| Title: | Mannich_S_initial_TS11_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489929 |
| 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_TS11_1 | |||
| C | 1.438060 | 3.283624 | -0.031016 |
| H | 1.486099 | 5.001850 | 1.242371 |
| C | 2.016481 | 4.104974 | 0.908167 |
| C | 3.404354 | 1.795125 | 0.068510 |
| C | 2.176297 | 2.142549 | -0.464044 |
| C | 3.325126 | -0.650699 | -0.313516 |
| C | 4.050720 | 0.527319 | -0.377489 |
| C | 5.229395 | -1.977923 | -0.956216 |
| C | 3.907345 | -1.922742 | -0.591791 |
| H | 5.695334 | -2.946754 | -1.160854 |
| O | 2.022692 | -0.630063 | 0.083684 |
| O | 1.619840 | 1.337379 | -1.413461 |
| P | 0.841541 | -0.024891 | -0.907468 |
| O | 0.583723 | -0.872024 | -2.098024 |
| O | -0.276197 | 0.355817 | 0.039451 |
| H | -1.972756 | 0.711420 | 0.144955 |
| H | -3.710744 | 2.714266 | 5.371597 |
| C | -3.560317 | 2.337146 | 4.356234 |
| C | -3.151888 | 1.343231 | 1.762226 |
| C | -2.352773 | 1.744922 | 4.011096 |
| C | -4.566669 | 2.463067 | 3.397473 |
| C | -4.349992 | 1.977952 | 2.113306 |
| C | -2.117548 | 1.246003 | 2.721178 |
| H | -1.539498 | 1.648570 | 4.734971 |
| H | -5.513896 | 2.951276 | 3.639895 |
| H | -5.124279 | 2.121601 | 1.357440 |
| N | -2.950284 | 0.840931 | 0.455510 |
| C | -3.914868 | 0.464327 | -0.394286 |
| H | -4.917331 | 0.821543 | -0.150936 |
| C | -3.613620 | 0.427303 | -1.844458 |
| C | -3.059734 | 0.496058 | -4.586915 |
| C | -4.540583 | 0.975898 | -2.739493 |
| C | -2.417216 | -0.103397 | -2.337718 |
| C | -2.138601 | -0.065354 | -3.700088 |
| C | -4.261021 | 1.015794 | -4.104127 |
| H | -5.469856 | 1.415099 | -2.364152 |
| H | -1.681412 | -0.554628 | -1.673251 |
| H | -1.180274 | -0.465013 | -4.041674 |
| H | -4.980964 | 1.472071 | -4.788375 |
| H | -2.838569 | 0.535429 | -5.657553 |
| O | -0.925897 | 0.675133 | 2.511561 |
| H | -0.642061 | 0.562853 | 1.561278 |
| C | 3.054133 | -3.138680 | -0.470413 |
| C | -4.652156 | -1.501409 | 0.013828 |
| C | -3.390288 | -2.049211 | 0.302473 |
| O | -2.855181 | -1.791654 | 1.452765 |
| Si | -1.699133 | -2.763291 | 2.354627 |
| C | -2.260022 | -4.537254 | 2.122632 |
| C | -1.970979 | -2.166130 | 4.097488 |
| C | 0.030867 | -2.501827 | 1.746137 |
| O | -2.563071 | -2.698218 | -0.495261 |
| C | -2.919619 | -3.524464 | -1.594756 |
| H | -3.323663 | -4.668386 | 2.391465 |
| H | -1.668753 | -5.202959 | 2.778024 |
| H | -2.115060 | -4.892311 | 1.087659 |
| H | -3.031756 | -2.241334 | 4.392832 |
| H | -1.654001 | -1.113585 | 4.186702 |
| H | -1.372557 | -2.767620 | 4.805517 |
| H | 0.703200 | -3.217234 | 2.253969 |
| H | 0.110087 | -2.674924 | 0.660756 |
| H | 0.392866 | -1.485467 | 1.958678 |
| H | -2.917045 | -2.935927 | -2.525062 |
| H | -3.897762 | -3.999361 | -1.431300 |
| H | -2.143395 | -4.301711 | -1.638642 |
| C | 0.046291 | 3.507375 | -0.502307 |
| C | -0.951773 | 3.786316 | 0.442879 |
| C | -2.280173 | 3.931386 | 0.061803 |
| C | -2.604288 | 3.796558 | -1.282840 |
| C | -1.637330 | 3.547437 | -2.252686 |
| C | -0.314606 | 3.399232 | -1.855047 |
| H | -0.693089 | 3.841186 | 1.503614 |
| H | -3.062053 | 4.111237 | 0.800421 |
| N | -4.008216 | 3.873964 | -1.685563 |
| H | -1.931313 | 3.445151 | -3.298423 |
| H | 0.446106 | 3.175432 | -2.603692 |
| C | 2.039892 | -3.366529 | -1.409313 |
| C | 1.149193 | -4.418359 | -1.244929 |
| C | 1.290983 | -5.253388 | -0.141425 |
| C | 2.328532 | -5.093109 | 0.772102 |
| C | 3.209095 | -4.028268 | 0.599868 |
| H | 1.896867 | -2.667818 | -2.234418 |
| H | 0.334629 | -4.575034 | -1.951653 |
| N | 0.277940 | -6.287584 | 0.101131 |
| H | 2.413084 | -5.773611 | 1.620314 |
| H | 4.003763 | -3.858662 | 1.331415 |
| O | -4.256638 | 4.136307 | -2.840742 |
| O | -4.851581 | 3.647797 | -0.836329 |
| O | 0.455885 | -7.052858 | 1.022231 |
| O | -0.698043 | -6.304188 | -0.625257 |
| C | 3.274231 | 3.803482 | 1.491110 |
| C | 3.961874 | 2.615428 | 1.106998 |
| C | 3.830346 | 4.642003 | 2.496267 |
| C | 5.002122 | 4.305464 | 3.126982 |
| H | 3.296436 | 5.557691 | 2.768393 |
| H | 5.418689 | 4.954634 | 3.902131 |
| C | 5.154457 | 2.277893 | 1.806881 |
| C | 5.660028 | 3.099911 | 2.785541 |
| H | 5.670683 | 1.346744 | 1.567693 |
| H | 6.576905 | 2.815398 | 3.309519 |
| C | 5.398445 | 0.473421 | -0.866913 |
| C | 5.995267 | -0.793753 | -1.130450 |
| C | 6.163405 | 1.644320 | -1.129707 |
| C | 7.455872 | 1.558620 | -1.588663 |
| H | 5.707637 | 2.624120 | -0.971757 |
| H | 8.021039 | 2.473163 | -1.789393 |
| C | 7.338939 | -0.850670 | -1.591933 |
| C | 8.058921 | 0.297666 | -1.811951 |
| H | 7.786837 | -1.831143 | -1.780967 |
| H | 9.089953 | 0.242051 | -2.172133 |
| C | -5.450454 | -1.845698 | -1.224603 |
| H | -4.851440 | -1.923383 | -2.140537 |
| H | -6.021649 | -2.783241 | -1.087684 |
| H | -6.191483 | -1.046915 | -1.403719 |
| C | -5.527804 | -1.226486 | 1.225845 |
| H | -6.041477 | -2.152174 | 1.549160 |
| H | -4.955579 | -0.833359 | 2.077842 |
| H | -6.315742 | -0.495477 | 0.973283 |
| Charge: | 0 |
| Multiplicity: | 1 |