| Title: | Mannich_S_initial_TS231_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490026 |
| 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_TS231_0 | |||
| C | 1.388844 | -3.602646 | -0.716896 |
| H | 1.774753 | -5.102136 | -2.191012 |
| C | 2.180421 | -4.252471 | -1.633170 |
| C | 3.253765 | -2.100722 | -0.158829 |
| C | 1.947495 | -2.514103 | 0.011594 |
| C | 3.098365 | 0.261840 | 0.567215 |
| C | 3.768151 | -0.947110 | 0.628804 |
| C | 4.851324 | 1.386825 | 1.771928 |
| C | 3.655856 | 1.462409 | 1.097215 |
| H | 5.297578 | 2.299939 | 2.177806 |
| O | 1.913483 | 0.346752 | -0.097062 |
| O | 1.145138 | -1.849263 | 0.896299 |
| P | 0.538405 | -0.380637 | 0.458128 |
| O | -0.001207 | 0.264918 | 1.684495 |
| O | -0.311070 | -0.530270 | -0.789737 |
| H | -1.388779 | 0.781527 | -1.268855 |
| H | 1.672943 | 5.292320 | -3.334823 |
| C | 0.949105 | 4.559090 | -2.968924 |
| C | -0.876100 | 2.666277 | -1.990339 |
| C | 1.245817 | 3.202491 | -3.021671 |
| C | -0.270311 | 4.981385 | -2.441419 |
| C | -1.162167 | 4.035060 | -1.948556 |
| C | 0.345404 | 2.231436 | -2.562887 |
| H | 2.186317 | 2.840999 | -3.443997 |
| H | -0.519675 | 6.043670 | -2.386448 |
| H | -2.101967 | 4.378060 | -1.514788 |
| N | -1.799292 | 1.690297 | -1.538679 |
| C | -3.124705 | 1.845331 | -1.432960 |
| H | -3.511694 | 2.757979 | -1.894556 |
| C | -4.007246 | 0.666502 | -1.586617 |
| C | -5.762785 | -1.492105 | -1.934001 |
| C | -5.291629 | 0.866434 | -2.113151 |
| C | -3.605719 | -0.631508 | -1.235968 |
| C | -4.487383 | -1.696097 | -1.405532 |
| C | -6.162286 | -0.205420 | -2.294472 |
| H | -5.608429 | 1.875410 | -2.393905 |
| H | -2.603645 | -0.823691 | -0.838781 |
| H | -4.176379 | -2.704849 | -1.130215 |
| H | -7.154622 | -0.033674 | -2.720909 |
| H | -6.436666 | -2.342820 | -2.068009 |
| O | 0.666133 | 0.949685 | -2.778106 |
| H | 0.311021 | 0.316763 | -2.105264 |
| C | 3.000506 | 2.771504 | 0.838680 |
| C | -3.596220 | 2.656606 | 0.526296 |
| C | -4.384216 | 1.602577 | 1.016410 |
| O | -3.906317 | 0.534996 | 1.555048 |
| Si | -3.405604 | -0.298486 | 2.999122 |
| C | -4.963413 | -0.594177 | 4.000897 |
| C | -2.202381 | 0.760030 | 3.937758 |
| C | -2.711602 | -1.883614 | 2.328361 |
| O | -5.681776 | 1.651894 | 0.795925 |
| C | -6.503093 | 0.518210 | 1.038831 |
| H | -5.472825 | 0.349135 | 4.267996 |
| H | -4.690824 | -1.096635 | 4.947442 |
| H | -5.680118 | -1.248733 | 3.475713 |
| H | -2.615276 | 1.758103 | 4.165872 |
| H | -1.267970 | 0.859240 | 3.358899 |
| H | -1.964462 | 0.266492 | 4.898396 |
| H | -2.348175 | -2.520422 | 3.154275 |
| H | -3.476595 | -2.451550 | 1.771719 |
| H | -1.857397 | -1.677434 | 1.663680 |
| H | -6.730765 | 0.440154 | 2.113408 |
| H | -6.019782 | -0.403810 | 0.681291 |
| H | -7.428302 | 0.696028 | 0.475337 |
| C | -0.018120 | -4.016375 | -0.494024 |
| C | -0.898803 | -4.117782 | -1.578994 |
| C | -2.216818 | -4.517739 | -1.392381 |
| C | -2.648153 | -4.810766 | -0.101835 |
| C | -1.791519 | -4.741234 | 0.992987 |
| C | -0.479858 | -4.334706 | 0.790904 |
| H | -0.550269 | -3.851451 | -2.579874 |
| H | -2.913421 | -4.588232 | -2.228569 |
| N | -4.056052 | -5.163508 | 0.119688 |
| H | -2.165225 | -4.988125 | 1.986785 |
| H | 0.198685 | -4.256173 | 1.642808 |
| C | 1.685288 | 3.027352 | 1.250210 |
| C | 1.096731 | 4.256595 | 0.982793 |
| C | 1.817079 | 5.216307 | 0.281060 |
| C | 3.124891 | 4.995241 | -0.133018 |
| C | 3.713202 | 3.769994 | 0.160264 |
| H | 1.114570 | 2.252358 | 1.769609 |
| H | 0.081803 | 4.482392 | 1.305792 |
| N | 1.159977 | 6.481493 | -0.065603 |
| H | 3.656986 | 5.767738 | -0.688859 |
| H | 4.735266 | 3.568627 | -0.171884 |
| O | -4.405405 | -5.415292 | 1.252902 |
| O | -4.797064 | -5.162648 | -0.843185 |
| O | 1.760944 | 7.251630 | -0.784337 |
| O | 0.044845 | 6.677920 | 0.370310 |
| C | 3.514705 | -3.842526 | -1.885748 |
| C | 4.057732 | -2.741793 | -1.162389 |
| C | 4.305868 | -4.495524 | -2.870390 |
| C | 5.576193 | -4.060502 | -3.155091 |
| H | 3.876787 | -5.347120 | -3.407227 |
| H | 6.175171 | -4.565527 | -3.917928 |
| C | 5.366402 | -2.298073 | -1.503651 |
| C | 6.103005 | -2.939759 | -2.470306 |
| H | 5.786036 | -1.427234 | -0.997565 |
| H | 7.104091 | -2.575231 | -2.717204 |
| C | 4.959442 | -1.038406 | 1.421492 |
| C | 5.506071 | 0.146563 | 1.991067 |
| C | 5.610262 | -2.275967 | 1.684334 |
| C | 6.752067 | -2.326293 | 2.447565 |
| H | 5.185425 | -3.197885 | 1.281046 |
| H | 7.231131 | -3.289818 | 2.643152 |
| C | 6.694676 | 0.064645 | 2.767039 |
| C | 7.309405 | -1.143044 | 2.989203 |
| H | 7.107374 | 0.984450 | 3.192770 |
| H | 8.220769 | -1.195600 | 3.591292 |
| C | -4.340183 | 3.931623 | 0.184866 |
| H | -3.673330 | 4.651868 | -0.315483 |
| H | -5.207233 | 3.744380 | -0.469428 |
| H | -4.719638 | 4.429576 | 1.096495 |
| C | -2.219242 | 2.799283 | 1.124019 |
| H | -1.661761 | 1.848736 | 1.154205 |
| H | -1.627792 | 3.511847 | 0.534043 |
| H | -2.271202 | 3.194794 | 2.156008 |
| Charge: | 0 |
| Multiplicity: | 1 |