| Title: | Mannich_R_initial_TS148_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490314 |
| 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_initial_TS148_0 | |||
| C | -3.032248 | 2.233251 | 0.728132 |
| H | -4.787633 | 3.450332 | 0.785356 |
| C | -3.695299 | 3.436635 | 0.719800 |
| C | -0.889389 | 3.403498 | 0.460207 |
| C | -1.612293 | 2.236209 | 0.628670 |
| C | 1.405021 | 2.573749 | 0.932540 |
| C | 0.558568 | 3.317171 | 0.130340 |
| C | 3.303428 | 3.093169 | -0.444477 |
| C | 2.792989 | 2.416964 | 0.639168 |
| H | 4.370738 | 3.020235 | -0.672641 |
| O | 0.896838 | 1.951113 | 2.035322 |
| O | -0.976022 | 1.035044 | 0.621107 |
| P | 0.016262 | 0.565755 | 1.872951 |
| O | 0.872644 | -0.496767 | 1.190586 |
| O | -0.711606 | 0.299705 | 3.129292 |
| H | -0.149191 | -1.277339 | -0.069795 |
| H | 0.151655 | 2.081445 | -4.816956 |
| C | -0.017384 | 1.341940 | -4.029723 |
| C | -0.429776 | -0.536636 | -1.985741 |
| C | 0.963322 | 1.125555 | -3.068173 |
| C | -1.218136 | 0.634473 | -3.966132 |
| C | -1.420935 | -0.284248 | -2.940476 |
| C | 0.779037 | 0.196923 | -2.037128 |
| H | 1.901173 | 1.686158 | -3.081480 |
| H | -2.009761 | 0.812567 | -4.698523 |
| H | -2.379429 | -0.804364 | -2.870391 |
| N | -0.626135 | -1.484486 | -0.958126 |
| C | -1.387314 | -2.588584 | -1.047035 |
| H | -2.029711 | -2.637266 | -1.929874 |
| C | -1.969572 | -3.163558 | 0.185153 |
| C | -3.076242 | -4.376815 | 2.456547 |
| C | -3.130466 | -3.944371 | 0.083318 |
| C | -1.388241 | -2.969878 | 1.446128 |
| C | -1.943952 | -3.570771 | 2.572493 |
| C | -3.672493 | -4.559125 | 1.208525 |
| H | -3.630170 | -4.057134 | -0.882799 |
| H | -0.497506 | -2.348608 | 1.573561 |
| H | -1.486445 | -3.393055 | 3.549116 |
| H | -4.586245 | -5.151462 | 1.115583 |
| H | -3.513978 | -4.844234 | 3.342668 |
| O | 1.792977 | 0.007037 | -1.178161 |
| H | 1.494815 | -0.186477 | -0.239959 |
| C | 3.636404 | 1.447281 | 1.382047 |
| C | -0.311385 | -4.322843 | -1.732417 |
| C | 0.592955 | -3.554563 | -2.483116 |
| O | 1.625890 | -2.964623 | -1.996025 |
| Si | 3.200479 | -3.166886 | -1.266159 |
| C | 4.230378 | -1.875547 | -2.126459 |
| C | 3.734227 | -4.897185 | -1.744601 |
| C | 3.090683 | -2.939825 | 0.575114 |
| O | 0.288225 | -3.290785 | -3.736951 |
| C | 1.099078 | -2.399030 | -4.491377 |
| H | 4.332732 | -2.091336 | -3.204513 |
| H | 5.244870 | -1.834652 | -1.690715 |
| H | 3.745772 | -0.892602 | -2.002165 |
| H | 3.683955 | -5.051103 | -2.837351 |
| H | 3.124532 | -5.675082 | -1.254800 |
| H | 4.783418 | -5.055352 | -1.434377 |
| H | 2.546341 | -2.021795 | 0.860708 |
| H | 4.116416 | -2.869771 | 0.981977 |
| H | 2.606236 | -3.798004 | 1.069900 |
| H | 2.125932 | -2.790473 | -4.575881 |
| H | 1.114589 | -1.399903 | -4.028198 |
| H | 0.632613 | -2.349976 | -5.483422 |
| C | -3.779835 | 0.948676 | 0.790624 |
| C | -3.648333 | 0.088705 | 1.889640 |
| C | -4.414738 | -1.068660 | 1.967966 |
| C | -5.271038 | -1.381973 | 0.917502 |
| C | -5.391207 | -0.570138 | -0.205359 |
| C | -4.652468 | 0.607474 | -0.251917 |
| H | -2.930548 | 0.320273 | 2.682139 |
| H | -4.341395 | -1.736962 | 2.826405 |
| N | -6.062260 | -2.613167 | 0.985986 |
| H | -6.062402 | -0.858636 | -1.015508 |
| H | -4.742601 | 1.272359 | -1.115430 |
| C | 4.493864 | 0.616057 | 0.643658 |
| C | 5.260474 | -0.359165 | 1.263928 |
| C | 5.159290 | -0.509544 | 2.641885 |
| C | 4.344959 | 0.315794 | 3.410547 |
| C | 3.584432 | 1.291669 | 2.775600 |
| H | 4.524724 | 0.707155 | -0.443701 |
| H | 5.913842 | -1.019886 | 0.693023 |
| N | 5.909068 | -1.591927 | 3.290529 |
| H | 4.300836 | 0.176929 | 4.491487 |
| H | 2.927529 | 1.927434 | 3.369787 |
| O | -6.247991 | -3.105808 | 2.077395 |
| O | -6.472579 | -3.077552 | -0.058919 |
| O | 6.393597 | -2.445452 | 2.572631 |
| O | 5.994670 | -1.577605 | 4.497522 |
| C | -2.993010 | 4.669884 | 0.678342 |
| C | -1.573637 | 4.659859 | 0.563945 |
| C | -3.679018 | 5.912496 | 0.760560 |
| C | -2.989592 | 7.099985 | 0.752228 |
| H | -4.770312 | 5.904564 | 0.841964 |
| H | -3.526432 | 8.050156 | 0.821772 |
| C | -0.887649 | 5.906361 | 0.578241 |
| H | 0.203331 | 5.914707 | 0.527107 |
| C | -1.576385 | 7.091994 | 0.670624 |
| H | -1.027098 | 8.037544 | 0.688750 |
| C | 1.079593 | 3.911561 | -1.067801 |
| C | 2.477431 | 3.836102 | -1.322554 |
| C | 0.252868 | 4.527072 | -2.048827 |
| C | 0.791535 | 5.070613 | -3.190228 |
| H | -0.827945 | 4.547228 | -1.902029 |
| H | 0.132670 | 5.528569 | -3.933447 |
| C | 3.010805 | 4.429281 | -2.500244 |
| C | 2.188568 | 5.036759 | -3.416660 |
| H | 4.090314 | 4.374847 | -2.672167 |
| H | 2.606223 | 5.482256 | -4.323933 |
| C | -1.334803 | -5.121158 | -2.508460 |
| H | -0.864233 | -5.991517 | -3.003243 |
| H | -2.105514 | -5.513797 | -1.826064 |
| H | -1.828047 | -4.525016 | -3.292889 |
| C | 0.213276 | -4.985928 | -0.480755 |
| H | 0.900468 | -5.817301 | -0.725573 |
| H | 0.738670 | -4.279236 | 0.177760 |
| H | -0.619407 | -5.410994 | 0.101360 |
| Charge: | 0 |
| Multiplicity: | 1 |