| Title: | Mannich_R_initial_TS179_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490330 |
| 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_TS179_0 | |||
| C | 3.173655 | 2.225193 | 1.063361 |
| H | 4.586809 | 3.653235 | 1.793390 |
| C | 4.405434 | 2.603885 | 1.540967 |
| C | 3.988975 | -0.080864 | 0.783208 |
| C | 2.968295 | 0.853615 | 0.730970 |
| C | 2.652557 | -2.155837 | 0.531175 |
| C | 3.762650 | -1.418219 | 0.164920 |
| C | 3.132882 | -3.869082 | -1.082923 |
| C | 2.285271 | -3.369495 | -0.122018 |
| H | 2.890186 | -4.812884 | -1.580710 |
| O | 1.854693 | -1.696539 | 1.537195 |
| O | 1.734851 | 0.482542 | 0.287528 |
| P | 0.786101 | -0.478563 | 1.255826 |
| O | -0.289790 | -0.952268 | 0.287598 |
| O | 0.431799 | 0.151276 | 2.547257 |
| H | -1.135955 | 0.481625 | -0.353542 |
| H | 1.441591 | 2.372843 | -5.228880 |
| C | 0.849371 | 2.158843 | -4.334747 |
| C | -0.662467 | 1.581180 | -2.050762 |
| C | 0.804979 | 0.864323 | -3.831186 |
| C | 0.152343 | 3.181027 | -3.688900 |
| C | -0.588377 | 2.884621 | -2.551199 |
| C | 0.059205 | 0.545434 | -2.688834 |
| H | 1.352551 | 0.048827 | -4.309846 |
| H | 0.190625 | 4.208259 | -4.060395 |
| H | -1.128455 | 3.682716 | -2.037918 |
| N | -1.450700 | 1.288470 | -0.912003 |
| C | -2.561915 | 1.932212 | -0.534896 |
| H | -2.749276 | 2.885141 | -1.035097 |
| C | -2.996411 | 1.886486 | 0.878761 |
| C | -3.713336 | 1.978323 | 3.587298 |
| C | -3.736038 | 2.966943 | 1.384673 |
| C | -2.630486 | 0.847808 | 1.745294 |
| C | -2.977740 | 0.902000 | 3.092437 |
| C | -4.096781 | 3.010094 | 2.728266 |
| H | -3.993318 | 3.800953 | 0.727290 |
| H | -2.039890 | 0.000342 | 1.393592 |
| H | -2.642433 | 0.103267 | 3.758228 |
| H | -4.661461 | 3.864733 | 3.110637 |
| H | -3.977374 | 2.021628 | 4.647818 |
| O | 0.038860 | -0.739696 | -2.303087 |
| H | -0.059316 | -0.866554 | -1.320797 |
| C | 0.958756 | -3.986067 | 0.131197 |
| C | -4.265701 | 1.195036 | -1.670021 |
| C | -4.014549 | -0.111911 | -1.245931 |
| O | -4.471521 | -0.642788 | -0.151082 |
| Si | -5.913407 | -1.241484 | 0.590307 |
| C | -5.354956 | -2.799334 | 1.441814 |
| C | -7.113337 | -1.555487 | -0.809324 |
| C | -6.529565 | 0.031602 | 1.810171 |
| O | -3.112586 | -0.799073 | -1.902906 |
| C | -2.684203 | -2.077123 | -1.434048 |
| H | -5.125146 | -3.602262 | 0.720255 |
| H | -6.138988 | -3.180308 | 2.120146 |
| H | -4.452749 | -2.609999 | 2.050179 |
| H | -6.694630 | -2.269242 | -1.540804 |
| H | -7.370306 | -0.622829 | -1.341640 |
| H | -8.052127 | -1.989361 | -0.419988 |
| H | -5.684901 | 0.486583 | 2.357145 |
| H | -7.187683 | -0.456837 | 2.551889 |
| H | -7.106921 | 0.840053 | 1.331663 |
| H | -3.535604 | -2.772853 | -1.355871 |
| H | -2.164753 | -1.982600 | -0.468344 |
| H | -1.970916 | -2.421771 | -2.191153 |
| C | 2.099382 | 3.217337 | 0.789308 |
| C | 0.821612 | 3.091138 | 1.354807 |
| C | -0.189756 | 3.976483 | 1.005067 |
| C | 0.090739 | 5.000491 | 0.105510 |
| C | 1.360898 | 5.186155 | -0.428659 |
| C | 2.359372 | 4.280852 | -0.086467 |
| H | 0.610134 | 2.277431 | 2.055306 |
| H | -1.191508 | 3.871017 | 1.423653 |
| N | -0.995625 | 5.875260 | -0.339406 |
| H | 1.544897 | 6.003483 | -1.127274 |
| H | 3.350935 | 4.376638 | -0.536859 |
| C | 0.162367 | -4.333672 | -0.970471 |
| C | -1.130916 | -4.809008 | -0.799253 |
| C | -1.630709 | -4.926173 | 0.493121 |
| C | -0.852682 | -4.635037 | 1.610469 |
| C | 0.441788 | -4.167513 | 1.423058 |
| H | 0.544675 | -4.172323 | -1.981526 |
| H | -1.765621 | -5.052218 | -1.652055 |
| N | -3.030602 | -5.316526 | 0.680219 |
| H | -1.273041 | -4.756043 | 2.609496 |
| H | 1.049007 | -3.909382 | 2.291383 |
| O | -2.134057 | 5.447980 | -0.249326 |
| O | -0.707579 | 6.959541 | -0.791895 |
| O | -3.746530 | -5.335540 | -0.304852 |
| O | -3.407017 | -5.571034 | 1.802127 |
| C | 5.441006 | 1.656542 | 1.757755 |
| C | 5.234558 | 0.297612 | 1.383665 |
| C | 6.679195 | 2.038044 | 2.343392 |
| C | 7.666771 | 1.111459 | 2.571236 |
| H | 6.827415 | 3.086461 | 2.619928 |
| H | 8.613010 | 1.414952 | 3.027726 |
| C | 6.270101 | -0.640879 | 1.649098 |
| H | 6.111935 | -1.692091 | 1.397303 |
| C | 7.452117 | -0.244996 | 2.227655 |
| H | 8.231063 | -0.985392 | 2.430548 |
| C | 4.595109 | -1.904759 | -0.900198 |
| C | 4.299083 | -3.170478 | -1.484887 |
| C | 5.687829 | -1.164314 | -1.433585 |
| C | 6.471210 | -1.678883 | -2.438796 |
| H | 5.901757 | -0.167962 | -1.044567 |
| H | 7.303166 | -1.087160 | -2.830998 |
| C | 5.137396 | -3.684304 | -2.512565 |
| C | 6.207505 | -2.961105 | -2.976620 |
| H | 4.902963 | -4.664868 | -2.938220 |
| H | 6.843636 | -3.362310 | -3.770450 |
| C | -3.860043 | 1.576196 | -3.076607 |
| H | -4.656788 | 1.299438 | -3.793357 |
| H | -3.716817 | 2.667608 | -3.155997 |
| H | -2.930200 | 1.084573 | -3.394896 |
| C | -5.459879 | 1.934396 | -1.126554 |
| H | -6.379001 | 1.668880 | -1.683402 |
| H | -5.628802 | 1.741947 | -0.058151 |
| H | -5.318084 | 3.022638 | -1.248280 |
| Charge: | 0 |
| Multiplicity: | 1 |