| Title: | Mannich_S_second_TS188 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490233 |
| 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_TS188 | |||
| C | 3.140581 | 2.565638 | 0.963150 |
| H | 4.282593 | 4.214985 | 1.705015 |
| C | 4.295300 | 3.164026 | 1.399837 |
| C | 4.369299 | 0.471397 | 0.522280 |
| C | 3.188950 | 1.198120 | 0.553642 |
| C | 3.388887 | -1.787188 | 0.237734 |
| C | 4.355145 | -0.869351 | -0.134458 |
| C | 4.042296 | -3.345004 | -1.476927 |
| C | 3.178891 | -3.015220 | -0.462045 |
| H | 3.908135 | -4.285238 | -2.021088 |
| O | 2.563136 | -1.500004 | 1.276325 |
| O | 2.035469 | 0.644074 | 0.114686 |
| P | 1.245883 | -0.528812 | 1.016744 |
| O | 0.309042 | -1.140410 | 0.008491 |
| O | 0.790372 | -0.031281 | 2.337143 |
| H | -1.163794 | -0.342560 | 0.218666 |
| H | -4.510904 | -0.226404 | 4.996452 |
| C | -4.019598 | -0.129312 | 4.024533 |
| C | -2.737666 | 0.099557 | 1.543471 |
| C | -3.282979 | -1.198945 | 3.517052 |
| C | -4.113187 | 1.057924 | 3.301965 |
| C | -3.465443 | 1.169079 | 2.071031 |
| C | -2.640166 | -1.097942 | 2.281329 |
| H | -3.202590 | -2.135041 | 4.078647 |
| H | -4.668350 | 1.910654 | 3.700476 |
| H | -3.485428 | 2.120661 | 1.531832 |
| N | -2.060190 | 0.199782 | 0.313309 |
| C | -2.544636 | 0.886347 | -0.723272 |
| H | -3.491210 | 1.394245 | -0.529024 |
| C | -1.685587 | 1.597189 | -1.688782 |
| C | -0.125114 | 3.123828 | -3.439699 |
| C | -2.229743 | 2.715766 | -2.338479 |
| C | -0.349679 | 1.247535 | -1.927059 |
| C | 0.421694 | 2.012349 | -2.797554 |
| C | -1.454828 | 3.477427 | -3.207513 |
| H | -3.262405 | 3.013032 | -2.133954 |
| H | 0.094866 | 0.383350 | -1.427779 |
| H | 1.467433 | 1.737397 | -2.958409 |
| H | -1.886931 | 4.358929 | -3.687992 |
| H | 0.490371 | 3.725095 | -4.115388 |
| O | -1.959572 | -2.101547 | 1.720132 |
| H | -2.008721 | -2.922105 | 2.239495 |
| C | 1.930083 | -3.768724 | -0.178167 |
| C | -3.417179 | -0.589776 | -2.161789 |
| C | -4.343165 | -1.065357 | -1.238231 |
| O | -5.553455 | -0.602734 | -1.096782 |
| Si | -6.700535 | 0.547309 | -0.544264 |
| C | -8.147966 | 0.262158 | -1.687894 |
| C | -6.047974 | 2.291915 | -0.712283 |
| C | -7.100753 | 0.128720 | 1.229616 |
| O | -3.983404 | -2.067464 | -0.468198 |
| C | -4.865781 | -2.590865 | 0.510388 |
| H | -8.501456 | -0.781979 | -1.628802 |
| H | -7.870955 | 0.468746 | -2.736536 |
| H | -8.992850 | 0.922580 | -1.422298 |
| H | -5.714576 | 2.517675 | -1.739679 |
| H | -5.226048 | 2.536334 | -0.019226 |
| H | -6.875820 | 2.988080 | -0.480578 |
| H | -6.211683 | 0.222321 | 1.878251 |
| H | -7.870910 | 0.822352 | 1.614293 |
| H | -7.495972 | -0.897852 | 1.322596 |
| H | -4.377355 | -3.494241 | 0.898196 |
| H | -5.834656 | -2.852213 | 0.055303 |
| H | -5.012704 | -1.863732 | 1.325319 |
| C | 1.835282 | 3.272470 | 0.826487 |
| C | 0.737059 | 2.867995 | 1.598616 |
| C | -0.528331 | 3.377104 | 1.346190 |
| C | -0.686074 | 4.316519 | 0.330698 |
| C | 0.396677 | 4.793096 | -0.402084 |
| C | 1.658315 | 4.261515 | -0.148592 |
| H | 0.856299 | 2.083030 | 2.348877 |
| H | -1.387517 | 3.026224 | 1.918208 |
| N | -2.032077 | 4.776038 | -0.012302 |
| H | 0.236624 | 5.533834 | -1.185962 |
| H | 2.510683 | 4.580803 | -0.754652 |
| C | 1.018469 | -3.977061 | -1.221428 |
| C | -0.267877 | -4.432240 | -0.965494 |
| C | -0.633915 | -4.671483 | 0.354623 |
| C | 0.272944 | -4.553441 | 1.405438 |
| C | 1.558889 | -4.115010 | 1.129200 |
| H | 1.294182 | -3.689925 | -2.239113 |
| H | -1.006307 | -4.535200 | -1.761264 |
| N | -2.029553 | -4.970319 | 0.650740 |
| H | -0.038091 | -4.774010 | 2.427353 |
| H | 2.265972 | -3.976204 | 1.948337 |
| O | -2.144192 | 5.711486 | -0.772249 |
| O | -2.978657 | 4.173944 | 0.466204 |
| O | -2.409446 | -4.831149 | 1.807922 |
| O | -2.757074 | -5.309786 | -0.252574 |
| C | 5.506820 | 2.426906 | 1.511786 |
| C | 5.545770 | 1.065778 | 1.087838 |
| C | 6.678970 | 3.020309 | 2.054804 |
| C | 7.837310 | 2.296239 | 2.198876 |
| H | 6.637822 | 4.067967 | 2.368876 |
| H | 8.730350 | 2.762891 | 2.624003 |
| C | 6.754401 | 0.337981 | 1.270795 |
| C | 7.868064 | 0.935475 | 1.811044 |
| H | 6.786588 | -0.715676 | 0.983646 |
| H | 8.783243 | 0.352560 | 1.948755 |
| C | 5.210960 | -1.190678 | -1.244554 |
| C | 5.081002 | -2.463217 | -1.877663 |
| C | 6.161053 | -0.276610 | -1.782310 |
| C | 6.972373 | -0.627928 | -2.835036 |
| H | 6.242040 | 0.723780 | -1.354995 |
| H | 7.693008 | 0.096073 | -3.226026 |
| C | 5.945000 | -2.803393 | -2.954686 |
| C | 6.879188 | -1.912119 | -3.421223 |
| H | 5.840787 | -3.790266 | -3.416388 |
| H | 7.535901 | -2.183432 | -4.252548 |
| C | -2.208561 | -1.461174 | -2.417191 |
| H | -1.683838 | -1.736237 | -1.486672 |
| H | -2.501544 | -2.400231 | -2.924743 |
| H | -1.492322 | -0.936366 | -3.070029 |
| C | -3.943678 | 0.209328 | -3.328936 |
| H | -4.435838 | -0.454871 | -4.065501 |
| H | -4.677202 | 0.974218 | -3.028226 |
| H | -3.119117 | 0.723898 | -3.847288 |
| Charge: | 0 |
| Multiplicity: | 1 |