| Title: | Mannich_S_second_TS171 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490225 |
| 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_second_TS171 | |||
| C | -3.057612 | 2.508184 | -0.696542 |
| H | -4.485518 | 3.983824 | -1.287225 |
| C | -4.319799 | 2.930700 | -1.039441 |
| C | -3.918921 | 0.229560 | -0.339001 |
| C | -2.864731 | 1.130682 | -0.367469 |
| C | -2.661835 | -1.906116 | -0.365764 |
| C | -3.687656 | -1.151178 | 0.174129 |
| C | -3.180756 | -3.790509 | 1.032600 |
| C | -2.363974 | -3.234075 | 0.073900 |
| H | -3.012648 | -4.820347 | 1.361806 |
| O | -1.910442 | -1.369616 | -1.357045 |
| O | -1.619482 | 0.726516 | -0.007877 |
| P | -0.719151 | -0.269747 | -1.010977 |
| O | 0.312482 | -0.870682 | -0.091700 |
| O | -0.358323 | 0.391090 | -2.288580 |
| H | 1.835301 | 0.011634 | -0.465846 |
| H | 3.963947 | -0.455632 | -5.869286 |
| C | 3.688426 | -0.229414 | -4.835639 |
| C | 2.979689 | 0.322488 | -2.181815 |
| C | 3.429972 | -1.273224 | -3.949235 |
| C | 3.586826 | 1.091219 | -4.405569 |
| C | 3.220171 | 1.356396 | -3.087731 |
| C | 3.076511 | -1.010005 | -2.624678 |
| H | 3.513674 | -2.314375 | -4.277149 |
| H | 3.766346 | 1.917773 | -5.097370 |
| H | 3.089804 | 2.391078 | -2.758711 |
| N | 2.609712 | 0.593753 | -0.844425 |
| C | 3.177145 | 1.568717 | -0.111467 |
| H | 3.904345 | 2.170307 | -0.666699 |
| C | 2.377248 | 2.351484 | 0.865043 |
| C | 0.906984 | 3.897724 | 2.683716 |
| C | 2.850869 | 3.603560 | 1.283625 |
| C | 1.152175 | 1.887686 | 1.361589 |
| C | 0.418214 | 2.664530 | 2.254468 |
| C | 2.129637 | 4.365618 | 2.198814 |
| H | 3.779545 | 4.002924 | 0.867916 |
| H | 0.750306 | 0.921857 | 1.046979 |
| H | -0.552846 | 2.299584 | 2.599360 |
| H | 2.503270 | 5.347508 | 2.500809 |
| H | 0.324179 | 4.510716 | 3.377281 |
| O | 2.855981 | -1.992251 | -1.729541 |
| H | 2.986075 | -2.872597 | -2.131810 |
| C | -1.146463 | -3.931622 | -0.413632 |
| C | 4.793211 | 0.742308 | 0.958478 |
| C | 3.988813 | 0.398103 | 2.056239 |
| O | 3.130786 | -0.564788 | 2.014468 |
| Si | 2.805989 | -2.184324 | 2.547316 |
| C | 3.487538 | -3.315266 | 1.238696 |
| C | 0.960626 | -2.239347 | 2.717436 |
| C | 3.729701 | -2.375549 | 4.168836 |
| O | 3.997851 | 1.193986 | 3.102955 |
| C | 2.988310 | 1.158691 | 4.102613 |
| H | 3.288969 | -4.371948 | 1.490576 |
| H | 4.578318 | -3.196051 | 1.121601 |
| H | 3.005069 | -3.074209 | 0.277054 |
| H | 0.626616 | -3.251980 | 3.005780 |
| H | 0.498924 | -1.963545 | 1.748783 |
| H | 0.602861 | -1.532566 | 3.487084 |
| H | 3.297599 | -1.753275 | 4.971224 |
| H | 3.683004 | -3.427680 | 4.504544 |
| H | 4.797591 | -2.112849 | 4.060603 |
| H | 2.723746 | 2.204507 | 4.315408 |
| H | 3.402704 | 0.681569 | 5.004964 |
| H | 2.096195 | 0.620757 | 3.754040 |
| C | -1.926489 | 3.472975 | -0.622683 |
| C | -0.754330 | 3.270579 | -1.364580 |
| C | 0.302985 | 4.165263 | -1.264524 |
| C | 0.183195 | 5.266926 | -0.424714 |
| C | -0.978403 | 5.511433 | 0.300838 |
| C | -2.030924 | 4.608844 | 0.193639 |
| H | -0.653200 | 2.389312 | -2.005186 |
| H | 1.224691 | 4.008343 | -1.825150 |
| N | 1.327314 | 6.170657 | -0.269236 |
| H | -1.036984 | 6.384642 | 0.951264 |
| H | -2.942453 | 4.772102 | 0.775565 |
| C | -0.393928 | -4.707465 | 0.483755 |
| C | 0.825127 | -5.259418 | 0.116198 |
| C | 1.315908 | -4.991411 | -1.157386 |
| C | 0.570787 | -4.283514 | -2.094600 |
| C | -0.669963 | -3.785117 | -1.727658 |
| H | -0.743925 | -4.837816 | 1.510228 |
| H | 1.419765 | -5.846183 | 0.817663 |
| N | 2.672408 | -5.405718 | -1.493399 |
| H | 0.961236 | -4.116442 | -3.099605 |
| H | -1.252330 | -3.230135 | -2.460712 |
| O | 1.225183 | 7.083075 | 0.524380 |
| O | 2.321830 | 5.946587 | -0.928282 |
| O | 3.257016 | -4.765645 | -2.358903 |
| O | 3.160452 | -6.332568 | -0.893745 |
| C | -5.407903 | 2.025263 | -1.139919 |
| C | -5.206970 | 0.654939 | -0.808521 |
| C | -6.686259 | 2.458642 | -1.586723 |
| C | -7.723288 | 1.569759 | -1.727285 |
| H | -6.825130 | 3.516733 | -1.829480 |
| H | -8.701043 | 1.912301 | -2.077403 |
| C | -6.295045 | -0.244549 | -0.990306 |
| C | -7.516715 | 0.200109 | -1.436189 |
| H | -6.149937 | -1.306972 | -0.784160 |
| H | -8.334269 | -0.513035 | -1.575116 |
| C | -4.461029 | -1.705321 | 1.248430 |
| C | -4.229185 | -3.055584 | 1.641419 |
| C | -5.438589 | -0.958994 | 1.965281 |
| C | -6.174396 | -1.536356 | 2.972223 |
| H | -5.598752 | 0.090794 | 1.713473 |
| H | -6.917146 | -0.939588 | 3.509275 |
| C | -5.019800 | -3.631392 | 2.674660 |
| C | -5.977417 | -2.893372 | 3.324335 |
| H | -4.840258 | -4.674857 | 2.952074 |
| H | -6.576659 | -3.343758 | 4.120541 |
| C | 5.801313 | 1.851947 | 1.146453 |
| H | 6.089208 | 2.274715 | 0.167786 |
| H | 5.421196 | 2.662991 | 1.784024 |
| H | 6.725066 | 1.465058 | 1.616228 |
| C | 5.218664 | -0.363722 | 0.024276 |
| H | 6.069819 | -0.925865 | 0.453899 |
| H | 4.403359 | -1.070381 | -0.185030 |
| H | 5.555314 | 0.057049 | -0.938155 |
| Charge: | 0 |
| Multiplicity: | 1 |