| Title: | Mannich_S_initial_TS313_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490055 |
| 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_TS313_0 | |||
| C | 1.583372 | 3.286889 | -0.080971 |
| H | 1.793840 | 5.108312 | 1.024116 |
| C | 2.262616 | 4.162570 | 0.737080 |
| C | 3.507883 | 1.743239 | 0.012893 |
| C | 2.263037 | 2.095884 | -0.480006 |
| C | 3.333936 | -0.718543 | -0.179472 |
| C | 4.092210 | 0.424926 | -0.365579 |
| C | 5.165304 | -2.157589 | -0.787985 |
| C | 3.863074 | -2.027095 | -0.375416 |
| H | 5.591265 | -3.155196 | -0.932250 |
| O | 2.039936 | -0.616231 | 0.240141 |
| O | 1.653805 | 1.265603 | -1.371082 |
| P | 0.899037 | -0.102326 | -0.844864 |
| O | 0.756517 | -1.015327 | -2.005289 |
| O | -0.295192 | 0.278802 | 0.002379 |
| H | -1.992520 | 0.677751 | -0.128559 |
| H | -4.224868 | 3.383712 | 4.566174 |
| C | -3.981153 | 2.861927 | 3.636627 |
| C | -3.327345 | 1.509055 | 1.262676 |
| C | -2.746432 | 2.241832 | 3.494784 |
| C | -4.895166 | 2.826716 | 2.583699 |
| C | -4.558571 | 2.158877 | 1.412846 |
| C | -2.388809 | 1.566429 | 2.319192 |
| H | -2.003540 | 2.265741 | 4.296149 |
| H | -5.860597 | 3.332294 | 2.658996 |
| H | -5.271238 | 2.170628 | 0.585173 |
| N | -2.994704 | 0.850576 | 0.055300 |
| C | -3.872730 | 0.366560 | -0.834760 |
| H | -4.890256 | 0.750438 | -0.740943 |
| C | -3.440159 | 0.138240 | -2.232247 |
| C | -2.662858 | -0.203335 | -4.899191 |
| C | -4.287354 | 0.541771 | -3.272727 |
| C | -2.207235 | -0.443267 | -2.540325 |
| C | -1.815833 | -0.606977 | -3.866394 |
| C | -3.900111 | 0.370360 | -4.599439 |
| H | -5.243446 | 1.019106 | -3.042583 |
| H | -1.529793 | -0.781752 | -1.757596 |
| H | -0.830535 | -1.036458 | -4.063750 |
| H | -4.564723 | 0.697800 | -5.403770 |
| H | -2.356568 | -0.328248 | -5.942001 |
| O | -1.175297 | 1.003698 | 2.306040 |
| H | -0.805326 | 0.745645 | 1.416249 |
| C | 2.975468 | -3.200028 | -0.130229 |
| C | -4.664453 | -1.527670 | -0.242234 |
| C | -3.432768 | -2.037776 | 0.205108 |
| O | -2.976771 | -1.634250 | 1.347403 |
| Si | -1.909977 | -2.485857 | 2.456607 |
| C | -2.480253 | -4.271321 | 2.410625 |
| C | -2.307916 | -1.665102 | 4.080110 |
| C | -0.130713 | -2.313784 | 1.967010 |
| O | -2.561737 | -2.788657 | -0.442140 |
| C | -2.859346 | -3.754847 | -1.440946 |
| H | -3.560995 | -4.358955 | 2.622837 |
| H | -1.943239 | -4.853723 | 3.181620 |
| H | -2.275541 | -4.755422 | 1.440121 |
| H | -3.390658 | -1.686672 | 4.293049 |
| H | -1.972977 | -0.614470 | 4.058287 |
| H | -1.783546 | -2.177672 | 4.906891 |
| H | 0.039385 | -2.633785 | 0.926243 |
| H | 0.225945 | -1.278236 | 2.066604 |
| H | 0.483900 | -2.954111 | 2.625914 |
| H | -3.858160 | -4.187584 | -1.287273 |
| H | -2.102921 | -4.543165 | -1.318765 |
| H | -2.776318 | -3.300650 | -2.440231 |
| C | 0.155712 | 3.529431 | -0.423865 |
| C | -0.684450 | 4.052824 | 0.572762 |
| C | -2.033070 | 4.282958 | 0.336600 |
| C | -2.556232 | 3.935140 | -0.902658 |
| C | -1.762617 | 3.397164 | -1.911858 |
| C | -0.404096 | 3.219805 | -1.675643 |
| H | -0.286387 | 4.242741 | 1.572013 |
| H | -2.690060 | 4.669781 | 1.117283 |
| N | -3.996798 | 4.080153 | -1.113170 |
| H | -2.209801 | 3.116253 | -2.867049 |
| H | 0.223589 | 2.809806 | -2.466495 |
| C | 3.061530 | -3.935806 | 1.057671 |
| C | 2.156826 | -4.959175 | 1.326535 |
| C | 1.165287 | -5.234039 | 0.389681 |
| C | 1.089902 | -4.553278 | -0.821307 |
| C | 2.002771 | -3.539396 | -1.079263 |
| H | 3.823286 | -3.677293 | 1.797986 |
| H | 2.188206 | -5.519709 | 2.261683 |
| N | 0.129887 | -6.221890 | 0.715669 |
| H | 0.310944 | -4.799925 | -1.542221 |
| H | 1.915367 | -2.952367 | -1.994021 |
| O | -4.512993 | 3.399954 | -1.980734 |
| O | -4.600495 | 4.850183 | -0.400068 |
| O | -0.805018 | -6.337183 | -0.054948 |
| O | 0.248423 | -6.852393 | 1.742094 |
| C | 3.543325 | 3.862495 | 1.264463 |
| C | 4.154458 | 2.614165 | 0.952919 |
| C | 4.194513 | 4.761238 | 2.154416 |
| C | 5.384855 | 4.425084 | 2.749105 |
| H | 3.718204 | 5.722864 | 2.369064 |
| H | 5.875245 | 5.120103 | 3.436299 |
| C | 5.367989 | 2.280376 | 1.618170 |
| C | 5.965494 | 3.160838 | 2.487933 |
| H | 5.826689 | 1.306481 | 1.440433 |
| H | 6.896436 | 2.878354 | 2.987648 |
| C | 5.415205 | 0.285798 | -0.903545 |
| C | 5.959620 | -1.018155 | -1.088519 |
| C | 6.203329 | 1.404975 | -1.292872 |
| C | 7.470489 | 1.238340 | -1.797599 |
| H | 5.785301 | 2.409249 | -1.196040 |
| H | 8.053969 | 2.113787 | -2.096284 |
| C | 7.279182 | -1.158125 | -1.599282 |
| C | 8.023710 | -0.056525 | -1.942121 |
| H | 7.687650 | -2.165411 | -1.726482 |
| H | 9.035440 | -0.176286 | -2.339526 |
| C | -5.371565 | -2.021018 | -1.485679 |
| H | -4.706677 | -2.207982 | -2.338190 |
| H | -5.959342 | -2.935245 | -1.279293 |
| H | -6.091010 | -1.250580 | -1.814554 |
| C | -5.626873 | -1.107777 | 0.857092 |
| H | -6.181821 | -1.986476 | 1.238345 |
| H | -5.116414 | -0.627241 | 1.703246 |
| H | -6.378647 | -0.401872 | 0.462802 |
| Charge: | 0 |
| Multiplicity: | 1 |