| Title: | Mannich_S_second_TS139 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490203 |
| 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_TS139 | |||
| C | -2.878363 | 3.143642 | 0.420681 |
| H | -3.245371 | 5.094715 | -0.376714 |
| C | -3.629966 | 4.077650 | -0.250799 |
| C | -4.609373 | 1.438323 | 0.005764 |
| C | -3.410347 | 1.827493 | 0.579958 |
| C | -4.091554 | -0.959270 | -0.235496 |
| C | -5.012159 | 0.008001 | 0.132599 |
| C | -5.570022 | -2.750636 | 0.387053 |
| C | -4.342384 | -2.355390 | -0.086401 |
| H | -5.788689 | -3.817068 | 0.500560 |
| O | -2.870529 | -0.575091 | -0.700563 |
| O | -2.679343 | 0.919999 | 1.278887 |
| P | -1.734319 | -0.165812 | 0.442584 |
| O | -1.437202 | -1.297010 | 1.356113 |
| O | -0.688745 | 0.599492 | -0.324916 |
| H | 4.036340 | 1.613375 | -0.498777 |
| H | 0.694039 | 0.183145 | -4.976607 |
| C | 1.467630 | 0.375237 | -4.227813 |
| C | 3.427670 | 0.846390 | -2.307613 |
| C | 1.095653 | 0.587449 | -2.903892 |
| C | 2.811304 | 0.415361 | -4.605880 |
| C | 3.785956 | 0.663791 | -3.643899 |
| C | 2.071850 | 0.826913 | -1.925816 |
| H | 0.049028 | 0.558090 | -2.589660 |
| H | 3.100627 | 0.268477 | -5.649384 |
| H | 4.837120 | 0.725124 | -3.939295 |
| N | 4.384858 | 1.069655 | -1.290315 |
| C | 5.609100 | 0.543951 | -1.243380 |
| H | 5.941423 | 0.067126 | -2.167819 |
| C | 6.672119 | 1.139422 | -0.414495 |
| C | 8.770701 | 2.206760 | 1.109923 |
| C | 8.007971 | 0.903100 | -0.770835 |
| C | 6.400977 | 1.937357 | 0.706362 |
| C | 7.445008 | 2.462555 | 1.461922 |
| C | 9.050499 | 1.431187 | -0.014952 |
| H | 8.233590 | 0.303530 | -1.656799 |
| H | 5.376330 | 2.184353 | 0.993892 |
| H | 7.215780 | 3.084814 | 2.331253 |
| H | 10.086060 | 1.239865 | -0.308933 |
| H | 9.587580 | 2.623071 | 1.706143 |
| O | 1.785469 | 1.018966 | -0.637793 |
| H | 0.793200 | 0.883131 | -0.457856 |
| C | -3.230786 | -3.313742 | -0.320917 |
| C | 5.511992 | -1.587569 | -0.505401 |
| C | 4.945123 | -1.145914 | 0.686879 |
| O | 3.694804 | -0.834115 | 0.802481 |
| Si | 2.238894 | -1.698980 | 1.287280 |
| C | 1.273348 | -2.234821 | -0.205045 |
| C | 1.395140 | -0.491435 | 2.414316 |
| C | 2.883388 | -3.224668 | 2.171220 |
| O | 5.741852 | -0.887784 | 1.713168 |
| C | 5.211183 | -0.281378 | 2.884099 |
| H | 1.096697 | -1.417764 | -0.919270 |
| H | 0.279445 | -2.542631 | 0.168166 |
| H | 1.745341 | -3.081835 | -0.731344 |
| H | 1.165635 | 0.434279 | 1.863110 |
| H | 2.023547 | -0.239281 | 3.285748 |
| H | 0.429935 | -0.910986 | 2.743643 |
| H | 3.389816 | -3.001682 | 3.126331 |
| H | 2.035811 | -3.900144 | 2.388665 |
| H | 3.583837 | -3.789143 | 1.528752 |
| H | 4.559506 | 0.571845 | 2.642609 |
| H | 6.082916 | 0.059989 | 3.458238 |
| H | 4.646485 | -1.022297 | 3.473882 |
| C | -1.466444 | 3.380794 | 0.815435 |
| C | -0.563549 | 3.814653 | -0.165905 |
| C | 0.804080 | 3.785021 | 0.060918 |
| C | 1.262455 | 3.331199 | 1.294927 |
| C | 0.388880 | 2.993653 | 2.326969 |
| C | -0.976658 | 3.024624 | 2.080435 |
| H | -0.936854 | 4.082144 | -1.157455 |
| H | 1.515502 | 4.035899 | -0.725468 |
| N | 2.686461 | 3.086477 | 1.465018 |
| H | 0.782575 | 2.657606 | 3.286616 |
| H | -1.669729 | 2.702601 | 2.858951 |
| C | -2.830514 | -4.158015 | 0.721932 |
| C | -1.701488 | -4.958671 | 0.599480 |
| C | -0.974859 | -4.908798 | -0.584900 |
| C | -1.370978 | -4.114648 | -1.657662 |
| C | -2.501641 | -3.320434 | -1.518664 |
| H | -3.374296 | -4.133712 | 1.669249 |
| H | -1.355788 | -5.586671 | 1.420968 |
| N | 0.282490 | -5.661041 | -0.678540 |
| H | -0.774868 | -4.101931 | -2.570461 |
| H | -2.802268 | -2.664587 | -2.337855 |
| O | 3.077747 | 2.625356 | 2.517832 |
| O | 3.424397 | 3.327759 | 0.523876 |
| O | 0.929558 | -5.558631 | -1.700756 |
| O | 0.615578 | -6.328602 | 0.277992 |
| C | -4.877924 | 3.741084 | -0.837516 |
| C | -5.353468 | 2.398748 | -0.756358 |
| C | -5.627388 | 4.706462 | -1.565141 |
| C | -6.782759 | 4.357248 | -2.219152 |
| H | -5.256387 | 5.735358 | -1.605514 |
| H | -7.348574 | 5.106785 | -2.779502 |
| C | -6.534372 | 2.063083 | -1.477218 |
| C | -7.229532 | 3.014484 | -2.184495 |
| H | -6.886912 | 1.029926 | -1.471056 |
| H | -8.133150 | 2.729403 | -2.730803 |
| C | -6.264418 | -0.410881 | 0.692044 |
| C | -6.553955 | -1.804497 | 0.778553 |
| C | -7.221344 | 0.505828 | 1.211758 |
| C | -8.414946 | 0.067131 | 1.733020 |
| H | -6.995917 | 1.574100 | 1.202191 |
| H | -9.132088 | 0.792238 | 2.128269 |
| C | -7.803699 | -2.226792 | 1.309975 |
| C | -8.720269 | -1.314442 | 1.771054 |
| H | -8.016770 | -3.299269 | 1.356987 |
| H | -9.676015 | -1.651325 | 2.182195 |
| C | 6.929536 | -2.095736 | -0.498370 |
| H | 7.384816 | -1.990517 | -1.499633 |
| H | 7.561019 | -1.571089 | 0.233069 |
| H | 6.948011 | -3.174943 | -0.252884 |
| C | 4.605742 | -2.177495 | -1.558884 |
| H | 4.431480 | -3.254082 | -1.367696 |
| H | 3.626408 | -1.680561 | -1.603603 |
| H | 5.067555 | -2.102120 | -2.559136 |
| Charge: | 0 |
| Multiplicity: | 1 |