| Title: | Mannich_S_second_TS53 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490160 |
| 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_TS53 | |||
| C | -3.685034 | -3.004694 | -0.141146 |
| H | -4.638556 | -4.754489 | 0.635106 |
| C | -4.739965 | -3.687787 | 0.411633 |
| C | -4.998317 | -0.918140 | -0.101859 |
| C | -3.846691 | -1.614753 | -0.427032 |
| C | -3.955273 | 1.297448 | 0.156840 |
| C | -5.009100 | 0.552820 | -0.347154 |
| C | -4.788904 | 3.330682 | -0.823692 |
| C | -3.806727 | 2.691740 | -0.105729 |
| H | -4.702120 | 4.402593 | -1.027622 |
| O | -2.984005 | 0.678315 | 0.878387 |
| O | -2.798815 | -0.949971 | -0.984667 |
| P | -1.784871 | -0.109975 | 0.032422 |
| O | -0.972824 | 0.821605 | -0.787407 |
| O | -1.193274 | -1.066476 | 1.036998 |
| H | 3.449221 | -2.333752 | 0.883050 |
| H | 1.162330 | 1.922287 | 4.030746 |
| C | 1.748885 | 1.233066 | 3.417436 |
| C | 3.235176 | -0.523903 | 1.861552 |
| C | 1.096089 | 0.262979 | 2.665192 |
| C | 3.141387 | 1.339512 | 3.397870 |
| C | 3.881650 | 0.445807 | 2.629815 |
| C | 1.830221 | -0.623828 | 1.859831 |
| H | 0.007449 | 0.179460 | 2.661526 |
| H | 3.649106 | 2.106292 | 3.987059 |
| H | 4.972985 | 0.502162 | 2.640586 |
| N | 3.942476 | -1.454435 | 1.059027 |
| C | 5.114343 | -1.221529 | 0.490659 |
| H | 5.601321 | -0.290867 | 0.788729 |
| C | 6.000312 | -2.289194 | 0.015130 |
| C | 7.803667 | -4.248375 | -0.853111 |
| C | 7.382169 | -2.042036 | 0.022718 |
| C | 5.530897 | -3.534475 | -0.427032 |
| C | 6.431236 | -4.502025 | -0.862790 |
| C | 8.279335 | -3.016235 | -0.404076 |
| H | 7.757006 | -1.075098 | 0.371117 |
| H | 4.464508 | -3.766653 | -0.449410 |
| H | 6.050568 | -5.465160 | -1.212566 |
| H | 9.353288 | -2.812216 | -0.387180 |
| H | 8.505222 | -5.014924 | -1.194204 |
| O | 1.284728 | -1.545545 | 1.076998 |
| H | 0.268791 | -1.421775 | 1.028744 |
| C | -2.535130 | 3.356211 | 0.278633 |
| C | 4.732563 | -0.253753 | -1.648965 |
| C | 4.105961 | 0.819940 | -1.037108 |
| O | 4.755438 | 1.810188 | -0.465361 |
| Si | 5.311868 | 3.409897 | -0.778285 |
| C | 4.240554 | 4.160615 | -2.114001 |
| C | 7.089918 | 3.273065 | -1.355723 |
| C | 5.209376 | 4.258478 | 0.874491 |
| O | 2.796329 | 0.788772 | -0.934002 |
| C | 2.063816 | 1.817126 | -0.276007 |
| H | 4.057952 | 3.443457 | -2.934797 |
| H | 4.745374 | 5.042500 | -2.548530 |
| H | 3.271110 | 4.497958 | -1.710672 |
| H | 7.170905 | 2.784994 | -2.342069 |
| H | 7.706905 | 2.704560 | -0.637490 |
| H | 7.528414 | 4.284223 | -1.444123 |
| H | 5.742586 | 3.673651 | 1.644825 |
| H | 5.679326 | 5.257171 | 0.819760 |
| H | 4.166064 | 4.401402 | 1.202209 |
| H | 2.446178 | 1.978138 | 0.744902 |
| H | 1.017799 | 1.471954 | -0.269255 |
| H | 2.134201 | 2.751776 | -0.856063 |
| C | -2.326979 | -3.585075 | -0.304088 |
| C | -1.657048 | -4.067952 | 0.827752 |
| C | -0.296824 | -4.342753 | 0.786368 |
| C | 0.377644 | -4.160680 | -0.416552 |
| C | -0.278113 | -3.774533 | -1.583333 |
| C | -1.633546 | -3.485264 | -1.517841 |
| H | -2.188955 | -4.125149 | 1.780314 |
| H | 0.253790 | -4.631623 | 1.681761 |
| N | 1.828730 | -4.286450 | -0.444576 |
| H | 0.285284 | -3.652144 | -2.508763 |
| H | -2.147239 | -3.112249 | -2.405684 |
| C | -1.780814 | 4.000632 | -0.710238 |
| C | -0.514228 | 4.497096 | -0.433521 |
| C | -0.003324 | 4.338391 | 0.851017 |
| C | -0.743857 | 3.741251 | 1.868526 |
| C | -2.011740 | 3.258304 | 1.576437 |
| H | -2.168537 | 4.053456 | -1.730302 |
| H | 0.092741 | 4.967341 | -1.207530 |
| N | 1.367350 | 4.768260 | 1.126335 |
| H | -0.315650 | 3.646100 | 2.866353 |
| H | -2.590996 | 2.762456 | 2.356914 |
| O | 2.383924 | -4.300729 | -1.524704 |
| O | 2.423126 | -4.346456 | 0.617868 |
| O | 1.825244 | 4.554098 | 2.229444 |
| O | 1.988087 | 5.301750 | 0.225630 |
| C | -5.951799 | -3.028062 | 0.749606 |
| C | -6.072843 | -1.623022 | 0.534810 |
| C | -7.024087 | -3.736629 | 1.358156 |
| C | -8.159083 | -3.083576 | 1.771230 |
| H | -6.921683 | -4.816506 | 1.503822 |
| H | -8.975160 | -3.638655 | 2.242176 |
| C | -7.246878 | -0.972071 | 1.008058 |
| C | -8.261169 | -1.681722 | 1.605325 |
| H | -7.336164 | 0.110683 | 0.899669 |
| H | -9.151924 | -1.156632 | 1.961729 |
| C | -5.994252 | 1.212274 | -1.153628 |
| C | -5.900010 | 2.621740 | -1.351555 |
| C | -7.046500 | 0.513016 | -1.809507 |
| C | -7.979076 | 1.180578 | -2.566687 |
| H | -7.105372 | -0.572891 | -1.713635 |
| H | -8.776464 | 0.619044 | -3.061825 |
| C | -6.888609 | 3.286159 | -2.128782 |
| C | -7.911811 | 2.586300 | -2.718761 |
| H | -6.810249 | 4.369983 | -2.259633 |
| H | -8.663467 | 3.107309 | -3.318395 |
| C | 3.850064 | -1.300081 | -2.275649 |
| H | 4.434975 | -2.194293 | -2.546877 |
| H | 3.040592 | -1.603619 | -1.590069 |
| H | 3.360229 | -0.927799 | -3.195431 |
| C | 6.133146 | -0.084330 | -2.174465 |
| H | 6.137548 | 0.477343 | -3.129601 |
| H | 6.784623 | 0.458701 | -1.469998 |
| H | 6.594950 | -1.065063 | -2.374432 |
| Charge: | 0 |
| Multiplicity: | 1 |