| Title: | Mannich_S_initial_TS417_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490097 |
| 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_TS417_0 | |||
| C | -2.413584 | -3.468286 | 0.074771 |
| H | -2.757165 | -5.239368 | 1.222647 |
| C | -3.170647 | -4.286854 | 0.876662 |
| C | -4.238683 | -1.819452 | 0.012372 |
| C | -2.981323 | -2.238746 | -0.374834 |
| C | -3.940630 | 0.632241 | -0.235467 |
| C | -4.725356 | -0.491383 | -0.450113 |
| C | -5.696405 | 2.092698 | -1.020127 |
| C | -4.433445 | 1.945655 | -0.500101 |
| H | -6.084653 | 3.097298 | -1.214855 |
| O | -2.702580 | 0.522291 | 0.316976 |
| O | -2.234726 | -1.435632 | -1.182912 |
| P | -1.421436 | -0.170212 | -0.484856 |
| O | -0.900226 | 0.688229 | -1.583081 |
| O | -0.529636 | -0.695246 | 0.611632 |
| H | 4.378067 | -1.686757 | 0.586661 |
| H | 1.372859 | 0.695780 | 4.922054 |
| C | 2.059612 | 0.392419 | 4.126659 |
| C | 3.792743 | -0.380513 | 2.089183 |
| C | 1.548893 | -0.202529 | 2.976074 |
| C | 3.432014 | 0.600576 | 4.271210 |
| C | 4.296065 | 0.196756 | 3.254917 |
| C | 2.408060 | -0.582015 | 1.937531 |
| H | 0.474654 | -0.348959 | 2.837597 |
| H | 3.834144 | 1.054341 | 5.180465 |
| H | 5.376420 | 0.314563 | 3.379209 |
| N | 4.642795 | -0.808080 | 1.036169 |
| C | 5.737596 | -0.161254 | 0.626319 |
| H | 6.038037 | 0.660593 | 1.278688 |
| C | 6.832155 | -0.876117 | -0.049810 |
| C | 8.990516 | -2.150362 | -1.299848 |
| C | 8.145201 | -0.437905 | 0.173882 |
| C | 6.609711 | -1.960321 | -0.909690 |
| C | 7.685598 | -2.589500 | -1.528769 |
| C | 9.219331 | -1.072993 | -0.444330 |
| H | 8.327821 | 0.406706 | 0.845525 |
| H | 5.600824 | -2.322637 | -1.118250 |
| H | 7.497485 | -3.432213 | -2.199231 |
| H | 10.238795 | -0.725723 | -0.255540 |
| H | 9.831396 | -2.650348 | -1.788702 |
| O | 1.983346 | -1.121878 | 0.795296 |
| H | 0.978006 | -1.024336 | 0.695332 |
| C | -3.593752 | 3.135390 | -0.199919 |
| C | 5.418491 | 1.421587 | -0.958244 |
| C | 4.042777 | 1.166361 | -0.995691 |
| O | 3.197525 | 1.704972 | -0.174679 |
| Si | 2.103904 | 3.069684 | -0.172053 |
| C | 1.449310 | 3.162468 | -1.921241 |
| C | 3.076200 | 4.600074 | 0.277201 |
| C | 0.879728 | 2.622488 | 1.145711 |
| O | 3.624639 | 0.223354 | -1.806230 |
| C | 2.243796 | -0.081340 | -2.012981 |
| H | 2.246667 | 2.931099 | -2.651593 |
| H | 1.095978 | 4.182418 | -2.153164 |
| H | 0.619024 | 2.445246 | -2.059675 |
| H | 2.364197 | 5.443322 | 0.354107 |
| H | 3.831701 | 4.862771 | -0.482798 |
| H | 3.580259 | 4.494948 | 1.253705 |
| H | 0.100940 | 3.400533 | 1.227315 |
| H | 0.386578 | 1.659671 | 0.931514 |
| H | 1.388142 | 2.535567 | 2.121835 |
| H | 2.188541 | -1.171550 | -2.122445 |
| H | 1.913362 | 0.406499 | -2.942063 |
| H | 1.617964 | 0.237942 | -1.174436 |
| C | -0.986240 | -3.740734 | -0.216608 |
| C | -0.109831 | -3.965768 | 0.853497 |
| C | 1.262281 | -3.994112 | 0.654238 |
| C | 1.747214 | -3.813231 | -0.637218 |
| C | 0.899475 | -3.684435 | -1.735684 |
| C | -0.469864 | -3.648229 | -1.517098 |
| H | -0.507690 | -4.024067 | 1.869431 |
| H | 1.956820 | -4.081348 | 1.489328 |
| N | 3.175726 | -3.619471 | -0.827235 |
| H | 1.315753 | -3.569182 | -2.737050 |
| H | -1.145761 | -3.491251 | -2.359125 |
| C | -4.003381 | 4.070332 | 0.760269 |
| C | -3.221453 | 5.184789 | 1.052243 |
| C | -2.026194 | 5.351885 | 0.361133 |
| C | -1.613829 | 4.456104 | -0.619474 |
| C | -2.394255 | 3.342566 | -0.893656 |
| H | -4.937603 | 3.907396 | 1.304576 |
| H | -3.516712 | 5.910164 | 1.811478 |
| N | -1.154229 | 6.486761 | 0.689416 |
| H | -0.682122 | 4.634381 | -1.152230 |
| H | -2.054910 | 2.607984 | -1.628483 |
| O | 3.591046 | -3.436495 | -1.953850 |
| O | 3.889425 | -3.606002 | 0.161790 |
| O | -0.034337 | 6.490282 | 0.214668 |
| O | -1.592322 | 7.347073 | 1.419286 |
| C | -4.467591 | -3.906221 | 1.309120 |
| C | -4.995717 | -2.642111 | 0.915065 |
| C | -5.221438 | -4.742511 | 2.177843 |
| C | -6.435954 | -4.335008 | 2.671051 |
| H | -4.806624 | -5.715748 | 2.458013 |
| H | -7.005637 | -4.983460 | 3.342489 |
| C | -6.240251 | -2.236001 | 1.474031 |
| C | -6.939532 | -3.058777 | 2.324447 |
| H | -6.640119 | -1.250559 | 1.229890 |
| H | -7.891858 | -2.719932 | 2.742084 |
| C | -5.992372 | -0.338476 | -1.107015 |
| C | -6.489409 | 0.969346 | -1.369799 |
| C | -6.771067 | -1.450083 | -1.536391 |
| C | -7.985341 | -1.269162 | -2.153907 |
| H | -6.388664 | -2.461018 | -1.380706 |
| H | -8.561035 | -2.139590 | -2.481227 |
| C | -7.755317 | 1.126312 | -1.997810 |
| C | -8.493518 | 0.032919 | -2.378186 |
| H | -8.126028 | 2.139049 | -2.183988 |
| H | -9.463577 | 0.163834 | -2.865779 |
| C | 6.228004 | 1.055018 | -2.180001 |
| H | 7.302187 | 0.998612 | -1.938459 |
| H | 5.923650 | 0.091491 | -2.612499 |
| H | 6.107647 | 1.831188 | -2.961094 |
| C | 5.914478 | 2.621794 | -0.192098 |
| H | 5.911106 | 3.534934 | -0.817450 |
| H | 5.311347 | 2.825484 | 0.706645 |
| H | 6.962857 | 2.463183 | 0.122331 |
| Charge: | 0 |
| Multiplicity: | 1 |