| Title: | Mannich_R_initial_TS79_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490280 |
| 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_TS79_0 | |||
| C | 3.064344 | 2.708822 | 0.408526 |
| H | 4.187964 | 4.167498 | 1.494493 |
| C | 4.164975 | 3.144053 | 1.107607 |
| C | 4.125946 | 0.504573 | 0.113310 |
| C | 3.075612 | 1.378327 | -0.095352 |
| C | 2.879096 | -1.620501 | -0.036934 |
| C | 3.994614 | -0.887585 | -0.401811 |
| C | 3.601124 | -3.533731 | -1.299482 |
| C | 2.657879 | -2.956226 | -0.481653 |
| H | 3.464725 | -4.565453 | -1.638172 |
| O | 1.933594 | -1.050286 | 0.764472 |
| O | 1.968292 | 0.933688 | -0.760074 |
| P | 0.891150 | 0.058981 | 0.127287 |
| O | -0.060034 | -0.583611 | -0.844969 |
| O | 0.344011 | 0.853672 | 1.271275 |
| H | -1.363870 | 0.867990 | 1.069655 |
| H | -3.963507 | 5.087450 | -2.095639 |
| C | -3.641575 | 4.242389 | -1.482539 |
| C | -2.774360 | 2.075182 | 0.071144 |
| C | -2.764396 | 3.304812 | -2.010593 |
| C | -4.076584 | 4.124919 | -0.160647 |
| C | -3.630870 | 3.050521 | 0.599757 |
| C | -2.301955 | 2.215448 | -1.252717 |
| H | -2.397492 | 3.392496 | -3.036280 |
| H | -4.728889 | 4.880432 | 0.282384 |
| H | -3.936911 | 2.961978 | 1.646020 |
| N | -2.385113 | 0.973328 | 0.882841 |
| C | -3.277068 | 0.262932 | 1.594326 |
| H | -4.278209 | 0.704809 | 1.644721 |
| C | -2.852600 | -0.438778 | 2.828389 |
| C | -2.155817 | -1.753310 | 5.206189 |
| C | -3.759530 | -0.517053 | 3.894953 |
| C | -1.585302 | -1.020275 | 2.972238 |
| C | -1.243770 | -1.671912 | 4.153498 |
| C | -3.414823 | -1.167990 | 5.076766 |
| H | -4.748297 | -0.059093 | 3.798905 |
| H | -0.849479 | -0.947721 | 2.171813 |
| H | -0.247516 | -2.111791 | 4.252873 |
| H | -4.132946 | -1.217002 | 5.899796 |
| H | -1.882306 | -2.267191 | 6.132001 |
| O | -1.467856 | 1.381245 | -1.869087 |
| H | -1.107508 | 0.613533 | -1.343980 |
| C | 1.413636 | -3.672053 | -0.101855 |
| C | -4.079346 | -1.422594 | 0.533028 |
| C | -4.440772 | -0.619552 | -0.552264 |
| O | -3.670700 | -0.414510 | -1.570236 |
| Si | -3.359694 | -1.211188 | -3.089744 |
| C | -1.775634 | -2.177801 | -3.000058 |
| C | -3.294207 | 0.185308 | -4.319384 |
| C | -4.845200 | -2.334352 | -3.313839 |
| O | -5.564031 | 0.072105 | -0.484261 |
| C | -5.852034 | 1.042494 | -1.483818 |
| H | -1.432595 | -2.408852 | -4.025608 |
| H | -1.918229 | -3.129615 | -2.461951 |
| H | -0.982051 | -1.614073 | -2.477365 |
| H | -3.141775 | -0.202201 | -5.342747 |
| H | -2.449507 | 0.846942 | -4.061874 |
| H | -4.220454 | 0.785279 | -4.312017 |
| H | -4.758302 | -2.898814 | -4.259898 |
| H | -5.797415 | -1.775794 | -3.345312 |
| H | -4.906826 | -3.073807 | -2.494521 |
| H | -6.062695 | 0.551859 | -2.448232 |
| H | -5.016180 | 1.750502 | -1.596171 |
| H | -6.749688 | 1.567356 | -1.132524 |
| C | 1.871187 | 3.575622 | 0.220740 |
| C | 1.246587 | 4.142175 | 1.339264 |
| C | 0.150065 | 4.984447 | 1.194384 |
| C | -0.309509 | 5.265256 | -0.087597 |
| C | 0.274685 | 4.700608 | -1.217523 |
| C | 1.356637 | 3.843851 | -1.055277 |
| H | 1.612968 | 3.895804 | 2.338697 |
| H | -0.350236 | 5.426116 | 2.056705 |
| N | -1.429838 | 6.199385 | -0.253221 |
| H | -0.120714 | 4.939115 | -2.204874 |
| H | 1.814277 | 3.381403 | -1.932178 |
| C | 0.652459 | -4.314476 | -1.086962 |
| C | -0.534579 | -4.962988 | -0.765254 |
| C | -0.958299 | -4.960598 | 0.558080 |
| C | -0.215415 | -4.352213 | 1.565904 |
| C | 0.967769 | -3.709337 | 1.229010 |
| H | 0.975599 | -4.270437 | -2.130101 |
| H | -1.146314 | -5.445612 | -1.528169 |
| N | -2.252867 | -5.566856 | 0.893379 |
| H | -0.581645 | -4.372220 | 2.593129 |
| H | 1.551542 | -3.214707 | 2.007221 |
| O | -2.032186 | 6.543237 | 0.741245 |
| O | -1.683830 | 6.580222 | -1.376774 |
| O | -2.913430 | -6.025782 | -0.015543 |
| O | -2.597467 | -5.555410 | 2.055762 |
| C | 5.270176 | 2.290316 | 1.364568 |
| C | 5.247034 | 0.946239 | 0.890266 |
| C | 6.384258 | 2.743617 | 2.123256 |
| C | 7.421746 | 1.897715 | 2.428579 |
| H | 6.394148 | 3.781494 | 2.470110 |
| H | 8.271428 | 2.256244 | 3.016260 |
| C | 6.323154 | 0.087252 | 1.250055 |
| H | 6.301511 | -0.957614 | 0.933914 |
| C | 7.380717 | 0.550804 | 1.995494 |
| H | 8.194966 | -0.129288 | 2.261310 |
| C | 4.939047 | -1.473259 | -1.307064 |
| C | 4.747270 | -2.819221 | -1.734539 |
| C | 6.048094 | -0.752012 | -1.831736 |
| C | 6.936103 | -1.348360 | -2.694398 |
| H | 6.187103 | 0.292912 | -1.546891 |
| H | 7.778983 | -0.772666 | -3.087089 |
| C | 5.691064 | -3.413194 | -2.617433 |
| C | 6.765973 | -2.698535 | -3.084912 |
| H | 5.538016 | -4.451658 | -2.927049 |
| H | 7.483073 | -3.163398 | -3.767186 |
| C | -5.194208 | -1.923827 | 1.423231 |
| H | -5.789588 | -2.693282 | 0.897185 |
| H | -4.781046 | -2.392017 | 2.330282 |
| H | -5.886157 | -1.120311 | 1.724609 |
| C | -2.903191 | -2.342786 | 0.331443 |
| H | -3.152221 | -3.170768 | -0.360087 |
| H | -2.016801 | -1.815024 | -0.064511 |
| H | -2.628019 | -2.799983 | 1.294806 |
| Charge: | 0 |
| Multiplicity: | 1 |