| Title: | Mannich_S_second_TS111 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490187 |
| 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_TS111 | |||
| C | -3.386818 | -3.383865 | -0.054450 |
| H | -4.226347 | -5.080147 | 0.941091 |
| C | -4.388327 | -4.050766 | 0.606215 |
| C | -4.796311 | -1.359433 | -0.172560 |
| C | -3.637656 | -2.043669 | -0.481788 |
| C | -3.882282 | 0.951073 | -0.132629 |
| C | -4.891074 | 0.085478 | -0.535610 |
| C | -5.108669 | 2.874481 | -0.911392 |
| C | -3.992383 | 2.368025 | -0.288776 |
| H | -5.213379 | 3.957135 | -1.033538 |
| O | -2.777847 | 0.471363 | 0.496625 |
| O | -2.661975 | -1.393685 | -1.172584 |
| P | -1.635749 | -0.419553 | -0.321761 |
| O | -0.884203 | 0.394676 | -1.315103 |
| O | -0.953091 | -1.212271 | 0.760921 |
| H | 3.702078 | -1.849889 | 1.015262 |
| H | 0.868206 | 2.815116 | 2.826755 |
| C | 1.563496 | 2.046873 | 2.479426 |
| C | 3.329549 | 0.093924 | 1.574702 |
| C | 1.067104 | 0.830248 | 2.024925 |
| C | 2.937738 | 2.296680 | 2.493345 |
| C | 3.817191 | 1.309017 | 2.058688 |
| C | 1.942330 | -0.157850 | 1.545535 |
| H | -0.005544 | 0.628401 | 2.012007 |
| H | 3.320891 | 3.252722 | 2.858127 |
| H | 4.892093 | 1.500032 | 2.094345 |
| N | 4.164930 | -0.942499 | 1.091557 |
| C | 5.416949 | -0.792535 | 0.665165 |
| H | 5.868826 | 0.174863 | 0.891769 |
| C | 6.352284 | -1.926687 | 0.600710 |
| C | 8.225952 | -4.008488 | 0.522136 |
| C | 7.721632 | -1.661948 | 0.757098 |
| C | 5.930065 | -3.250596 | 0.412095 |
| C | 6.865441 | -4.280367 | 0.371933 |
| C | 8.653358 | -2.695448 | 0.719293 |
| H | 8.058634 | -0.634381 | 0.921911 |
| H | 4.874053 | -3.501301 | 0.287222 |
| H | 6.522004 | -5.307114 | 0.221373 |
| H | 9.716253 | -2.474840 | 0.849656 |
| H | 8.954950 | -4.823151 | 0.491117 |
| O | 1.549065 | -1.319507 | 1.033842 |
| H | 0.531129 | -1.344373 | 0.920888 |
| C | -2.947507 | 3.274201 | 0.264367 |
| C | 5.486177 | -0.246625 | -1.549938 |
| C | 4.453317 | 0.669474 | -1.378876 |
| O | 4.662266 | 1.893196 | -0.965027 |
| Si | 4.708809 | 3.515022 | -1.540474 |
| C | 4.766446 | 3.404764 | -3.407201 |
| C | 6.279021 | 4.207298 | -0.804424 |
| C | 3.201426 | 4.406314 | -0.899515 |
| O | 3.220801 | 0.251828 | -1.527735 |
| C | 2.116172 | 1.137077 | -1.355905 |
| H | 5.656868 | 2.847866 | -3.748750 |
| H | 4.805908 | 4.413605 | -3.856090 |
| H | 3.870540 | 2.898068 | -3.808388 |
| H | 7.170147 | 3.663494 | -1.163076 |
| H | 6.252359 | 4.139670 | 0.297684 |
| H | 6.399529 | 5.272674 | -1.070789 |
| H | 3.016850 | 4.170855 | 0.163787 |
| H | 3.341729 | 5.499870 | -0.973984 |
| H | 2.291662 | 4.148933 | -1.467276 |
| H | 2.221886 | 1.713709 | -0.424923 |
| H | 1.206482 | 0.521994 | -1.318553 |
| H | 2.054155 | 1.815060 | -2.224219 |
| C | -1.992363 | -3.887156 | -0.163322 |
| C | -1.308892 | -4.214041 | 1.015593 |
| C | 0.072379 | -4.351193 | 1.023755 |
| C | 0.760786 | -4.182869 | -0.173389 |
| C | 0.101170 | -3.968429 | -1.381427 |
| C | -1.279439 | -3.828554 | -1.369345 |
| H | -1.856255 | -4.245234 | 1.960786 |
| H | 0.623137 | -4.511682 | 1.950644 |
| N | 2.218418 | -4.132910 | -0.151117 |
| H | 0.675013 | -3.857834 | -2.301855 |
| H | -1.801940 | -3.590237 | -2.297239 |
| C | -1.596840 | 3.127012 | -0.087293 |
| C | -0.627892 | 3.953502 | 0.466980 |
| C | -1.015621 | 4.946009 | 1.362535 |
| C | -2.349921 | 5.140212 | 1.706208 |
| C | -3.309252 | 4.295137 | 1.155597 |
| H | -1.296991 | 2.339349 | -0.784238 |
| H | 0.426772 | 3.828252 | 0.219111 |
| N | 0.012223 | 5.801385 | 1.970309 |
| H | -2.619136 | 5.929621 | 2.409015 |
| H | -4.357603 | 4.412535 | 1.443706 |
| O | 2.808295 | -4.038596 | -1.208230 |
| O | 2.776282 | -4.164884 | 0.930834 |
| O | -0.356024 | 6.747535 | 2.630848 |
| O | 1.176891 | 5.508739 | 1.780062 |
| C | -5.618461 | -3.413135 | 0.921642 |
| C | -5.812315 | -2.040879 | 0.581260 |
| C | -6.631952 | -4.106044 | 1.639109 |
| C | -7.778935 | -3.466053 | 2.039057 |
| H | -6.473212 | -5.161771 | 1.880093 |
| H | -8.549447 | -4.008403 | 2.594121 |
| C | -6.994707 | -1.399120 | 1.045555 |
| C | -7.950491 | -2.091790 | 1.750072 |
| H | -7.140434 | -0.336606 | 0.844074 |
| H | -8.848924 | -1.572649 | 2.095815 |
| C | -5.994563 | 0.616144 | -1.282738 |
| C | -6.108613 | 2.025695 | -1.453160 |
| C | -6.974102 | -0.215518 | -1.894814 |
| C | -8.022189 | 0.324734 | -2.600712 |
| H | -6.879762 | -1.300150 | -1.808275 |
| H | -8.758136 | -0.335945 | -3.067772 |
| C | -7.210900 | 2.556339 | -2.178004 |
| C | -8.152701 | 1.727858 | -2.736435 |
| H | -7.288914 | 3.642016 | -2.292287 |
| H | -8.993801 | 2.146134 | -3.296396 |
| C | 5.152986 | -1.550758 | -2.230463 |
| H | 5.998014 | -2.253941 | -2.154062 |
| H | 4.264316 | -2.033334 | -1.792170 |
| H | 4.942995 | -1.396620 | -3.306088 |
| C | 6.881163 | 0.299861 | -1.722827 |
| H | 7.023153 | 0.722885 | -2.736503 |
| H | 7.111964 | 1.098354 | -0.996896 |
| H | 7.628198 | -0.502012 | -1.602827 |
| Charge: | 0 |
| Multiplicity: | 1 |