| Title: | Mannich_R_initial_TS110_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490293 |
| 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_TS110_0 | |||
| C | -4.545405 | 1.596859 | -0.589765 |
| H | -6.386453 | 2.382492 | -1.336084 |
| C | -5.814197 | 1.478196 | -1.106904 |
| C | -4.369132 | -0.852719 | -0.471497 |
| C | -3.816754 | 0.405755 | -0.289751 |
| C | -2.329119 | -2.248651 | -0.480841 |
| C | -3.617882 | -2.058647 | -0.024157 |
| C | -2.104017 | -4.327686 | 0.699677 |
| C | -1.544882 | -3.386682 | -0.131979 |
| H | -1.530722 | -5.219112 | 0.971795 |
| O | -1.764846 | -1.295666 | -1.277326 |
| O | -2.575969 | 0.533568 | 0.256989 |
| P | -1.201994 | 0.072664 | -0.548375 |
| O | -0.237606 | -0.311846 | 0.554532 |
| O | -0.808700 | 1.033963 | -1.607120 |
| H | 1.257908 | 0.210168 | 1.189035 |
| H | 3.999383 | -4.178198 | 3.899871 |
| C | 3.649982 | -3.284894 | 3.374966 |
| C | 2.724889 | -0.982910 | 2.055254 |
| C | 2.290131 | -2.992907 | 3.332992 |
| C | 4.555248 | -2.441419 | 2.734346 |
| C | 4.087573 | -1.301167 | 2.086203 |
| C | 1.796751 | -1.866792 | 2.662922 |
| H | 1.555959 | -3.639602 | 3.820840 |
| H | 5.624624 | -2.666622 | 2.731818 |
| H | 4.803242 | -0.648905 | 1.581748 |
| N | 2.246702 | 0.212224 | 1.486919 |
| C | 2.996549 | 1.284687 | 1.158148 |
| H | 4.012495 | 1.234456 | 1.562179 |
| C | 2.401250 | 2.640063 | 1.266407 |
| C | 1.371682 | 5.240607 | 1.492454 |
| C | 3.252925 | 3.730445 | 1.485808 |
| C | 1.019928 | 2.863537 | 1.193939 |
| C | 0.514890 | 4.153901 | 1.312513 |
| C | 2.745330 | 5.023601 | 1.591038 |
| H | 4.328023 | 3.562906 | 1.599791 |
| H | 0.326335 | 2.032583 | 1.047830 |
| H | -0.564085 | 4.311609 | 1.261935 |
| H | 3.424497 | 5.863802 | 1.761450 |
| H | 0.959482 | 6.250665 | 1.560902 |
| O | 0.470688 | -1.684272 | 2.668183 |
| H | 0.110926 | -1.183286 | 1.888582 |
| C | -0.145805 | -3.499641 | -0.612282 |
| C | 3.394618 | 1.097327 | -0.875724 |
| C | 4.706096 | 1.587239 | -0.756150 |
| O | 5.722155 | 0.888986 | -0.337377 |
| Si | 6.937602 | -0.163667 | -1.028995 |
| C | 7.085935 | -1.583534 | 0.158487 |
| C | 8.508931 | 0.854771 | -1.065118 |
| C | 6.374641 | -0.618976 | -2.744807 |
| O | 4.896905 | 2.876278 | -0.936599 |
| C | 6.126709 | 3.491076 | -0.591397 |
| H | 7.939836 | -2.220556 | -0.135840 |
| H | 6.183998 | -2.218430 | 0.145985 |
| H | 7.266561 | -1.229143 | 1.188683 |
| H | 9.364543 | 0.195235 | -1.299627 |
| H | 8.712689 | 1.325675 | -0.087260 |
| H | 8.484406 | 1.644068 | -1.836396 |
| H | 7.244943 | -0.961992 | -3.333795 |
| H | 5.940240 | 0.247819 | -3.275464 |
| H | 5.637435 | -1.439910 | -2.746382 |
| H | 6.890510 | 3.277925 | -1.355822 |
| H | 6.483647 | 3.147290 | 0.391985 |
| H | 5.920496 | 4.569322 | -0.565897 |
| C | -3.975597 | 2.945550 | -0.324763 |
| C | -2.764181 | 3.351187 | -0.904120 |
| C | -2.263925 | 4.625964 | -0.666586 |
| C | -2.977934 | 5.491345 | 0.157894 |
| C | -4.190213 | 5.124509 | 0.732787 |
| C | -4.681461 | 3.846771 | 0.485619 |
| H | -2.191197 | 2.659087 | -1.527844 |
| H | -1.318895 | 4.948097 | -1.105647 |
| N | -2.421451 | 6.818166 | 0.456019 |
| H | -4.722799 | 5.829483 | 1.372225 |
| H | -5.621363 | 3.532462 | 0.947605 |
| C | 0.871602 | -3.819521 | 0.295354 |
| C | 2.205232 | -3.840176 | -0.096664 |
| C | 2.507167 | -3.561347 | -1.425058 |
| C | 1.516289 | -3.284342 | -2.365657 |
| C | 0.193058 | -3.250996 | -1.952539 |
| H | 0.619213 | -3.990870 | 1.343175 |
| H | 3.002562 | -4.027773 | 0.625082 |
| N | 3.907155 | -3.482422 | -1.835650 |
| H | 1.791383 | -3.074639 | -3.399498 |
| H | -0.587582 | -3.005220 | -2.673629 |
| O | -1.271849 | 7.032604 | 0.126637 |
| O | -3.134616 | 7.617077 | 1.021956 |
| O | 4.764177 | -3.686626 | -0.999248 |
| O | 4.145607 | -3.187586 | -2.990830 |
| C | -6.384118 | 0.215236 | -1.408293 |
| C | -5.649174 | -0.966766 | -1.110181 |
| C | -7.661973 | 0.111693 | -2.023440 |
| C | -8.186623 | -1.112674 | -2.355523 |
| H | -8.216324 | 1.030583 | -2.237901 |
| H | -9.168090 | -1.182152 | -2.832765 |
| C | -6.210512 | -2.218627 | -1.490304 |
| H | -5.645951 | -3.135108 | -1.307704 |
| C | -7.442819 | -2.288526 | -2.094570 |
| H | -7.849289 | -3.262104 | -2.382898 |
| C | -4.167889 | -3.008462 | 0.900646 |
| C | -3.406381 | -4.164722 | 1.238613 |
| C | -5.431207 | -2.829004 | 1.530255 |
| C | -5.924696 | -3.764809 | 2.407504 |
| H | -6.009763 | -1.927784 | 1.319089 |
| H | -6.895989 | -3.601235 | 2.882829 |
| C | -3.950005 | -5.122328 | 2.138510 |
| C | -5.184632 | -4.933252 | 2.708048 |
| H | -3.357636 | -6.010441 | 2.379188 |
| H | -5.591064 | -5.672906 | 3.403422 |
| C | 2.393418 | 1.967213 | -1.606466 |
| H | 2.559902 | 1.879146 | -2.696382 |
| H | 1.360351 | 1.629158 | -1.414182 |
| H | 2.476796 | 3.028289 | -1.332845 |
| C | 3.208344 | -0.379063 | -1.120879 |
| H | 3.263424 | -0.590901 | -2.204069 |
| H | 3.946056 | -1.008276 | -0.599924 |
| H | 2.205330 | -0.685081 | -0.780004 |
| Charge: | 0 |
| Multiplicity: | 1 |