| Title: | Mannich_S_initial_TS50_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489947 |
| 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_TS50_0 | |||
| C | 1.730996 | 3.241613 | -0.328905 |
| H | 2.065913 | 5.224906 | 0.393907 |
| C | 2.495911 | 4.229681 | 0.244677 |
| C | 3.618207 | 1.674146 | -0.141266 |
| C | 2.320908 | 1.960274 | -0.526112 |
| C | 3.402141 | -0.762627 | 0.187604 |
| C | 4.128054 | 0.289239 | -0.342646 |
| C | 4.977023 | -2.379943 | -0.632177 |
| C | 3.804451 | -2.122444 | 0.041496 |
| H | 5.325489 | -3.412278 | -0.733509 |
| O | 2.244112 | -0.495548 | 0.860394 |
| O | 1.553510 | 0.964992 | -1.065082 |
| P | 0.891274 | -0.118598 | -0.005180 |
| O | 0.373339 | -1.277110 | -0.781395 |
| O | 0.006378 | 0.652558 | 0.947066 |
| H | -1.655917 | 1.138445 | 0.773797 |
| H | -3.555525 | 3.518226 | 5.802599 |
| C | -3.359551 | 3.071481 | 4.823717 |
| C | -2.843643 | 1.895419 | 2.336758 |
| C | -2.253550 | 2.250296 | 4.652832 |
| C | -4.204099 | 3.340813 | 3.743715 |
| C | -3.932173 | 2.762024 | 2.510815 |
| C | -1.962725 | 1.652869 | 3.415592 |
| H | -1.571046 | 2.035011 | 5.478618 |
| H | -5.059928 | 4.011266 | 3.854617 |
| H | -4.556694 | 3.003313 | 1.646143 |
| N | -2.636956 | 1.288509 | 1.070211 |
| C | -3.622873 | 0.792024 | 0.318082 |
| H | -4.630127 | 1.047245 | 0.655296 |
| C | -3.476802 | 0.706213 | -1.150693 |
| C | -3.283868 | 0.684976 | -3.943178 |
| C | -4.558183 | 1.121881 | -1.939749 |
| C | -2.308352 | 0.256393 | -1.773145 |
| C | -2.214509 | 0.247383 | -3.161116 |
| C | -4.457904 | 1.123268 | -3.329017 |
| H | -5.472150 | 1.486291 | -1.462185 |
| H | -1.468953 | -0.127536 | -1.190954 |
| H | -1.289656 | -0.104384 | -3.625542 |
| H | -5.295043 | 1.485081 | -3.931476 |
| H | -3.202395 | 0.690211 | -5.034069 |
| O | -0.894786 | 0.851355 | 3.365067 |
| H | -0.508580 | 0.721169 | 2.454613 |
| C | 2.958961 | -3.231092 | 0.552776 |
| C | -3.897740 | -1.248654 | 1.070317 |
| C | -4.278700 | -1.806191 | -0.150867 |
| O | -3.466486 | -2.344062 | -1.002953 |
| Si | -2.503770 | -3.729626 | -1.416896 |
| C | -1.510777 | -4.333114 | 0.035705 |
| C | -1.418359 | -3.142377 | -2.802034 |
| C | -3.751075 | -5.022709 | -1.955251 |
| O | -5.534344 | -1.650965 | -0.546024 |
| C | -5.915132 | -2.050970 | -1.852828 |
| H | -0.702415 | -3.620824 | 0.273674 |
| H | -1.047299 | -5.294274 | -0.254611 |
| H | -2.116200 | -4.519213 | 0.938563 |
| H | -0.855925 | -3.998163 | -3.218693 |
| H | -0.691077 | -2.411084 | -2.403518 |
| H | -2.001681 | -2.680885 | -3.617025 |
| H | -3.229971 | -5.968705 | -2.190504 |
| H | -4.483208 | -5.241464 | -1.157055 |
| H | -4.301566 | -4.711319 | -2.860164 |
| H | -5.922728 | -3.150019 | -1.934025 |
| H | -5.241728 | -1.620975 | -2.610767 |
| H | -6.933465 | -1.664306 | -1.993353 |
| C | 0.308295 | 3.487782 | -0.679926 |
| C | -0.570245 | 3.960473 | 0.304394 |
| C | -1.909501 | 4.192144 | 0.013946 |
| C | -2.357782 | 3.964514 | -1.282099 |
| C | -1.507536 | 3.517907 | -2.288736 |
| C | -0.177947 | 3.263209 | -1.975617 |
| H | -0.206024 | 4.109942 | 1.324106 |
| H | -2.604387 | 4.526713 | 0.785253 |
| N | -3.775917 | 4.160667 | -1.589285 |
| H | -1.900467 | 3.347904 | -3.291853 |
| H | 0.494680 | 2.879571 | -2.745690 |
| C | 2.718472 | -4.344272 | -0.266264 |
| C | 1.929164 | -5.400397 | 0.170619 |
| C | 1.369785 | -5.332413 | 1.441424 |
| C | 1.593910 | -4.248709 | 2.284451 |
| C | 2.389469 | -3.201686 | 1.835089 |
| H | 3.132573 | -4.367230 | -1.277436 |
| H | 1.723489 | -6.261462 | -0.466083 |
| N | 0.477031 | -6.411392 | 1.884000 |
| H | 1.137865 | -4.230902 | 3.274893 |
| H | 2.563349 | -2.344338 | 2.486755 |
| O | -4.088598 | 4.330586 | -2.746300 |
| O | -4.563523 | 4.125803 | -0.662348 |
| O | 0.031155 | -6.350685 | 3.008596 |
| O | 0.226392 | -7.295784 | 1.090211 |
| C | 3.826062 | 3.988527 | 0.675373 |
| C | 4.391066 | 2.691067 | 0.510456 |
| C | 4.589051 | 5.009727 | 1.305800 |
| C | 5.850432 | 4.753826 | 1.783167 |
| H | 4.145353 | 6.004173 | 1.414173 |
| H | 6.427095 | 5.544620 | 2.270926 |
| C | 5.688842 | 2.451046 | 1.043647 |
| C | 6.397764 | 3.454174 | 1.659820 |
| H | 6.121690 | 1.451685 | 0.968172 |
| H | 7.391840 | 3.244108 | 2.064519 |
| C | 5.305751 | 0.005340 | -1.107942 |
| C | 5.745756 | -1.344587 | -1.222086 |
| C | 6.042243 | 1.013523 | -1.791214 |
| C | 7.173609 | 0.701107 | -2.505872 |
| H | 5.695590 | 2.048105 | -1.750330 |
| H | 7.721447 | 1.492359 | -3.025388 |
| C | 6.928685 | -1.635092 | -1.956712 |
| C | 7.632987 | -0.636099 | -2.581450 |
| H | 7.262046 | -2.675268 | -2.024054 |
| H | 8.538663 | -0.870382 | -3.147740 |
| C | -4.966527 | -0.977300 | 2.107695 |
| H | -5.917509 | -0.653180 | 1.657321 |
| H | -5.168107 | -1.888899 | 2.701745 |
| H | -4.627532 | -0.199378 | 2.812417 |
| C | -2.533391 | -1.582226 | 1.607656 |
| H | -2.539043 | -2.557756 | 2.127242 |
| H | -1.760053 | -1.608955 | 0.824151 |
| H | -2.217584 | -0.834300 | 2.350159 |
| Charge: | 0 |
| Multiplicity: | 1 |