| Title: | Mannich_S_initial_TS346_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490070 |
| 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_TS346_0 | |||
| C | 1.238215 | -3.366382 | 0.055340 |
| H | 1.215179 | -5.113444 | -1.179061 |
| C | 1.783079 | -4.232936 | -0.863745 |
| C | 3.274554 | -1.977689 | -0.062228 |
| C | 2.027228 | -2.251566 | 0.466366 |
| C | 3.347127 | 0.474304 | 0.306172 |
| C | 3.991791 | -0.749111 | 0.382778 |
| C | 5.328707 | 1.669537 | 0.972909 |
| C | 4.010589 | 1.703156 | 0.590452 |
| H | 5.855430 | 2.605905 | 1.181092 |
| O | 2.049410 | 0.542404 | -0.109043 |
| O | 1.507854 | -1.396042 | 1.394600 |
| P | 0.819631 | -0.002783 | 0.851226 |
| O | 0.558925 | 0.863529 | 2.030518 |
| O | -0.294144 | -0.337772 | -0.115964 |
| H | -1.998820 | -0.661136 | -0.197012 |
| H | -3.563141 | -2.465312 | -5.550189 |
| C | -3.437755 | -2.135047 | -4.515272 |
| C | -3.100969 | -1.253524 | -1.876501 |
| C | -2.290086 | -1.446558 | -4.145899 |
| C | -4.414368 | -2.421083 | -3.558825 |
| C | -4.231871 | -1.990954 | -2.250705 |
| C | -2.088383 | -1.002014 | -2.829692 |
| H | -1.500973 | -1.226676 | -4.869385 |
| H | -5.308458 | -2.990562 | -3.824484 |
| H | -4.972093 | -2.252481 | -1.490423 |
| N | -2.963897 | -0.780033 | -0.548797 |
| C | -3.976359 | -0.413442 | 0.237509 |
| H | -4.972787 | -0.686053 | -0.114318 |
| C | -3.813857 | -0.361697 | 1.700092 |
| C | -3.551518 | -0.354795 | 4.487322 |
| C | -4.913172 | -0.663298 | 2.515595 |
| C | -2.587074 | -0.050831 | 2.298041 |
| C | -2.455126 | -0.043392 | 3.681379 |
| C | -4.778708 | -0.668392 | 3.901488 |
| H | -5.869746 | -0.936963 | 2.061938 |
| H | -1.712744 | 0.188927 | 1.694442 |
| H | -1.480893 | 0.203758 | 4.111519 |
| H | -5.635753 | -0.932234 | 4.526319 |
| H | -3.449778 | -0.360092 | 5.576425 |
| O | -0.966080 | -0.316385 | -2.589664 |
| H | -0.663857 | -0.301544 | -1.636899 |
| C | 3.261775 | 2.983532 | 0.454393 |
| C | -4.628795 | 1.665541 | -0.277672 |
| C | -3.362408 | 2.183997 | -0.024397 |
| O | -2.370032 | 2.058091 | -0.859682 |
| Si | -1.632919 | 3.046810 | -2.083950 |
| C | -2.160313 | 4.809609 | -1.722430 |
| C | -2.290570 | 2.535214 | -3.754172 |
| C | 0.193742 | 2.768084 | -1.901858 |
| O | -3.115434 | 2.702640 | 1.161874 |
| C | -1.801876 | 3.119225 | 1.526051 |
| H | -1.701693 | 5.241967 | -0.816739 |
| H | -3.258584 | 4.883322 | -1.619367 |
| H | -1.870201 | 5.455657 | -2.571488 |
| H | -1.724737 | 3.073464 | -4.537358 |
| H | -3.357389 | 2.786995 | -3.878559 |
| H | -2.153793 | 1.455068 | -3.922630 |
| H | 0.475998 | 1.754818 | -2.229425 |
| H | 0.752126 | 3.498352 | -2.515117 |
| H | 0.516176 | 2.887187 | -0.854057 |
| H | -1.052624 | 2.329467 | 1.363956 |
| H | -1.860409 | 3.341751 | 2.599680 |
| H | -1.528437 | 4.035303 | 0.978790 |
| C | -0.162121 | -3.524800 | 0.527263 |
| C | -1.163723 | -3.814282 | -0.410948 |
| C | -2.497320 | -3.902889 | -0.032097 |
| C | -2.825629 | -3.698514 | 1.302076 |
| C | -1.855778 | -3.444378 | 2.267407 |
| C | -0.526790 | -3.354058 | 1.872916 |
| H | -0.903291 | -3.923095 | -1.466962 |
| H | -3.278959 | -4.093898 | -0.767537 |
| N | -4.235722 | -3.698844 | 1.694814 |
| H | -2.153003 | -3.290070 | 3.305674 |
| H | 0.237022 | -3.124833 | 2.616897 |
| C | 3.539445 | 3.865562 | -0.596826 |
| C | 2.795225 | 5.030175 | -0.763964 |
| C | 1.770464 | 5.298646 | 0.137049 |
| C | 1.500019 | 4.461331 | 1.215263 |
| C | 2.250959 | 3.303405 | 1.371010 |
| H | 4.328202 | 3.618933 | -1.312561 |
| H | 2.981582 | 5.714109 | -1.592838 |
| N | 0.915364 | 6.472228 | -0.082683 |
| H | 0.701744 | 4.715331 | 1.913242 |
| H | 2.013066 | 2.611028 | 2.180554 |
| O | -4.502078 | -3.882829 | 2.860152 |
| O | -5.062659 | -3.493576 | 0.823947 |
| O | -0.087396 | 6.571466 | 0.597827 |
| O | 1.245282 | 7.262761 | -0.937801 |
| C | 3.054214 | -4.001382 | -1.449294 |
| C | 3.796355 | -2.841111 | -1.083659 |
| C | 3.573575 | -4.883514 | -2.436675 |
| C | 4.762728 | -4.614237 | -3.067183 |
| H | 2.997892 | -5.777513 | -2.695319 |
| H | 5.150918 | -5.296078 | -3.828863 |
| C | 5.007603 | -2.573743 | -1.781397 |
| C | 5.476959 | -3.436141 | -2.743131 |
| H | 5.567099 | -1.664796 | -1.553966 |
| H | 6.408944 | -3.205893 | -3.267025 |
| C | 5.333140 | -0.785728 | 0.891768 |
| C | 6.010976 | 0.438265 | 1.161034 |
| C | 6.013063 | -2.005025 | 1.168743 |
| C | 7.301707 | -2.005207 | 1.645886 |
| H | 5.494784 | -2.952734 | 1.008614 |
| H | 7.800400 | -2.955231 | 1.857547 |
| C | 7.348905 | 0.406291 | 1.641362 |
| C | 7.986056 | -0.787358 | 1.874271 |
| H | 7.859188 | 1.354924 | 1.834382 |
| H | 9.013263 | -0.800747 | 2.249013 |
| C | -5.743652 | 1.959399 | 0.692308 |
| H | -5.385525 | 2.032828 | 1.729306 |
| H | -6.245519 | 2.911783 | 0.434589 |
| H | -6.512825 | 1.167194 | 0.645895 |
| C | -5.043872 | 1.435762 | -1.711303 |
| H | -5.435167 | 2.370261 | -2.159094 |
| H | -4.216739 | 1.076280 | -2.339848 |
| H | -5.856152 | 0.690329 | -1.769564 |
| Charge: | 0 |
| Multiplicity: | 1 |