| Title: | Mannich_R_second_TS175 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490526 |
| 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_R_second_TS175 | |||
| C | 0.273861 | -3.591288 | -0.106704 |
| H | -0.082249 | -5.235875 | -1.430410 |
| C | 0.626388 | -4.466176 | -1.111405 |
| C | 2.516532 | -2.576259 | -0.245576 |
| C | 1.252342 | -2.639781 | 0.314535 |
| C | 3.120180 | -0.255771 | 0.352295 |
| C | 3.485836 | -1.588273 | 0.303304 |
| C | 5.208837 | 0.371377 | 1.367611 |
| C | 3.979280 | 0.748799 | 0.883472 |
| H | 5.885732 | 1.131760 | 1.769315 |
| O | 1.877969 | 0.108401 | -0.087422 |
| O | 0.936067 | -1.763993 | 1.309902 |
| P | 0.594971 | -0.190722 | 0.934766 |
| O | 0.692943 | 0.620862 | 2.169007 |
| O | -0.614607 | -0.174001 | 0.019628 |
| H | -1.456986 | 0.188710 | -1.399980 |
| H | -6.947628 | -1.743060 | -2.038754 |
| C | -5.963819 | -1.266226 | -2.047914 |
| C | -3.449264 | -0.052479 | -2.028166 |
| C | -5.152524 | -1.359084 | -0.924820 |
| C | -5.519212 | -0.584051 | -3.182808 |
| C | -4.261624 | 0.004863 | -3.167390 |
| C | -3.884269 | -0.761039 | -0.889474 |
| H | -5.491540 | -1.905424 | -0.041729 |
| H | -6.139695 | -0.526331 | -4.080445 |
| H | -3.888152 | 0.510980 | -4.062075 |
| N | -2.185194 | 0.581483 | -2.021615 |
| C | -1.926400 | 1.763373 | -2.570823 |
| H | -2.723084 | 2.178572 | -3.188942 |
| C | -0.555482 | 2.118245 | -2.981562 |
| C | 1.986553 | 2.751181 | -3.982994 |
| C | -0.366328 | 3.248681 | -3.791191 |
| C | 0.545435 | 1.297574 | -2.693518 |
| C | 1.802430 | 1.610985 | -3.199499 |
| C | 0.897042 | 3.571925 | -4.277767 |
| H | -1.223202 | 3.874504 | -4.053191 |
| H | 0.438433 | 0.402814 | -2.078946 |
| H | 2.640451 | 0.942750 | -2.983181 |
| H | 1.028078 | 4.458399 | -4.904010 |
| H | 2.977227 | 2.992554 | -4.378906 |
| O | -3.184618 | -0.870964 | 0.244159 |
| H | -2.232601 | -0.588939 | 0.207193 |
| C | 3.548347 | 2.169702 | 0.919504 |
| C | -2.619420 | 3.463416 | -1.135148 |
| C | -2.440494 | 2.792897 | 0.082663 |
| O | -3.374168 | 2.007860 | 0.529505 |
| Si | -3.746049 | 1.601171 | 2.199593 |
| C | -2.525776 | 0.447347 | 2.996214 |
| C | -5.457457 | 0.873157 | 2.060321 |
| C | -3.791396 | 3.265737 | 3.064634 |
| O | -1.407987 | 2.842373 | 0.894715 |
| C | -0.099949 | 3.265997 | 0.543481 |
| H | -2.641280 | -0.579035 | 2.611286 |
| H | -2.726322 | 0.429671 | 4.084244 |
| H | -1.479170 | 0.763879 | 2.844219 |
| H | -5.881167 | 0.713018 | 3.068367 |
| H | -5.428049 | -0.101639 | 1.547884 |
| H | -6.138712 | 1.538914 | 1.502900 |
| H | -4.172194 | 3.145571 | 4.095219 |
| H | -4.458360 | 3.973814 | 2.540977 |
| H | -2.785264 | 3.714061 | 3.128230 |
| H | 0.183204 | 2.854549 | -0.436435 |
| H | 0.551401 | 2.834467 | 1.315241 |
| H | -0.030466 | 4.363696 | 0.534107 |
| C | -1.083589 | -3.640283 | 0.497299 |
| C | -2.193497 | -3.925905 | -0.312945 |
| C | -3.474601 | -4.000664 | 0.218028 |
| C | -3.646076 | -3.765042 | 1.576289 |
| C | -2.569837 | -3.492452 | 2.413582 |
| C | -1.292942 | -3.434439 | 1.871190 |
| H | -2.060545 | -4.061233 | -1.389210 |
| H | -4.338987 | -4.205739 | -0.413571 |
| N | -5.001535 | -3.766759 | 2.138712 |
| H | -2.741708 | -3.321329 | 3.476741 |
| H | -0.447790 | -3.217825 | 2.524248 |
| C | 3.462166 | 2.854313 | 2.137540 |
| C | 3.068885 | 4.188784 | 2.175694 |
| C | 2.742715 | 4.822828 | 0.981909 |
| C | 2.822394 | 4.171815 | -0.245733 |
| C | 3.234395 | 2.846556 | -0.265828 |
| H | 3.673478 | 2.322669 | 3.068265 |
| H | 2.985516 | 4.732683 | 3.117591 |
| N | 2.245028 | 6.203651 | 1.021288 |
| H | 2.549791 | 4.696354 | -1.163046 |
| H | 3.303428 | 2.321096 | -1.218422 |
| O | -5.933861 | -3.875541 | 1.365779 |
| O | -5.116915 | -3.651418 | 3.338550 |
| O | 2.459799 | 6.853764 | 2.019273 |
| O | 1.633884 | 6.603965 | 0.050016 |
| C | 1.884108 | -4.403835 | -1.762559 |
| C | 2.838727 | -3.433038 | -1.346794 |
| C | 2.200016 | -5.278478 | -2.838972 |
| C | 3.399547 | -5.178097 | -3.499032 |
| H | 1.462201 | -6.028817 | -3.139353 |
| H | 3.630884 | -5.851806 | -4.328698 |
| C | 4.063717 | -3.339650 | -2.065211 |
| H | 4.792973 | -2.578142 | -1.780458 |
| C | 4.335085 | -4.188151 | -3.111707 |
| H | 5.281411 | -4.096380 | -3.652267 |
| C | 4.747840 | -1.985486 | 0.857472 |
| C | 5.621686 | -0.986129 | 1.374550 |
| C | 5.151657 | -3.346825 | 0.956622 |
| C | 6.369050 | -3.686584 | 1.496164 |
| H | 4.477819 | -4.131779 | 0.608268 |
| H | 6.654878 | -4.739925 | 1.565412 |
| C | 6.880163 | -1.367314 | 1.915802 |
| C | 7.252123 | -2.687571 | 1.971369 |
| H | 7.544456 | -0.586502 | 2.298635 |
| H | 8.219945 | -2.971134 | 2.394038 |
| C | -1.843851 | 4.734376 | -1.430310 |
| H | -2.235239 | 5.193108 | -2.353211 |
| H | -1.970910 | 5.487349 | -0.629333 |
| H | -0.763706 | 4.593235 | -1.580666 |
| C | -4.055689 | 3.485479 | -1.632080 |
| H | -4.096345 | 3.783916 | -2.695439 |
| H | -4.552814 | 2.509164 | -1.527754 |
| H | -4.657511 | 4.227508 | -1.071451 |
| Charge: | 0 |
| Multiplicity: | 1 |