| Title: | Mannich_S_second_TS11 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490142 |
| 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_TS11 | |||
| C | 1.425849 | 3.285722 | -0.033945 |
| H | 1.468781 | 5.006340 | 1.236493 |
| C | 2.001381 | 4.109978 | 0.904475 |
| C | 3.396230 | 1.802601 | 0.069345 |
| C | 2.167501 | 2.145835 | -0.464315 |
| C | 3.326611 | -0.643618 | -0.313762 |
| C | 4.047593 | 0.537283 | -0.376488 |
| C | 5.235721 | -1.962415 | -0.959552 |
| C | 3.913611 | -1.913030 | -0.594453 |
| H | 5.705202 | -2.929102 | -1.166214 |
| O | 2.024366 | -0.628447 | 0.084414 |
| O | 1.613668 | 1.337675 | -1.412667 |
| P | 0.839480 | -0.025903 | -0.903810 |
| O | 0.580104 | -0.873800 | -2.093507 |
| O | -0.276360 | 0.353137 | 0.045954 |
| H | -1.972431 | 0.713814 | 0.145974 |
| H | -3.707189 | 2.704985 | 5.378358 |
| C | -3.556820 | 2.330773 | 4.361904 |
| C | -3.149176 | 1.343716 | 1.765736 |
| C | -2.354494 | 1.726540 | 4.019196 |
| C | -4.557717 | 2.472716 | 3.399632 |
| C | -4.341288 | 1.990934 | 2.114138 |
| C | -2.119680 | 1.230828 | 2.727934 |
| H | -1.545482 | 1.618152 | 4.746099 |
| H | -5.500114 | 2.970906 | 3.640530 |
| H | -5.109783 | 2.146788 | 1.354659 |
| N | -2.949536 | 0.842696 | 0.458210 |
| C | -3.916016 | 0.461121 | -0.387288 |
| H | -4.918648 | 0.816385 | -0.141445 |
| C | -3.619278 | 0.419876 | -1.838204 |
| C | -3.074070 | 0.477211 | -4.582648 |
| C | -4.551647 | 0.959399 | -2.733134 |
| C | -2.421710 | -0.107253 | -2.332430 |
| C | -2.147430 | -0.075041 | -3.695819 |
| C | -4.276412 | 0.993598 | -4.098774 |
| H | -5.481964 | 1.395861 | -2.357240 |
| H | -1.681926 | -0.551962 | -1.667965 |
| H | -1.188283 | -0.472109 | -4.038230 |
| H | -5.000615 | 1.442791 | -4.783221 |
| H | -2.856496 | 0.512119 | -5.654178 |
| O | -0.934356 | 0.646610 | 2.519512 |
| H | -0.647087 | 0.542031 | 1.569385 |
| C | 3.065353 | -3.132698 | -0.475438 |
| C | -4.646568 | -1.504302 | 0.029858 |
| C | -3.382397 | -2.050926 | 0.310902 |
| O | -2.840723 | -1.793355 | 1.458129 |
| Si | -1.685188 | -2.770482 | 2.354787 |
| C | 0.044319 | -2.511075 | 1.743729 |
| C | -2.248177 | -4.542912 | 2.114780 |
| C | -1.954776 | -2.183750 | 4.101596 |
| O | -2.559422 | -2.699366 | -0.491620 |
| C | -2.920908 | -3.524691 | -1.590075 |
| H | 0.412727 | -1.498017 | 1.961017 |
| H | 0.118032 | -2.677701 | 0.656918 |
| H | 0.714937 | -3.233383 | 2.243965 |
| H | -2.100833 | -4.894515 | 1.078984 |
| H | -3.312617 | -4.673898 | 2.380578 |
| H | -1.659310 | -5.211515 | 2.769411 |
| H | -3.015163 | -2.261491 | 4.397768 |
| H | -1.355162 | -2.789345 | 4.805096 |
| H | -1.638230 | -1.131619 | 4.196193 |
| H | -3.896524 | -4.002884 | -1.420907 |
| H | -2.142398 | -4.299225 | -1.640666 |
| H | -2.926554 | -2.934807 | -2.519480 |
| C | 0.034452 | 3.506064 | -0.507940 |
| C | -0.964945 | 3.790041 | 0.434299 |
| C | -2.292834 | 3.932915 | 0.050682 |
| C | -2.615184 | 3.791084 | -1.293659 |
| C | -1.646811 | 3.537209 | -2.260874 |
| C | -0.324675 | 3.390904 | -1.860654 |
| H | -0.707793 | 3.851302 | 1.495038 |
| H | -3.075079 | 4.117290 | 0.787735 |
| N | -4.018503 | 3.866435 | -1.699057 |
| H | -1.939431 | 3.430169 | -3.306519 |
| H | 0.437142 | 3.162422 | -2.606787 |
| C | 2.049683 | -3.360763 | -1.412718 |
| C | 1.162902 | -4.416159 | -1.249921 |
| C | 1.310409 | -5.254732 | -0.149946 |
| C | 2.349824 | -5.094374 | 0.761468 |
| C | 3.226250 | -4.025802 | 0.591049 |
| H | 1.901963 | -2.659465 | -2.234785 |
| H | 0.346738 | -4.572790 | -1.954799 |
| N | 0.301203 | -6.292934 | 0.091646 |
| H | 2.438462 | -5.778037 | 1.606764 |
| H | 4.022113 | -3.856114 | 1.321276 |
| O | -4.264839 | 4.124254 | -2.855675 |
| O | -4.863413 | 3.643150 | -0.850559 |
| O | 0.483413 | -7.059882 | 1.010548 |
| O | -0.675879 | -6.311034 | -0.633147 |
| C | 3.259285 | 3.812458 | 1.489133 |
| C | 3.950522 | 2.625783 | 1.107246 |
| C | 3.812320 | 4.653933 | 2.493501 |
| C | 4.984632 | 4.321615 | 3.125462 |
| H | 3.275661 | 5.568496 | 2.763996 |
| H | 5.398853 | 4.973023 | 3.899984 |
| C | 5.143640 | 2.292636 | 1.808240 |
| C | 5.646229 | 3.117478 | 2.786087 |
| H | 5.662515 | 1.362566 | 1.570525 |
| H | 6.563603 | 2.836352 | 3.311014 |
| C | 5.395498 | 0.489324 | -0.866036 |
| C | 5.997074 | -0.775069 | -1.131966 |
| C | 6.155957 | 1.663653 | -1.126593 |
| C | 7.448603 | 1.583780 | -1.586093 |
| H | 5.696483 | 2.641329 | -0.966090 |
| H | 8.010313 | 2.500836 | -1.785061 |
| C | 7.340765 | -0.825974 | -1.594052 |
| C | 8.056270 | 0.325535 | -1.812144 |
| H | 7.792349 | -1.804358 | -1.785088 |
| H | 9.087354 | 0.274504 | -2.172861 |
| C | -5.453366 | -1.852157 | -1.202123 |
| H | -6.198049 | -1.055688 | -1.376324 |
| H | -4.861292 | -1.928920 | -2.122626 |
| H | -6.020891 | -2.791131 | -1.059923 |
| C | -5.513637 | -1.227845 | 1.247760 |
| H | -6.021445 | -2.154015 | 1.578916 |
| H | -4.936144 | -0.829277 | 2.093622 |
| H | -6.305977 | -0.500463 | 0.998544 |
| Charge: | 0 |
| Multiplicity: | 1 |