| Title: | Mannich_R_second_TS40 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490467 |
| 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_TS40 | |||
| C | 3.156263 | -2.140302 | -1.275061 |
| H | 4.581090 | -3.495619 | -2.114655 |
| C | 4.378288 | -2.462752 | -1.814984 |
| C | 3.923600 | 0.170147 | -0.910537 |
| C | 2.926749 | -0.789494 | -0.881768 |
| C | 2.538761 | 2.178703 | -0.469186 |
| C | 3.678547 | 1.450472 | -0.188186 |
| C | 2.947646 | 3.710956 | 1.334324 |
| C | 2.125311 | 3.292855 | 0.315473 |
| H | 2.658692 | 4.574337 | 1.941353 |
| O | 1.738436 | 1.785169 | -1.505256 |
| O | 1.698600 | -0.469695 | -0.390008 |
| P | 0.704208 | 0.532056 | -1.269838 |
| O | -0.344405 | 0.910381 | -0.232631 |
| O | 0.307987 | -0.035687 | -2.579026 |
| H | -0.961585 | -0.603544 | 0.409686 |
| H | 1.831558 | -2.353745 | 5.230857 |
| C | 1.183901 | -2.146112 | 4.374348 |
| C | -0.458481 | -1.586690 | 2.181564 |
| C | 1.159570 | -0.869584 | 3.825724 |
| C | 0.396249 | -3.160012 | 3.825361 |
| C | -0.406904 | -2.874499 | 2.727904 |
| C | 0.345095 | -0.559286 | 2.728397 |
| H | 1.773897 | -0.062864 | 4.233017 |
| H | 0.419694 | -4.173006 | 4.234983 |
| H | -1.003570 | -3.664973 | 2.265014 |
| N | -1.286051 | -1.333606 | 1.061999 |
| C | -2.506954 | -1.845878 | 0.870984 |
| H | -2.802260 | -2.613957 | 1.589949 |
| C | -3.011324 | -2.070574 | -0.499646 |
| C | -3.952581 | -2.646917 | -3.074288 |
| C | -3.931371 | -3.108259 | -0.702967 |
| C | -2.563991 | -1.328287 | -1.598868 |
| C | -3.029092 | -1.619224 | -2.877979 |
| C | -4.399628 | -3.394053 | -1.982926 |
| H | -4.256803 | -3.717322 | 0.143965 |
| H | -1.827712 | -0.531416 | -1.486996 |
| H | -2.641041 | -1.045312 | -3.723767 |
| H | -5.102279 | -4.218958 | -2.130888 |
| H | -4.308262 | -2.881420 | -4.081759 |
| O | 0.338402 | 0.714285 | 2.307755 |
| H | 0.065436 | 0.835540 | 1.358113 |
| C | 0.787156 | 3.901793 | 0.110864 |
| C | -3.844889 | -0.408843 | 1.808116 |
| C | -4.860542 | -0.448299 | 0.846582 |
| O | -4.895075 | 0.242564 | -0.241310 |
| Si | -4.826574 | 1.790432 | -1.033249 |
| C | -6.118843 | 1.592441 | -2.367857 |
| C | -3.150195 | 2.080026 | -1.780517 |
| C | -5.337819 | 3.044281 | 0.250053 |
| O | -5.813909 | -1.355904 | 0.978302 |
| C | -6.815085 | -1.460233 | -0.023379 |
| H | -6.152416 | 2.495540 | -3.003470 |
| H | -7.127734 | 1.436338 | -1.947525 |
| H | -5.874972 | 0.731366 | -3.015361 |
| H | -2.966894 | 1.395968 | -2.626331 |
| H | -2.299461 | 1.979407 | -1.084005 |
| H | -3.146004 | 3.113113 | -2.175536 |
| H | -6.277058 | 2.742828 | 0.747378 |
| H | -5.509610 | 4.025225 | -0.228916 |
| H | -4.569167 | 3.190634 | 1.026425 |
| H | -6.366680 | -1.628716 | -1.014464 |
| H | -7.435093 | -0.548591 | -0.043578 |
| H | -7.430795 | -2.322005 | 0.266575 |
| C | 2.128662 | -3.165508 | -0.948814 |
| C | 0.806133 | -3.063119 | -1.406516 |
| C | -0.160780 | -3.956139 | -0.961118 |
| C | 0.209229 | -4.963063 | -0.074600 |
| C | 1.523073 | -5.129485 | 0.347641 |
| C | 2.477018 | -4.217768 | -0.090331 |
| H | 0.526784 | -2.256685 | -2.091573 |
| H | -1.197545 | -3.870937 | -1.289286 |
| N | -0.823479 | -5.842930 | 0.477297 |
| H | 1.776179 | -5.935438 | 1.037748 |
| H | 3.503903 | -4.293887 | 0.276993 |
| C | -0.075560 | 4.014894 | 1.210509 |
| C | -1.348385 | 4.553166 | 1.066217 |
| C | -1.760116 | 4.956347 | -0.199829 |
| C | -0.930519 | 4.851813 | -1.313076 |
| C | 0.345387 | 4.328451 | -1.149702 |
| H | 0.244142 | 3.633016 | 2.183321 |
| H | -2.028220 | 4.644142 | 1.914390 |
| N | -3.117110 | 5.480168 | -0.365911 |
| H | -1.288509 | 5.177293 | -2.290612 |
| H | 1.004962 | 4.236605 | -2.014388 |
| O | -1.969096 | -5.429614 | 0.481946 |
| O | -0.481218 | -6.917143 | 0.917810 |
| O | -3.714108 | 5.833148 | 0.628466 |
| O | -3.579343 | 5.515116 | -1.490644 |
| C | 5.380762 | -1.477094 | -2.021389 |
| C | 5.158315 | -0.146101 | -1.563705 |
| C | 6.608110 | -1.794260 | -2.665198 |
| C | 7.569084 | -0.833453 | -2.864672 |
| H | 6.770663 | -2.820774 | -3.007952 |
| H | 8.506973 | -1.088056 | -3.366110 |
| C | 6.167398 | 0.828732 | -1.795766 |
| H | 5.995081 | 1.857468 | -1.469821 |
| C | 7.339683 | 0.494404 | -2.430335 |
| H | 8.099302 | 1.261213 | -2.606653 |
| C | 4.502016 | 1.855468 | 0.917283 |
| C | 4.148513 | 3.026315 | 1.649613 |
| C | 5.636299 | 1.114147 | 1.354173 |
| C | 6.402140 | 1.544477 | 2.411185 |
| H | 5.897324 | 0.184242 | 0.847421 |
| H | 7.267589 | 0.954445 | 2.725880 |
| C | 4.968114 | 3.454429 | 2.730095 |
| C | 6.077627 | 2.736703 | 3.100991 |
| H | 4.688089 | 4.363634 | 3.270936 |
| H | 6.699350 | 3.071817 | 3.935858 |
| C | -4.089932 | -1.092620 | 3.136114 |
| H | -3.127568 | -1.300344 | 3.635035 |
| H | -4.677494 | -0.443951 | 3.813391 |
| H | -4.636706 | -2.041715 | 3.023406 |
| C | -2.989067 | 0.829328 | 1.869598 |
| H | -3.524051 | 1.648547 | 2.385449 |
| H | -2.069808 | 0.639342 | 2.442912 |
| H | -2.668117 | 1.186358 | 0.879816 |
| Charge: | 0 |
| Multiplicity: | 1 |