| Title: | Mannich_S_initial_TS97_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489968 |
| 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_TS97_0 | |||
| C | -3.688124 | -1.436736 | 1.186655 |
| H | -5.551918 | -2.236834 | 1.858825 |
| C | -5.016670 | -1.341187 | 1.528689 |
| C | -3.668373 | 0.958814 | 0.614560 |
| C | -3.014898 | -0.255624 | 0.751972 |
| C | -1.724967 | 2.484891 | 0.526300 |
| C | -2.944483 | 2.107892 | -0.000641 |
| C | -1.414365 | 4.191479 | -1.128326 |
| C | -0.910754 | 3.506582 | -0.047192 |
| H | -0.825629 | 4.996829 | -1.578268 |
| O | -1.244818 | 1.791470 | 1.601385 |
| O | -1.703536 | -0.367144 | 0.394238 |
| P | -0.492265 | 0.374354 | 1.251803 |
| O | 0.619019 | 0.602353 | 0.263433 |
| O | -0.197670 | -0.345357 | 2.528974 |
| H | 1.963775 | -0.357645 | 0.813364 |
| H | 6.408273 | 1.514099 | 4.098596 |
| C | 5.692616 | 0.990978 | 3.459892 |
| C | 3.817557 | -0.270874 | 1.779677 |
| C | 4.330931 | 1.161185 | 3.664223 |
| C | 6.129801 | 0.147740 | 2.440453 |
| C | 5.195156 | -0.474738 | 1.621916 |
| C | 3.371418 | 0.535404 | 2.855881 |
| H | 3.956497 | 1.793827 | 4.472187 |
| H | 7.196086 | -0.017039 | 2.267375 |
| H | 5.559473 | -1.112304 | 0.817037 |
| N | 2.870053 | -0.854629 | 0.903343 |
| C | 3.152949 | -1.775539 | -0.035105 |
| H | 4.118241 | -2.267658 | 0.105239 |
| C | 2.109697 | -2.720461 | -0.516961 |
| C | 0.240395 | -4.611374 | -1.417800 |
| C | 2.485049 | -4.056264 | -0.722559 |
| C | 0.783692 | -2.344642 | -0.770441 |
| C | -0.140269 | -3.283492 | -1.219052 |
| C | 1.555197 | -4.998577 | -1.158761 |
| H | 3.514661 | -4.368385 | -0.522124 |
| H | 0.479281 | -1.307008 | -0.633613 |
| H | -1.175180 | -2.972566 | -1.388817 |
| H | 1.855243 | -6.042190 | -1.285863 |
| H | -0.492262 | -5.353531 | -1.747838 |
| O | 2.095393 | 0.801267 | 3.159012 |
| H | 1.389438 | 0.152647 | 2.904608 |
| C | 0.489818 | 3.697380 | 0.412604 |
| C | 3.875740 | -0.724359 | -1.764308 |
| C | 2.984161 | -1.243120 | -2.721511 |
| O | 1.822356 | -0.757120 | -2.993403 |
| Si | 0.861723 | 0.445962 | -3.797882 |
| C | 0.313406 | -0.369336 | -5.391591 |
| C | 1.965790 | 1.910675 | -4.158997 |
| C | -0.555471 | 0.829479 | -2.673117 |
| O | 3.313465 | -2.375518 | -3.304182 |
| C | 2.364121 | -3.075574 | -4.097221 |
| H | 1.156847 | -0.567899 | -6.076266 |
| H | -0.396023 | 0.292995 | -5.920809 |
| H | -0.208636 | -1.321730 | -5.192206 |
| H | 2.890168 | 1.609335 | -4.683040 |
| H | 2.250134 | 2.443008 | -3.237552 |
| H | 1.426792 | 2.620923 | -4.812705 |
| H | -1.179132 | 1.635179 | -3.103233 |
| H | -1.199407 | -0.052649 | -2.514451 |
| H | -0.188219 | 1.144966 | -1.681206 |
| H | 2.820546 | -4.051375 | -4.307319 |
| H | 2.179814 | -2.537342 | -5.040702 |
| H | 1.420936 | -3.212527 | -3.546245 |
| C | -2.987439 | -2.750475 | 1.203171 |
| C | -1.808257 | -2.945257 | 1.936760 |
| C | -1.155358 | -4.172366 | 1.909464 |
| C | -1.685632 | -5.202165 | 1.140567 |
| C | -2.866538 | -5.049402 | 0.421962 |
| C | -3.514951 | -3.819496 | 0.463394 |
| H | -1.373326 | -2.122033 | 2.509796 |
| H | -0.223789 | -4.326614 | 2.454978 |
| N | -0.945094 | -6.466443 | 1.030085 |
| H | -3.251415 | -5.879444 | -0.171605 |
| H | -4.434027 | -3.674962 | -0.111618 |
| C | 1.508009 | 3.732193 | -0.551909 |
| C | 2.845600 | 3.764466 | -0.184329 |
| C | 3.162177 | 3.782535 | 1.169840 |
| C | 2.178664 | 3.799113 | 2.151374 |
| C | 0.843447 | 3.749026 | 1.766935 |
| H | 1.241455 | 3.678482 | -1.610534 |
| H | 3.644358 | 3.751386 | -0.926941 |
| N | 4.575832 | 3.777191 | 1.565668 |
| H | 2.462198 | 3.818037 | 3.203549 |
| H | 0.070242 | 3.715626 | 2.535306 |
| O | -1.334888 | -7.276148 | 0.212512 |
| O | 0.020947 | -6.621152 | 1.743418 |
| O | 4.847374 | 4.138902 | 2.689009 |
| O | 5.388296 | 3.415807 | 0.738932 |
| C | -5.704694 | -0.100201 | 1.512872 |
| C | -5.024586 | 1.068824 | 1.066956 |
| C | -7.054712 | -0.000668 | 1.948400 |
| C | -7.702711 | 1.209646 | 1.963634 |
| H | -7.566108 | -0.908545 | 2.282705 |
| H | -8.739208 | 1.276353 | 2.305638 |
| C | -5.717224 | 2.311004 | 1.115602 |
| C | -7.018832 | 2.378552 | 1.551227 |
| H | -5.198850 | 3.223348 | 0.812750 |
| H | -7.528267 | 3.345626 | 1.587289 |
| C | -3.418192 | 2.768202 | -1.183116 |
| C | -2.658359 | 3.848641 | -1.718706 |
| C | -4.591637 | 2.363054 | -1.878897 |
| C | -5.007787 | 3.021951 | -3.011224 |
| H | -5.164058 | 1.510202 | -1.509763 |
| H | -5.911575 | 2.689180 | -3.529419 |
| C | -3.124586 | 4.522723 | -2.881267 |
| C | -4.276127 | 4.124323 | -3.514151 |
| H | -2.539035 | 5.361479 | -3.270542 |
| H | -4.623295 | 4.647199 | -4.409702 |
| C | 5.311205 | -1.203165 | -1.905012 |
| H | 5.403534 | -2.297126 | -1.797855 |
| H | 5.723835 | -0.941771 | -2.896992 |
| H | 5.951494 | -0.718985 | -1.152954 |
| C | 3.673219 | 0.718523 | -1.366139 |
| H | 4.005733 | 1.397803 | -2.172859 |
| H | 2.620645 | 0.938550 | -1.122043 |
| H | 4.273536 | 0.969968 | -0.478589 |
| Charge: | 0 |
| Multiplicity: | 1 |