| Title: | Mannich_R_second_TS97 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490496 |
| 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_TS97 | |||
| C | 4.015438 | -1.846113 | -0.115508 |
| H | 5.663747 | -2.886911 | -0.992547 |
| C | 5.213673 | -1.911226 | -0.784885 |
| C | 4.095014 | 0.611388 | -0.203937 |
| C | 3.464863 | -0.562163 | 0.158875 |
| C | 2.154522 | 2.158010 | -0.199386 |
| C | 3.466839 | 1.908151 | 0.169401 |
| C | 2.239289 | 4.364308 | 0.750988 |
| C | 1.502923 | 3.394942 | 0.103275 |
| H | 1.790701 | 5.342218 | 0.946800 |
| O | 1.471883 | 1.214940 | -0.903693 |
| O | 2.237741 | -0.500381 | 0.763884 |
| P | 0.966917 | -0.218749 | -0.248160 |
| O | -0.255719 | -0.012346 | 0.593572 |
| O | 0.967510 | -1.210079 | -1.376277 |
| H | -1.900361 | 0.112651 | -0.332118 |
| H | -3.049565 | -0.863813 | -5.969090 |
| C | -3.008939 | -0.617778 | -4.904352 |
| C | -2.887934 | 0.003139 | -2.173239 |
| C | -2.199789 | -1.360044 | -4.049671 |
| C | -3.764960 | 0.437778 | -4.394341 |
| C | -3.694396 | 0.751143 | -3.040065 |
| C | -2.129849 | -1.072725 | -2.681353 |
| H | -1.605916 | -2.200010 | -4.419625 |
| H | -4.399732 | 1.036519 | -5.052864 |
| H | -4.250775 | 1.610846 | -2.658434 |
| N | -2.797428 | 0.330453 | -0.799198 |
| C | -3.825888 | 0.793167 | -0.073513 |
| H | -4.711878 | 1.039895 | -0.662895 |
| C | -3.637758 | 1.650442 | 1.114778 |
| C | -3.424822 | 3.317936 | 3.358256 |
| C | -4.672882 | 2.536956 | 1.449429 |
| C | -2.478363 | 1.630386 | 1.901709 |
| C | -2.383454 | 2.453389 | 3.020874 |
| C | -4.567331 | 3.369185 | 2.559183 |
| H | -5.562630 | 2.596926 | 0.816032 |
| H | -1.625373 | 1.005378 | 1.624951 |
| H | -1.471877 | 2.428631 | 3.624802 |
| H | -5.376474 | 4.066119 | 2.792099 |
| H | -3.340124 | 3.966070 | 4.235479 |
| O | -1.429113 | -1.866103 | -1.853061 |
| H | -0.442953 | -1.632691 | -1.767601 |
| C | 0.074277 | 3.651181 | -0.221917 |
| C | -5.001429 | -0.870391 | 0.739376 |
| C | -3.840095 | -1.484518 | 1.214829 |
| O | -3.060735 | -2.169386 | 0.445880 |
| Si | -2.833565 | -3.847320 | 0.055408 |
| C | -1.024667 | -4.205336 | 0.292857 |
| C | -3.494196 | -4.224980 | -1.646126 |
| C | -3.886282 | -4.732545 | 1.336713 |
| O | -3.429137 | -1.229424 | 2.440555 |
| C | -2.108533 | -1.610164 | 2.829575 |
| H | -0.765955 | -4.236224 | 1.365058 |
| H | -0.393288 | -3.447569 | -0.199262 |
| H | -0.782959 | -5.192271 | -0.141008 |
| H | -3.338399 | -5.301025 | -1.849554 |
| H | -2.965140 | -3.647700 | -2.419373 |
| H | -4.576294 | -4.024533 | -1.721965 |
| H | -3.795515 | -5.826953 | 1.212006 |
| H | -4.955091 | -4.472959 | 1.227694 |
| H | -3.580636 | -4.493456 | 2.370683 |
| H | -1.925169 | -1.083673 | 3.775495 |
| H | -1.368724 | -1.305236 | 2.070896 |
| H | -2.062640 | -2.698750 | 2.999309 |
| C | 3.292332 | -3.073255 | 0.299597 |
| C | 3.023797 | -4.079969 | -0.635959 |
| C | 2.343414 | -5.234331 | -0.265069 |
| C | 1.932476 | -5.370363 | 1.055811 |
| C | 2.193970 | -4.394188 | 2.012567 |
| C | 2.870931 | -3.245518 | 1.626164 |
| H | 3.320478 | -3.936248 | -1.677735 |
| H | 2.105956 | -6.014446 | -0.988933 |
| N | 1.145117 | -6.548607 | 1.441094 |
| H | 1.855126 | -4.539532 | 3.038812 |
| H | 3.071551 | -2.464147 | 2.362016 |
| C | -0.697294 | 4.412959 | 0.672316 |
| C | -2.026050 | 4.713700 | 0.412088 |
| C | -2.606147 | 4.208349 | -0.744591 |
| C | -1.878445 | 3.449196 | -1.655680 |
| C | -0.539355 | 3.182833 | -1.396042 |
| H | -0.259880 | 4.750493 | 1.614473 |
| H | -2.628378 | 5.288582 | 1.115759 |
| N | -4.032654 | 4.442925 | -0.969985 |
| H | -2.354233 | 3.070702 | -2.561153 |
| H | 0.033427 | 2.596032 | -2.113750 |
| O | 0.895982 | -7.367546 | 0.581377 |
| O | 0.771430 | -6.625324 | 2.592313 |
| O | -4.573392 | 5.317636 | -0.331630 |
| O | -4.606837 | 3.727168 | -1.770396 |
| C | 5.879658 | -0.740824 | -1.233679 |
| C | 5.310556 | 0.536855 | -0.963426 |
| C | 7.091922 | -0.824854 | -1.972042 |
| C | 7.704361 | 0.306076 | -2.452596 |
| H | 7.523277 | -1.812719 | -2.160723 |
| H | 8.633568 | 0.230088 | -3.024085 |
| C | 5.955338 | 1.686660 | -1.499064 |
| H | 5.510727 | 2.671111 | -1.340772 |
| C | 7.118738 | 1.573750 | -2.222073 |
| H | 7.592686 | 2.471787 | -2.628205 |
| C | 4.179072 | 2.883052 | 0.941932 |
| C | 3.564712 | 4.140689 | 1.195896 |
| C | 5.472000 | 2.644850 | 1.488134 |
| C | 6.128375 | 3.618619 | 2.201649 |
| H | 5.943080 | 1.670847 | 1.342832 |
| H | 7.119128 | 3.410574 | 2.615429 |
| C | 4.275396 | 5.136518 | 1.922051 |
| C | 5.532964 | 4.886268 | 2.411440 |
| H | 3.794043 | 6.104107 | 2.094737 |
| H | 6.070226 | 5.655062 | 2.973627 |
| C | -5.977169 | -0.302909 | 1.738110 |
| H | -6.654780 | -1.098908 | 2.102764 |
| H | -5.474651 | 0.142967 | 2.608296 |
| H | -6.610093 | 0.469130 | 1.268488 |
| C | -5.601378 | -1.402909 | -0.541652 |
| H | -6.300948 | -0.666136 | -0.973336 |
| H | -4.836683 | -1.625409 | -1.301093 |
| H | -6.182093 | -2.327629 | -0.356951 |
| Charge: | 0 |
| Multiplicity: | 1 |