| Title: | Mannich_S_second_TS149 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490209 |
| 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_TS149 | |||
| C | -2.935514 | -2.312562 | 1.348617 |
| H | -4.402417 | -3.735570 | 1.974976 |
| C | -4.214971 | -2.702749 | 1.665354 |
| C | -3.770223 | -0.062048 | 0.773203 |
| C | -2.728897 | -0.959533 | 0.939699 |
| C | -2.466551 | 2.046466 | 0.627004 |
| C | -3.482640 | 1.252317 | 0.127083 |
| C | -2.746522 | 3.684758 | -1.108522 |
| C | -2.043138 | 3.252200 | -0.010005 |
| H | -2.455017 | 4.616458 | -1.603484 |
| O | -1.814957 | 1.653952 | 1.755816 |
| O | -1.458890 | -0.564916 | 0.644553 |
| P | -0.678842 | 0.465327 | 1.698034 |
| O | 0.514616 | 0.921205 | 0.869887 |
| O | -0.509410 | -0.101089 | 3.051997 |
| H | 1.845348 | -0.266655 | 0.913316 |
| H | 6.284892 | 1.080096 | 4.510026 |
| C | 5.558007 | 0.714240 | 3.779597 |
| C | 3.702179 | -0.185976 | 1.890037 |
| C | 4.518762 | 1.540608 | 3.374389 |
| C | 5.663215 | -0.582672 | 3.269995 |
| C | 4.730207 | -1.024574 | 2.340519 |
| C | 3.569050 | 1.107694 | 2.438591 |
| H | 4.412734 | 2.558891 | 3.756645 |
| H | 6.457997 | -1.252970 | 3.606631 |
| H | 4.783105 | -2.049338 | 1.961120 |
| N | 2.805010 | -0.644614 | 0.890644 |
| C | 3.194530 | -1.316293 | -0.204824 |
| H | 4.209077 | -1.717770 | -0.148838 |
| C | 2.242679 | -2.192062 | -0.923898 |
| C | 0.527822 | -3.873534 | -2.361321 |
| C | 2.726516 | -3.374486 | -1.499747 |
| C | 0.887004 | -1.872529 | -1.055429 |
| C | 0.037618 | -2.706005 | -1.775203 |
| C | 1.872350 | -4.214488 | -2.211368 |
| H | 3.778119 | -3.648524 | -1.377721 |
| H | 0.481937 | -0.970803 | -0.594743 |
| H | -1.022307 | -2.448988 | -1.854649 |
| H | 2.254729 | -5.147688 | -2.632808 |
| H | -0.145630 | -4.536699 | -2.911638 |
| O | 2.624852 | 1.987199 | 2.081046 |
| H | 1.833931 | 1.605676 | 1.616056 |
| C | -0.760503 | 3.878083 | 0.402116 |
| C | 3.852954 | 0.176704 | -1.595192 |
| C | 3.274981 | -0.347975 | -2.760013 |
| O | 2.083743 | -0.095235 | -3.183093 |
| Si | 0.797055 | 0.983716 | -3.617096 |
| C | -0.506544 | 1.008002 | -2.298109 |
| C | 0.158587 | 0.211052 | -5.194525 |
| C | 1.560554 | 2.661354 | -3.932918 |
| O | 3.939781 | -1.267482 | -3.432891 |
| C | 3.316674 | -1.909648 | -4.536426 |
| H | -1.029787 | 0.040690 | -2.222120 |
| H | -1.265289 | 1.767140 | -2.567288 |
| H | -0.116558 | 1.257842 | -1.295607 |
| H | -0.731392 | 0.756541 | -5.556936 |
| H | -0.141393 | -0.836578 | -5.014082 |
| H | 0.914041 | 0.221887 | -5.999651 |
| H | 1.876986 | 3.151783 | -2.998369 |
| H | 2.436790 | 2.592586 | -4.601583 |
| H | 0.816317 | 3.314977 | -4.424068 |
| H | 4.023362 | -2.684351 | -4.861667 |
| H | 3.146894 | -1.190126 | -5.354203 |
| H | 2.362533 | -2.369544 | -4.235902 |
| C | -1.800154 | -3.276344 | 1.306534 |
| C | -0.594953 | -3.024476 | 1.979093 |
| C | 0.504792 | -3.852722 | 1.790393 |
| C | 0.384467 | -4.954936 | 0.950605 |
| C | -0.820768 | -5.278714 | 0.337016 |
| C | -1.908587 | -4.430932 | 0.517672 |
| H | -0.504697 | -2.151538 | 2.631684 |
| H | 1.458736 | -3.636955 | 2.272955 |
| N | 1.573814 | -5.765456 | 0.660290 |
| H | -0.882142 | -6.158264 | -0.304442 |
| H | -2.846995 | -4.641921 | -0.003217 |
| C | 0.214034 | 4.099101 | -0.581373 |
| C | 1.509848 | 4.462184 | -0.236698 |
| C | 1.818865 | 4.621422 | 1.107536 |
| C | 0.855983 | 4.494089 | 2.101971 |
| C | -0.433563 | 4.122549 | 1.743525 |
| H | -0.031202 | 3.913917 | -1.630452 |
| H | 2.292247 | 4.581583 | -0.987269 |
| N | 3.216490 | 4.857631 | 1.490611 |
| H | 1.139484 | 4.633134 | 3.145191 |
| H | -1.182192 | 3.969932 | 2.522028 |
| O | 1.440814 | -6.721536 | -0.075079 |
| O | 2.627182 | -5.421239 | 1.153372 |
| O | 3.449026 | 5.111943 | 2.651218 |
| O | 4.057076 | 4.778272 | 0.618970 |
| C | -5.300614 | -1.786776 | 1.642957 |
| C | -5.082553 | -0.449784 | 1.200930 |
| C | -6.602288 | -2.178943 | 2.059541 |
| C | -7.642880 | -1.282801 | 2.060185 |
| H | -6.757965 | -3.209914 | 2.391805 |
| H | -8.638314 | -1.593999 | 2.388867 |
| C | -6.176300 | 0.458970 | 1.231420 |
| C | -7.421119 | 0.053645 | 1.649852 |
| H | -6.014849 | 1.496133 | 0.928846 |
| H | -8.245483 | 0.771909 | 1.673667 |
| C | -4.145936 | 1.663925 | -1.078764 |
| C | -3.804244 | 2.918880 | -1.663792 |
| C | -5.107214 | 0.855289 | -1.748913 |
| C | -5.726352 | 1.290065 | -2.896543 |
| H | -5.351324 | -0.129209 | -1.346628 |
| H | -6.460146 | 0.647464 | -3.391295 |
| C | -4.475287 | 3.349551 | -2.841721 |
| C | -5.421204 | 2.558446 | -3.445193 |
| H | -4.213319 | 4.323669 | -3.266506 |
| H | -5.928853 | 2.898121 | -4.352294 |
| C | 5.355049 | 0.050176 | -1.437285 |
| H | 5.728057 | -0.933261 | -1.764125 |
| H | 5.879135 | 0.823279 | -2.030117 |
| H | 5.637216 | 0.201096 | -0.381574 |
| C | 3.253998 | 1.453074 | -1.059463 |
| H | 3.513583 | 2.306833 | -1.711406 |
| H | 2.158748 | 1.407765 | -0.948502 |
| H | 3.663553 | 1.694349 | -0.069589 |
| Charge: | 0 |
| Multiplicity: | 1 |