| Title: | Mannich_S_initial_TS168_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490005 |
| 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_TS168_2 | |||
| C | 3.090651 | 2.495241 | 1.147497 |
| H | 4.271905 | 4.103470 | 1.916205 |
| C | 4.271270 | 3.076071 | 1.539157 |
| C | 4.304447 | 0.451025 | 0.477869 |
| C | 3.125613 | 1.159684 | 0.643416 |
| C | 3.344483 | -1.810405 | 0.133942 |
| C | 4.258610 | -0.849400 | -0.255612 |
| C | 3.908725 | -3.267505 | -1.689564 |
| C | 3.116953 | -3.015002 | -0.597072 |
| H | 3.762663 | -4.187680 | -2.263803 |
| O | 2.580801 | -1.589681 | 1.240611 |
| O | 1.945347 | 0.611735 | 0.249911 |
| P | 1.257542 | -0.625069 | 1.124559 |
| O | 0.256735 | -1.185306 | 0.121977 |
| O | 0.832516 | -0.240934 | 2.488108 |
| H | -1.081993 | -0.085879 | 0.081990 |
| H | -4.632085 | -1.251096 | 4.564405 |
| C | -4.093216 | -0.917783 | 3.673078 |
| C | -2.707426 | -0.091675 | 1.389010 |
| C | -3.258690 | -1.805080 | 3.003733 |
| C | -4.221704 | 0.398679 | 3.224174 |
| C | -3.520476 | 0.804750 | 2.092997 |
| C | -2.545190 | -1.414176 | 1.862475 |
| H | -3.132182 | -2.838155 | 3.337263 |
| H | -4.846244 | 1.115280 | 3.763497 |
| H | -3.566802 | 1.847872 | 1.765573 |
| N | -2.016741 | 0.335973 | 0.230091 |
| C | -2.508049 | 1.168545 | -0.683044 |
| H | -3.475502 | 1.614530 | -0.446513 |
| C | -1.623780 | 1.995591 | -1.519720 |
| C | -0.005637 | 3.672404 | -3.068636 |
| C | -2.143071 | 3.176645 | -2.069251 |
| C | -0.279933 | 1.665974 | -1.746612 |
| C | 0.519841 | 2.502273 | -2.518649 |
| C | -1.338642 | 4.012847 | -2.837610 |
| H | -3.180683 | 3.457368 | -1.866787 |
| H | 0.159655 | 0.761384 | -1.322184 |
| H | 1.568274 | 2.236439 | -2.677606 |
| H | -1.752474 | 4.939631 | -3.243099 |
| H | 0.630498 | 4.329438 | -3.668792 |
| O | -1.817922 | -2.343535 | 1.237552 |
| H | -1.027872 | -1.978077 | 0.746857 |
| C | 1.927895 | -3.834803 | -0.241863 |
| C | -3.344480 | -0.080053 | -2.398337 |
| C | -4.222748 | -0.773529 | -1.572210 |
| O | -5.457260 | -0.424098 | -1.348134 |
| Si | -6.685205 | 0.536927 | -0.636396 |
| C | -7.151401 | -0.275675 | 0.976182 |
| C | -8.057576 | 0.464741 | -1.899961 |
| C | -6.096494 | 2.293566 | -0.378823 |
| O | -3.791620 | -1.876219 | -1.004702 |
| C | -4.643077 | -2.641438 | -0.161646 |
| H | -7.485427 | -1.316281 | 0.820401 |
| H | -7.980598 | 0.277524 | 1.454165 |
| H | -6.300835 | -0.283872 | 1.680874 |
| H | -8.365961 | -0.577842 | -2.091320 |
| H | -7.737202 | 0.906602 | -2.859781 |
| H | -8.944112 | 1.021844 | -1.547510 |
| H | -5.710190 | 2.754015 | -1.304155 |
| H | -6.960800 | 2.901276 | -0.051513 |
| H | -5.326967 | 2.388168 | 0.404438 |
| H | -4.073798 | -3.545589 | 0.087352 |
| H | -5.569798 | -2.904306 | -0.697023 |
| H | -4.880065 | -2.080037 | 0.755406 |
| C | 1.782786 | 3.209749 | 1.145354 |
| C | 0.702960 | 2.713013 | 1.890324 |
| C | -0.567537 | 3.247985 | 1.735013 |
| C | -0.745949 | 4.310929 | 0.853889 |
| C | 0.321333 | 4.885455 | 0.171393 |
| C | 1.586127 | 4.322686 | 0.318737 |
| H | 0.839113 | 1.848868 | 2.544845 |
| H | -1.415380 | 2.824659 | 2.275003 |
| N | -2.100846 | 4.794852 | 0.586454 |
| H | 0.145326 | 5.724784 | -0.501753 |
| H | 2.423582 | 4.719047 | -0.262171 |
| C | 1.694902 | -4.268164 | 1.070933 |
| C | 0.465067 | -4.801492 | 1.433691 |
| C | -0.527086 | -4.914172 | 0.465535 |
| C | -0.305157 | -4.560166 | -0.859956 |
| C | 0.929782 | -4.024742 | -1.206325 |
| H | 2.463999 | -4.128374 | 1.832577 |
| H | 0.250732 | -5.088223 | 2.463346 |
| N | -1.871388 | -5.335668 | 0.872727 |
| H | -1.112680 | -4.651459 | -1.586630 |
| H | 1.094250 | -3.666995 | -2.225977 |
| O | -2.229940 | 5.830857 | -0.026183 |
| O | -3.034014 | 4.108824 | 0.966875 |
| O | -2.726931 | -5.402235 | 0.010861 |
| O | -2.060877 | -5.586292 | 2.041237 |
| C | 5.493895 | 2.350703 | 1.512216 |
| C | 5.514649 | 1.022240 | 0.994569 |
| C | 6.697190 | 2.923233 | 2.007950 |
| C | 7.869248 | 2.207433 | 2.016725 |
| H | 6.669557 | 3.946281 | 2.395633 |
| H | 8.786837 | 2.656704 | 2.406665 |
| C | 6.739774 | 0.300663 | 1.037889 |
| C | 7.884256 | 0.876583 | 1.535203 |
| H | 6.761018 | -0.730559 | 0.678024 |
| H | 8.812570 | 0.299173 | 1.565690 |
| C | 5.034454 | -1.090326 | -1.442097 |
| C | 4.885013 | -2.332888 | -2.127757 |
| C | 5.919029 | -0.124507 | -1.999956 |
| C | 6.652291 | -0.398816 | -3.130043 |
| H | 6.012377 | 0.853355 | -1.525144 |
| H | 7.324176 | 0.362787 | -3.535997 |
| C | 5.668541 | -2.592798 | -3.285554 |
| C | 6.541267 | -1.652827 | -3.775273 |
| H | 5.552139 | -3.557299 | -3.789440 |
| H | 7.135955 | -1.862959 | -4.668623 |
| C | -2.093135 | -0.815942 | -2.816283 |
| H | -1.424674 | -0.146203 | -3.380993 |
| H | -1.535886 | -1.211459 | -1.949709 |
| H | -2.335065 | -1.677858 | -3.466724 |
| C | -3.936022 | 0.897275 | -3.383731 |
| H | -4.436368 | 0.363695 | -4.215085 |
| H | -4.681201 | 1.567753 | -2.926063 |
| H | -3.147476 | 1.527123 | -3.825373 |
| Charge: | 0 |
| Multiplicity: | 1 |