0.429189 |
| H | -4.313829 | 0.420127 | -5.642804 |
| C | -3.953119 | 0.179492 | -4.638921 |
| C | -3.028614 | -0.408745 | -2.067601 |
| C | -3.237762 | 1.129914 | -3.917715 |
| C | -4.193333 | -1.079138 | -4.087644 |
| C | -3.721742 | -1.369126 | -2.810551 |
| C | -2.762331 | 0.856892 | -2.632379 |
| H | -3.031835 | 2.121057 | -4.328924 |
| H | -4.734863 | -1.842252 | -4.652356 |
| H | -3.895804 | -2.361140 | -2.382878 |
| N | -2.608766 | -0.685805 | -0.743068 |
| C | -3.292453 | -1.431289 | 0.137097 |
| H | -4.125096 | -2.000034 | -0.285033 |
| C | -2.559675 | -2.128481 | 1.220748 |
| C | -1.209238 | -3.535787 | 3.234081 |
| C | -3.180404 | -3.196482 | 1.883217 |
| C | -1.251324 | -1.773321 | 1.578064 |
| C | -0.583206 | -2.476857 | 2.576345 |
| C | -2.510922 | -3.896849 | 2.882696 |
| H | -4.183687 | -3.510807 | 1.584184 |
| H | -0.727081 | -0.956336 | 1.079012 |
| H | 0.445135 | -2.199027 | 2.822913 |
| H | -3.001767 | -4.742860 | 3.370602 |
| H | -0.675656 | -4.094750 | 4.008407 |
| O | -2.146593 | 1.848162 | -1.961611 |
| H | -1.423137 | 1.531692 | -1.354409 |
| C | 1.820619 | 3.755516 | -0.396015 |
| C | -4.761083 | -0.176099 | 1.071696 |
| C | -3.867872 | 0.199912 | 2.081180 |
| O | -2.881842 | 1.009737 | 1.866514 |
| Si | -2.393950 | 2.651394 | 2.187477 |
| C | -0.563406 | 2.497061 | 2.457392 |
| C | -3.330984 | 3.154658 | 3.733243 |
| C | -2.909030 | 3.689237 | 0.736235 |
| O | -3.948023 | -0.412100 | 3.244966 |
| C | -2.897660 | -0.382925 | 4.200817 |
| H | -0.338221 | 1.785709 | 3.271704 |
| H | -0.127563 | 3.473276 | 2.729801 |
| H | -0.084020 | 2.132931 | 1.530347 |
| H | -2.990943 | 2.609012 | 4.630007 |
| H | -4.417929 | 2.992206 | 3.617465 |
| H | -3.181013 | 4.233103 | 3.923590 |
| H | -2.502473 | 3.301169 | -0.213577 |
| H | -4.008983 | 3.720656 | 0.645289 |
| H | -2.559334 | 4.729780 | 0.863936 |
| H | -3.211293 | 0.247775 | 5.047591 |
| H | -1.965236 | -0.003744 | 3.761131 |
| H | -2.748096 | -1.419126 | 4.538069 |
| C | 1.177995 | -3.639752 | -0.747129 |
| C | 0.163863 | -3.259323 | -1.637212 |
| C | -1.105342 | -3.809783 | -1.534723 |
| C | -1.349781 | -4.760167 | -0.548293 |
| C | -0.347035 | -5.207068 | 0.305675 |
| C | 0.918610 | -4.637190 | 0.200762 |
| H | 0.350875 | -2.481216 | -2.380869 |
| H | -1.902663 | -3.487924 | -2.204724 |
| N | -2.714303 | -5.259880 | -0.366075 |
| H | -0.574242 | -5.959586 | 1.061179 |
| H | 1.707551 | -4.941705 | 0.894145 |
| C | 1.261860 | 4.651449 | 0.531378 |
| C | 0.209060 | 5.488611 | 0.190778 |
| C | -0.299838 | 5.426867 | -1.101500 |
| C | 0.250909 | 4.585237 | -2.060518 |
| C | 1.313722 | 3.761292 | -1.706538 |
| H | 1.630835 | 4.664614 | 1.559176 |
| H | -0.235633 | 6.169525 | 0.917463 |
| N | -1.453744 | 6.265366 | -1.451721 |
| H | -0.165859 | 4.566381 | -3.067754 |
| H | 1.736557 | 3.096915 | -2.458403 |
| O | -2.884326 | -6.200623 | 0.377594 |
| O | -3.612029 | -4.680001 | -0.949192 |
| O | -1.791138 | 6.305989 | -2.612854 |
| O | -2.003053 | 6.867965 | -0.550178 |
| C | 4.908770 | -2.937286 | -1.146339 |
| C | 4.968047 | -1.550510 | -0.823974 |
| C | 6.092689 | -3.611483 | -1.552889 |
| C | 7.284701 | -2.939112 | -1.664926 |
| H | 6.033017 | -4.678346 | -1.789137 |
| H | 8.187684 | -3.466245 | -1.985172 |
| C | 6.212867 | -0.878159 | -0.975247 |
| C | 7.338056 | -1.553048 | -1.384304 |
| H | 6.267866 | 0.193997 | -0.775538 |
| H | 8.281134 | -1.011858 | -1.501640 |
| C | 4.631093 | 0.890462 | 1.239073 |
| C | 4.653743 | 2.252835 | 1.654045 |
| C | 5.431056 | -0.040796 | 1.959885 |
| C | 6.243805 | 0.369519 | 2.989422 |
| H | 5.392128 | -1.098475 | 1.694333 |
| H | 6.846211 | -0.367068 | 3.528614 |
| C | 5.520367 | 2.651524 | 2.709588 |
| C | 6.305677 | 1.733938 | 3.361488 |
| H | 5.538559 | 3.705852 | 3.002625 |
| H | 6.964975 | 2.049123 | 4.174979 |
| C | -5.911829 | -1.083778 | 1.432226 |
| H | -6.277641 | -1.612234 | 0.534383 |
| H | -5.638292 | -1.827782 | 2.194196 |
| H | -6.760829 | -0.497285 | 1.830764 |
| C | -5.036004 | 0.824488 | -0.024506 |
| H | -5.776440 | 1.571861 | 0.319825 |
| H | -4.129594 | 1.362659 | -0.336549 |
| H | -5.459873 | 0.326430 | -0.911357 |
| Charge: | 0 |
| Multiplicity: | 1 |