| Title: | Mannich_S_initial_TS371_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490083 |
| 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_TS371_0 | |||
| C | 0.894018 | 3.595572 | 1.283387 |
| H | 1.258234 | 5.528211 | 2.119706 |
| C | 1.705578 | 4.627649 | 1.687853 |
| C | 2.864934 | 2.358270 | 0.479362 |
| C | 1.508012 | 2.444149 | 0.709854 |
| C | 3.134149 | -0.091878 | 0.078069 |
| C | 3.391530 | 1.212267 | -0.313864 |
| C | 4.546284 | -0.968031 | -1.665157 |
| C | 3.760003 | -1.207110 | -0.560951 |
| H | 5.030477 | -1.809085 | -2.170775 |
| O | 2.333184 | -0.337174 | 1.150840 |
| O | 0.711513 | 1.417038 | 0.303827 |
| P | 0.718473 | 0.001001 | 1.165462 |
| O | -0.034069 | -0.935112 | 0.219897 |
| O | 0.280664 | 0.164050 | 2.567363 |
| H | -1.849877 | -0.326601 | 0.245256 |
| H | -4.880023 | -2.889011 | 4.539849 |
| C | -4.465927 | -2.339356 | 3.690113 |
| C | -3.384279 | -0.952754 | 1.509620 |
| C | -3.280830 | -2.767067 | 3.104460 |
| C | -5.108441 | -1.199478 | 3.205188 |
| C | -4.557389 | -0.508082 | 2.132118 |
| C | -2.717538 | -2.090992 | 2.014248 |
| H | -2.747404 | -3.645590 | 3.475972 |
| H | -6.026525 | -0.833479 | 3.671344 |
| H | -5.040833 | 0.405495 | 1.775779 |
| N | -2.864931 | -0.260749 | 0.387337 |
| C | -3.610007 | 0.320238 | -0.571196 |
| H | -4.665680 | 0.432751 | -0.313551 |
| C | -3.058795 | 1.428521 | -1.378782 |
| C | -2.100870 | 3.577362 | -2.899524 |
| C | -3.943648 | 2.382196 | -1.902373 |
| C | -1.686977 | 1.572554 | -1.615454 |
| C | -1.212560 | 2.642134 | -2.368842 |
| C | -3.469331 | 3.448857 | -2.659356 |
| H | -5.014399 | 2.302815 | -1.693781 |
| H | -0.965398 | 0.870420 | -1.196293 |
| H | -0.135567 | 2.745279 | -2.527831 |
| H | -4.172074 | 4.190526 | -3.048138 |
| H | -1.724816 | 4.418414 | -3.489164 |
| O | -1.613224 | -2.622487 | 1.469784 |
| H | -1.031284 | -1.979151 | 0.977520 |
| C | 3.663687 | -2.586568 | -0.011130 |
| C | -4.222363 | -1.104092 | -2.056337 |
| C | -2.928424 | -1.628166 | -2.154204 |
| O | -2.463353 | -2.494204 | -1.310106 |
| Si | -2.429889 | -4.237112 | -1.269515 |
| C | -0.693886 | -4.682718 | -0.785206 |
| C | -2.864181 | -4.728482 | -3.027043 |
| C | -3.701634 | -4.868861 | -0.063819 |
| O | -2.090702 | -1.111905 | -3.025107 |
| C | -0.700268 | -1.437264 | -2.952479 |
| H | 0.058050 | -4.203598 | -1.434501 |
| H | -0.539394 | -5.775860 | -0.825182 |
| H | -0.529095 | -4.343755 | 0.249988 |
| H | -2.140862 | -4.334479 | -3.762613 |
| H | -3.869579 | -4.365561 | -3.307689 |
| H | -2.870647 | -5.829215 | -3.124287 |
| H | -3.624187 | -4.355091 | 0.908663 |
| H | -4.731450 | -4.755220 | -0.440858 |
| H | -3.522345 | -5.946083 | 0.109517 |
| H | -0.533163 | -2.460572 | -3.327879 |
| H | -0.325320 | -1.338386 | -1.920164 |
| H | -0.202550 | -0.716960 | -3.614799 |
| C | -0.590247 | 3.687229 | 1.314014 |
| C | -1.368940 | 2.744576 | 2.000581 |
| C | -2.753245 | 2.762762 | 1.887208 |
| C | -3.351056 | 3.739303 | 1.095862 |
| C | -2.608971 | 4.730445 | 0.462637 |
| C | -1.224577 | 4.695167 | 0.575986 |
| H | -0.885446 | 1.957986 | 2.587171 |
| H | -3.360737 | 2.009044 | 2.389969 |
| N | -4.792606 | 3.682294 | 0.848081 |
| H | -3.114238 | 5.482299 | -0.143726 |
| H | -0.620331 | 5.431217 | 0.038742 |
| C | 2.440111 | -3.188690 | 0.316901 |
| C | 2.403229 | -4.491750 | 0.801029 |
| C | 3.593013 | -5.194072 | 0.954968 |
| C | 4.823370 | -4.625296 | 0.646804 |
| C | 4.847497 | -3.320975 | 0.166801 |
| H | 1.506013 | -2.636745 | 0.188833 |
| H | 1.461147 | -4.974840 | 1.058623 |
| N | 3.547295 | -6.578480 | 1.452880 |
| H | 5.738937 | -5.199792 | 0.791549 |
| H | 5.809292 | -2.852415 | -0.057990 |
| O | -5.316921 | 4.627366 | 0.302334 |
| O | -5.384821 | 2.667408 | 1.168683 |
| O | 4.602583 | -7.151914 | 1.614762 |
| O | 2.456855 | -7.063800 | 1.664895 |
| C | 3.120832 | 4.540547 | 1.593239 |
| C | 3.715571 | 3.393828 | 0.991293 |
| C | 3.955650 | 5.577826 | 2.091566 |
| C | 5.323413 | 5.479777 | 2.016904 |
| H | 3.486395 | 6.455277 | 2.546987 |
| H | 5.955851 | 6.281187 | 2.408761 |
| C | 5.134851 | 3.314579 | 0.945113 |
| C | 5.916172 | 4.328904 | 1.444952 |
| H | 5.605578 | 2.426818 | 0.517153 |
| H | 7.005718 | 4.242426 | 1.407079 |
| C | 4.139095 | 1.442324 | -1.518376 |
| C | 4.722633 | 0.334662 | -2.195111 |
| C | 4.291187 | 2.735162 | -2.095235 |
| C | 5.005460 | 2.913638 | -3.255979 |
| H | 3.822936 | 3.595148 | -1.612750 |
| H | 5.102754 | 3.916253 | -3.682005 |
| C | 5.466649 | 0.550901 | -3.387488 |
| C | 5.611659 | 1.813029 | -3.907776 |
| H | 5.917228 | -0.311733 | -3.888074 |
| H | 6.183218 | 1.969762 | -4.826769 |
| C | -4.768960 | -0.336622 | -3.235031 |
| H | -5.597386 | 0.319466 | -2.919621 |
| H | -4.004195 | 0.282333 | -3.725098 |
| H | -5.178981 | -1.038992 | -3.985848 |
| C | -5.241772 | -1.893762 | -1.265570 |
| H | -5.633880 | -2.744233 | -1.856190 |
| H | -4.831863 | -2.286200 | -0.323027 |
| H | -6.105562 | -1.254794 | -1.013532 |
| Charge: | 0 |
| Multiplicity: | 1 |