| Title: | Mannich_S_second_TS153 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490213 |
| 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_TS153 | |||
| C | -3.163133 | -2.725053 | 1.038044 |
| H | -4.445272 | -4.282254 | 1.746949 |
| C | -4.385688 | -3.263706 | 1.351257 |
| C | -4.252675 | -0.665225 | 0.242691 |
| C | -3.109205 | -1.401518 | 0.506191 |
| C | -3.209468 | 1.560523 | -0.019975 |
| C | -4.109272 | 0.623442 | -0.492991 |
| C | -3.564284 | 3.008804 | -1.903147 |
| C | -2.885246 | 2.750469 | -0.736595 |
| H | -3.346624 | 3.923271 | -2.463679 |
| O | -2.557537 | 1.311739 | 1.150414 |
| O | -1.884708 | -0.899926 | 0.191964 |
| P | -1.218838 | 0.348572 | 1.081184 |
| O | -0.138627 | 0.933369 | 0.242321 |
| O | -0.968534 | -0.097049 | 2.498934 |
| H | 3.135347 | -0.609421 | 1.401263 |
| H | 1.501108 | 4.059242 | 4.152445 |
| C | 1.992697 | 3.268942 | 3.578691 |
| C | 3.227969 | 1.283395 | 2.086518 |
| C | 1.408990 | 2.005656 | 3.502720 |
| C | 3.202247 | 3.536398 | 2.934520 |
| C | 3.819670 | 2.540100 | 2.182428 |
| C | 2.032738 | 0.993197 | 2.770805 |
| H | 0.459977 | 1.784627 | 3.996786 |
| H | 3.650066 | 4.530819 | 2.992588 |
| H | 4.747994 | 2.764682 | 1.651758 |
| N | 3.716864 | 0.222741 | 1.300777 |
| C | 4.722651 | 0.230784 | 0.434819 |
| H | 5.419726 | 1.065658 | 0.520133 |
| C | 5.297141 | -1.044153 | -0.028771 |
| C | 6.479675 | -3.439604 | -0.882754 |
| C | 6.587070 | -1.045616 | -0.579661 |
| C | 4.613226 | -2.262916 | 0.094312 |
| C | 5.198215 | -3.453021 | -0.328465 |
| C | 7.174347 | -2.235010 | -1.001966 |
| H | 7.137123 | -0.104975 | -0.670410 |
| H | 3.621055 | -2.312476 | 0.548467 |
| H | 4.650923 | -4.391291 | -0.200395 |
| H | 8.184099 | -2.221563 | -1.421328 |
| H | 6.943523 | -4.375102 | -1.207719 |
| O | 1.571029 | -0.261201 | 2.670611 |
| H | 0.554250 | -0.266947 | 2.704225 |
| C | -1.748780 | 3.594091 | -0.285347 |
| C | 4.000537 | 1.367910 | -1.424604 |
| C | 3.992726 | 0.251858 | -2.260187 |
| O | 3.025247 | -0.588155 | -2.400020 |
| Si | 1.361590 | -1.097262 | -2.386294 |
| C | 1.367734 | -2.391963 | -3.740237 |
| C | 0.230755 | 0.319861 | -2.802798 |
| C | 1.109824 | -1.887783 | -0.728451 |
| O | 5.095085 | -0.037116 | -2.936975 |
| C | 5.162613 | -1.259363 | -3.654322 |
| H | 2.114795 | -3.179192 | -3.535328 |
| H | 1.588482 | -1.950499 | -4.728395 |
| H | 0.376877 | -2.877433 | -3.804654 |
| H | 0.622940 | 0.933935 | -3.632796 |
| H | 0.051005 | 0.937899 | -1.906460 |
| H | -0.744357 | -0.096920 | -3.117271 |
| H | 1.329230 | -1.191541 | 0.097190 |
| H | 0.053530 | -2.185161 | -0.613493 |
| H | 1.739967 | -2.789294 | -0.650992 |
| H | 4.999294 | -2.120098 | -2.986227 |
| H | 6.177329 | -1.298666 | -4.072228 |
| H | 4.418573 | -1.274938 | -4.467458 |
| C | -1.880228 | -3.472899 | 1.165928 |
| C | -0.939003 | -3.099441 | 2.133571 |
| C | 0.335613 | -3.652318 | 2.131038 |
| C | 0.652649 | -4.593548 | 1.156142 |
| C | -0.283593 | -5.041285 | 0.228844 |
| C | -1.555811 | -4.478278 | 0.245272 |
| H | -1.183563 | -2.303951 | 2.839552 |
| H | 1.095747 | -3.316032 | 2.837319 |
| N | 2.047042 | -5.026733 | 1.020984 |
| H | 0.003450 | -5.781572 | -0.518774 |
| H | -2.292784 | -4.781152 | -0.503642 |
| C | -0.717511 | 3.878888 | -1.190312 |
| C | 0.425760 | 4.553072 | -0.782070 |
| C | 0.521941 | 4.956838 | 0.544473 |
| C | -0.504793 | 4.733498 | 1.456713 |
| C | -1.634821 | 4.043597 | 1.037305 |
| H | -0.789538 | 3.513202 | -2.217852 |
| H | 1.250061 | 4.746773 | -1.468952 |
| N | 1.747540 | 5.617710 | 0.998025 |
| H | -0.399978 | 5.081159 | 2.484546 |
| H | -2.429573 | 3.827807 | 1.753290 |
| O | 2.341837 | -5.695610 | 0.049601 |
| O | 2.842756 | -4.658012 | 1.859635 |
| O | 1.713719 | 6.209333 | 2.055754 |
| O | 2.733876 | 5.526150 | 0.294373 |
| C | -5.580364 | -2.506008 | 1.212108 |
| C | -5.517135 | -1.189670 | 0.669062 |
| C | -6.836868 | -3.032644 | 1.618415 |
| C | -7.982994 | -2.282962 | 1.516229 |
| H | -6.872558 | -4.047436 | 2.026638 |
| H | -8.942954 | -2.696550 | 1.837641 |
| C | -6.719127 | -0.431851 | 0.596232 |
| C | -7.917586 | -0.963287 | 1.008337 |
| H | -6.678690 | 0.591189 | 0.215114 |
| H | -8.827314 | -0.359047 | 0.949896 |
| C | -4.764947 | 0.868182 | -1.747198 |
| C | -4.516677 | 2.096495 | -2.427955 |
| C | -5.621796 | -0.080382 | -2.374042 |
| C | -6.237746 | 0.199576 | -3.570614 |
| H | -5.787380 | -1.048500 | -1.898773 |
| H | -6.891364 | -0.547679 | -4.029602 |
| C | -5.180065 | 2.363427 | -3.657251 |
| C | -6.029714 | 1.441409 | -4.216387 |
| H | -4.989859 | 3.317989 | -4.157652 |
| H | -6.532225 | 1.655925 | -5.163687 |
| C | 5.129520 | 2.358925 | -1.592651 |
| H | 5.184159 | 3.031879 | -0.720055 |
| H | 6.106537 | 1.867275 | -1.726291 |
| H | 4.964768 | 3.003067 | -2.477218 |
| C | 2.669707 | 1.918410 | -0.977332 |
| H | 2.071782 | 2.252357 | -1.845341 |
| H | 2.040905 | 1.206867 | -0.416396 |
| H | 2.810982 | 2.797752 | -0.331069 |
| Charge: | 0 |
| Multiplicity: | 1 |