| Title: | Mannich_R_second_TS8 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490450 |
| 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_second_TS8 | |||
| C | 0.382583 | 3.154142 | -0.409040 |
| H | 0.009369 | 4.778487 | 0.937634 |
| C | 0.718968 | 4.011846 | 0.616803 |
| C | 2.622132 | 2.125061 | -0.222821 |
| C | 1.380094 | 2.218844 | -0.830601 |
| C | 3.151762 | -0.240186 | -0.705272 |
| C | 3.578331 | 1.074296 | -0.673099 |
| C | 5.350218 | -1.060460 | -1.235428 |
| C | 4.033079 | -1.328688 | -0.963590 |
| H | 6.045706 | -1.883641 | -1.424601 |
| O | 1.846550 | -0.535624 | -0.441037 |
| O | 1.106096 | 1.386846 | -1.873054 |
| P | 0.705404 | -0.193644 | -1.608472 |
| O | 0.899648 | -0.949275 | -2.861057 |
| O | -0.584752 | -0.251095 | -0.811519 |
| H | -1.727173 | 0.406887 | 0.295137 |
| H | -7.158185 | 0.896607 | -1.796239 |
| C | -6.226744 | 0.802798 | -1.232396 |
| C | -3.806941 | 0.597272 | 0.166129 |
| C | -5.145776 | 0.139222 | -1.793665 |
| C | -6.105993 | 1.383059 | 0.032214 |
| C | -4.899208 | 1.285187 | 0.709951 |
| C | -3.922274 | 0.017242 | -1.115787 |
| H | -5.207710 | -0.303157 | -2.790631 |
| H | -6.936781 | 1.939918 | 0.471094 |
| H | -4.792227 | 1.781601 | 1.678075 |
| N | -2.578581 | 0.527999 | 0.866861 |
| C | -2.442931 | 0.506009 | 2.192615 |
| H | -3.334316 | 0.771746 | 2.764469 |
| C | -1.159303 | 0.867656 | 2.823765 |
| C | 1.233453 | 1.594294 | 4.091190 |
| C | -1.179963 | 1.523091 | 4.063113 |
| C | 0.076188 | 0.586365 | 2.224424 |
| C | 1.261086 | 0.933439 | 2.863108 |
| C | 0.008733 | 1.894754 | 4.687495 |
| H | -2.137388 | 1.754329 | 4.540125 |
| H | 0.124840 | 0.096128 | 1.251079 |
| H | 2.213686 | 0.692788 | 2.386135 |
| H | -0.022669 | 2.419302 | 5.646392 |
| H | 2.169533 | 1.884284 | 4.576327 |
| O | -2.965026 | -0.684500 | -1.729337 |
| H | -2.037690 | -0.557325 | -1.382101 |
| C | 3.458036 | -2.700842 | -0.879942 |
| C | -2.848917 | -1.540344 | 2.982172 |
| C | -1.926942 | -2.110068 | 2.107733 |
| O | -2.198877 | -2.314885 | 0.854653 |
| Si | -2.560826 | -3.691268 | -0.150722 |
| C | -1.427015 | -3.594689 | -1.619693 |
| C | -4.368255 | -3.573745 | -0.593201 |
| C | -2.256333 | -5.198398 | 0.921812 |
| O | -0.694758 | -2.318247 | 2.530684 |
| C | 0.336992 | -2.682632 | 1.619684 |
| H | -1.773521 | -2.839153 | -2.343341 |
| H | -1.385699 | -4.577550 | -2.123595 |
| H | -0.399954 | -3.319487 | -1.330349 |
| H | -4.626335 | -4.382176 | -1.301827 |
| H | -4.591582 | -2.611214 | -1.081879 |
| H | -5.016730 | -3.681650 | 0.293140 |
| H | -2.622505 | -6.095998 | 0.390578 |
| H | -2.812274 | -5.130484 | 1.874728 |
| H | -1.194033 | -5.383680 | 1.155103 |
| H | 0.234875 | -2.147000 | 0.665977 |
| H | 0.324420 | -3.772206 | 1.456345 |
| H | 1.279800 | -2.396736 | 2.103777 |
| C | -0.982887 | 3.207268 | -1.003760 |
| C | -1.244284 | 2.902755 | -2.351052 |
| C | -2.533399 | 2.982636 | -2.867239 |
| C | -3.568806 | 3.405751 | -2.042573 |
| C | -3.348283 | 3.727896 | -0.709367 |
| C | -2.064600 | 3.600944 | -0.195591 |
| H | -0.431379 | 2.596837 | -3.007906 |
| H | -2.740621 | 2.728824 | -3.907331 |
| N | -4.929917 | 3.506874 | -2.585944 |
| H | -4.184474 | 4.044454 | -0.086661 |
| H | -1.907362 | 3.793351 | 0.868235 |
| C | 2.690066 | -3.207524 | -1.934722 |
| C | 1.995421 | -4.402946 | -1.787241 |
| C | 2.065358 | -5.072195 | -0.570144 |
| C | 2.872063 | -4.626502 | 0.473153 |
| C | 3.576555 | -3.439377 | 0.304705 |
| H | 2.565560 | -2.619976 | -2.845735 |
| H | 1.360913 | -4.788848 | -2.585460 |
| N | 1.194434 | -6.233480 | -0.347793 |
| H | 2.909460 | -5.186904 | 1.408154 |
| H | 4.189240 | -3.050540 | 1.122833 |
| O | -5.129318 | 3.054074 | -3.691777 |
| O | -5.772124 | 4.040496 | -1.895226 |
| O | 0.612438 | -6.699810 | -1.301678 |
| O | 1.082468 | -6.637080 | 0.793526 |
| C | 1.954293 | 3.931962 | 1.302693 |
| C | 2.913969 | 2.960661 | 0.905352 |
| C | 2.221302 | 4.769620 | 2.420561 |
| C | 3.376808 | 4.627764 | 3.146957 |
| H | 1.476028 | 5.519303 | 2.703189 |
| H | 3.570150 | 5.270462 | 4.010274 |
| C | 4.092293 | 2.823376 | 1.692848 |
| H | 4.823868 | 2.055547 | 1.435639 |
| C | 4.314491 | 3.631320 | 2.782482 |
| H | 5.225556 | 3.501981 | 3.373753 |
| C | 4.932304 | 1.358773 | -1.052754 |
| C | 5.823829 | 0.278120 | -1.317193 |
| C | 5.418635 | 2.687006 | -1.204416 |
| C | 6.723017 | 2.926554 | -1.564895 |
| H | 4.736934 | 3.524759 | -1.041644 |
| H | 7.072211 | 3.956126 | -1.683311 |
| C | 7.170570 | 0.558208 | -1.676110 |
| C | 7.615435 | 1.852170 | -1.793604 |
| H | 7.846702 | -0.280265 | -1.869269 |
| H | 8.652028 | 2.055187 | -2.076434 |
| C | -2.511531 | -1.459558 | 4.448161 |
| H | -2.803387 | -2.392422 | 4.967662 |
| H | -1.438011 | -1.294022 | 4.619911 |
| H | -3.070579 | -0.635862 | 4.927824 |
| C | -4.316446 | -1.657929 | 2.642638 |
| H | -4.901460 | -0.868846 | 3.147435 |
| H | -4.506708 | -1.576767 | 1.562351 |
| H | -4.721692 | -2.627465 | 2.992675 |
| Charge: | 0 |
| Multiplicity: | 1 |