| Title: | Mannich_S_initial_TS334_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490064 |
| 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_initial_TS334_0 | |||
| C | 2.445677 | 2.890329 | 0.494141 |
| H | 3.261554 | 4.681194 | 1.331942 |
| C | 3.437220 | 3.627547 | 1.093825 |
| C | 3.932501 | 0.926685 | 0.428084 |
| C | 2.712206 | 1.527013 | 0.186552 |
| C | 3.178155 | -1.429995 | 0.384516 |
| C | 4.106982 | -0.484535 | -0.015614 |
| C | 4.205244 | -3.140174 | -0.963409 |
| C | 3.190301 | -2.764941 | -0.115611 |
| H | 4.238994 | -4.165841 | -1.343858 |
| O | 2.194540 | -1.086811 | 1.263871 |
| O | 1.686016 | 0.778588 | -0.316809 |
| P | 0.905041 | -0.169333 | 0.796568 |
| O | -0.115711 | -0.964322 | 0.044772 |
| O | 0.500973 | 0.658724 | 1.982362 |
| H | -1.830535 | 0.517941 | 0.126592 |
| H | -4.438259 | 3.594348 | 4.290408 |
| C | -4.077735 | 3.096658 | 3.386032 |
| C | -3.134368 | 1.824210 | 1.075943 |
| C | -3.198981 | 2.022355 | 3.485282 |
| C | -4.499718 | 3.528084 | 2.128506 |
| C | -4.030318 | 2.893707 | 0.983303 |
| C | -2.720556 | 1.369242 | 2.344502 |
| H | -2.864700 | 1.646191 | 4.455295 |
| H | -5.185955 | 4.372121 | 2.027327 |
| H | -4.369286 | 3.258753 | 0.012357 |
| N | -2.584720 | 1.190194 | -0.064808 |
| C | -3.067454 | 1.294315 | -1.296485 |
| H | -3.906938 | 1.979536 | -1.409339 |
| C | -2.282223 | 1.087255 | -2.514625 |
| C | -0.814404 | 0.902702 | -4.890395 |
| C | -2.742146 | 1.710309 | -3.686387 |
| C | -1.077317 | 0.372962 | -2.543859 |
| C | -0.351143 | 0.285125 | -3.727983 |
| C | -2.012962 | 1.618533 | -4.867167 |
| H | -3.663408 | 2.297928 | -3.661321 |
| H | -0.682985 | -0.105490 | -1.642723 |
| H | 0.593892 | -0.264877 | -3.731903 |
| H | -2.376185 | 2.115713 | -5.770622 |
| H | -0.236338 | 0.834386 | -5.816568 |
| O | -1.958092 | 0.272154 | 2.455589 |
| H | -0.957720 | 0.447569 | 2.348392 |
| C | 2.058522 | -3.677905 | 0.184711 |
| C | -4.758950 | -0.367745 | -1.539467 |
| C | -3.810841 | -1.286537 | -1.123817 |
| O | -3.442057 | -1.406512 | 0.121235 |
| Si | -3.798383 | -2.410306 | 1.487666 |
| C | -4.667314 | -3.923175 | 0.798375 |
| C | -4.964645 | -1.464468 | 2.600095 |
| C | -2.167412 | -2.805313 | 2.289001 |
| O | -3.144235 | -1.977448 | -2.036868 |
| C | -2.059354 | -2.816759 | -1.649869 |
| H | -5.479116 | -3.641491 | 0.102986 |
| H | -5.126636 | -4.487635 | 1.630673 |
| H | -3.987921 | -4.620445 | 0.277884 |
| H | -5.090323 | -2.023394 | 3.545985 |
| H | -5.963068 | -1.340571 | 2.146869 |
| H | -4.563909 | -0.468234 | 2.851637 |
| H | -1.352718 | -2.701755 | 1.551296 |
| H | -1.955997 | -2.088913 | 3.098577 |
| H | -2.168642 | -3.832728 | 2.693710 |
| H | -2.437040 | -3.731334 | -1.162195 |
| H | -1.353435 | -2.289475 | -0.988991 |
| H | -1.561835 | -3.092087 | -2.590302 |
| C | 1.115188 | 3.457886 | 0.158659 |
| C | 0.333326 | 4.082583 | 1.138615 |
| C | -0.910887 | 4.617595 | 0.821355 |
| C | -1.371245 | 4.499676 | -0.486458 |
| C | -0.627504 | 3.869284 | -1.479942 |
| C | 0.618452 | 3.355801 | -1.149406 |
| H | 0.693704 | 4.119301 | 2.169388 |
| H | -1.537554 | 5.094332 | 1.576448 |
| N | -2.694302 | 5.024236 | -0.821857 |
| H | -1.023824 | 3.783184 | -2.492573 |
| H | 1.212605 | 2.857035 | -1.917820 |
| C | 1.652858 | -3.957431 | 1.496775 |
| C | 0.543198 | -4.756361 | 1.739535 |
| C | -0.173318 | -5.257005 | 0.656001 |
| C | 0.222917 | -5.027011 | -0.656678 |
| C | 1.343977 | -4.238682 | -0.882741 |
| H | 2.200841 | -3.525838 | 2.336285 |
| H | 0.207409 | -4.967590 | 2.754966 |
| N | -1.413818 | -5.999821 | 0.899597 |
| H | -0.358846 | -5.441498 | -1.480599 |
| H | 1.649417 | -4.015555 | -1.908334 |
| O | -3.238995 | 4.583443 | -1.819525 |
| O | -3.187245 | 5.845409 | -0.082963 |
| O | -2.111138 | -6.260890 | -0.061958 |
| O | -1.687234 | -6.293831 | 2.042674 |
| C | 4.691099 | 3.047479 | 1.427581 |
| C | 4.944289 | 1.681620 | 1.106997 |
| C | 5.693673 | 3.802365 | 2.095750 |
| C | 6.886796 | 3.226900 | 2.458282 |
| H | 5.492072 | 4.852873 | 2.326742 |
| H | 7.647875 | 3.816256 | 2.977152 |
| C | 6.180191 | 1.109270 | 1.516686 |
| C | 7.124907 | 1.861093 | 2.173463 |
| H | 6.371047 | 0.053525 | 1.311440 |
| H | 8.065950 | 1.398438 | 2.484035 |
| C | 5.125397 | -0.864628 | -0.953002 |
| C | 5.195278 | -2.219144 | -1.391073 |
| C | 6.053351 | 0.063852 | -1.504869 |
| C | 7.023365 | -0.342685 | -2.389506 |
| H | 5.988108 | 1.116708 | -1.225493 |
| H | 7.723309 | 0.391426 | -2.798517 |
| C | 6.218696 | -2.613023 | -2.296765 |
| C | 7.120815 | -1.699245 | -2.781733 |
| H | 6.266204 | -3.660548 | -2.610012 |
| H | 7.902226 | -2.011158 | -3.480220 |
| C | -5.174016 | -0.337324 | -2.984765 |
| H | -4.346804 | -0.604315 | -3.658942 |
| H | -6.004610 | -1.046064 | -3.170336 |
| H | -5.541218 | 0.666793 | -3.262195 |
| C | -5.734282 | 0.198409 | -0.539374 |
| H | -6.626723 | -0.451769 | -0.446564 |
| H | -5.293799 | 0.310902 | 0.462040 |
| H | -6.098579 | 1.189722 | -0.862581 |
| Charge: | 0 |
| Multiplicity: | 1 |