| Title: | Mannich_R_initial_TS258_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490365 |
| 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_initial_TS258_0 | |||
| C | -3.325356 | -2.206493 | 0.941632 |
| H | -4.654930 | -3.442352 | 2.069487 |
| C | -4.449803 | -2.432583 | 1.700537 |
| C | -3.975340 | 0.148023 | 0.678526 |
| C | -3.076047 | -0.884238 | 0.460746 |
| C | -2.566237 | 2.103863 | 0.137392 |
| C | -3.774000 | 1.454012 | -0.008113 |
| C | -3.239341 | 3.906441 | -1.292018 |
| C | -2.266804 | 3.338095 | -0.504612 |
| H | -3.043257 | 4.864324 | -1.783501 |
| O | -1.588357 | 1.505681 | 0.883337 |
| O | -1.967651 | -0.687989 | -0.305031 |
| P | -0.732394 | 0.339436 | 0.103001 |
| O | -0.132925 | 0.842751 | -1.170643 |
| O | 0.176786 | -0.298911 | 1.122812 |
| H | 1.487287 | 0.279903 | -1.140676 |
| H | 5.357314 | 4.435211 | 0.081935 |
| C | 4.796349 | 3.534410 | -0.180532 |
| C | 3.302460 | 1.256058 | -0.836000 |
| C | 3.820210 | 3.060892 | 0.687969 |
| C | 5.036571 | 2.873479 | -1.385844 |
| C | 4.282439 | 1.748326 | -1.704448 |
| C | 3.054883 | 1.927723 | 0.380259 |
| H | 3.619821 | 3.568934 | 1.634160 |
| H | 5.788484 | 3.245669 | -2.085766 |
| H | 4.439895 | 1.247995 | -2.664130 |
| N | 2.519908 | 0.121354 | -1.167857 |
| C | 2.979832 | -0.974301 | -1.801327 |
| H | 3.915329 | -0.839644 | -2.351763 |
| C | 1.991589 | -1.845720 | -2.471940 |
| C | 0.121288 | -3.435578 | -3.810513 |
| C | 2.268928 | -2.335694 | -3.754009 |
| C | 0.780134 | -2.177907 | -1.858265 |
| C | -0.155042 | -2.959011 | -2.528979 |
| C | 1.337809 | -3.128375 | -4.420846 |
| H | 3.218369 | -2.086435 | -4.238830 |
| H | 0.581523 | -1.844619 | -0.838566 |
| H | -1.107273 | -3.189175 | -2.044013 |
| H | 1.560500 | -3.502797 | -5.423732 |
| H | -0.614346 | -4.051296 | -4.335590 |
| O | 2.162273 | 1.543701 | 1.299000 |
| H | 1.604445 | 0.753872 | 1.086328 |
| C | -0.934672 | 3.975646 | -0.347925 |
| C | 4.080741 | -2.341256 | -0.597891 |
| C | 3.540566 | -1.999300 | 0.652195 |
| O | 3.879550 | -0.935468 | 1.302628 |
| Si | 5.101371 | -0.412787 | 2.429740 |
| C | 5.858397 | -1.997818 | 3.083520 |
| C | 4.153792 | 0.545568 | 3.710883 |
| C | 6.370213 | 0.611684 | 1.527003 |
| O | 2.569578 | -2.722405 | 1.156198 |
| C | 2.003973 | -2.367481 | 2.421881 |
| H | 6.664452 | -1.759580 | 3.801234 |
| H | 6.307407 | -2.593693 | 2.268819 |
| H | 5.124274 | -2.633089 | 3.609238 |
| H | 3.534961 | -0.119175 | 4.338017 |
| H | 3.476902 | 1.261983 | 3.213296 |
| H | 4.841338 | 1.100688 | 4.373289 |
| H | 6.925053 | 1.227042 | 2.258872 |
| H | 5.903182 | 1.302035 | 0.804502 |
| H | 7.102330 | -0.016827 | 0.992628 |
| H | 1.290379 | -3.168780 | 2.651268 |
| H | 1.478829 | -1.405218 | 2.343139 |
| H | 2.786519 | -2.347760 | 3.196351 |
| C | -2.427599 | -3.335485 | 0.580549 |
| C | -1.054922 | -3.295465 | 0.861146 |
| C | -0.230274 | -4.356185 | 0.505451 |
| C | -0.785139 | -5.460301 | -0.130851 |
| C | -2.144958 | -5.539943 | -0.409714 |
| C | -2.959765 | -4.470794 | -0.049510 |
| H | -0.626385 | -2.403223 | 1.325897 |
| H | 0.845933 | -4.325451 | 0.678766 |
| N | 0.100057 | -6.556767 | -0.551582 |
| H | -2.544064 | -6.419671 | -0.915890 |
| H | -4.027316 | -4.504205 | -0.283480 |
| C | -0.206556 | 4.351016 | -1.484824 |
| C | 1.015326 | 5.003017 | -1.367444 |
| C | 1.506039 | 5.273576 | -0.094564 |
| C | 0.822310 | 4.886182 | 1.053886 |
| C | -0.395274 | 4.231487 | 0.920053 |
| H | -0.597373 | 4.106251 | -2.475382 |
| H | 1.594010 | 5.296088 | -2.243696 |
| N | 2.783415 | 5.983035 | 0.039998 |
| H | 1.244879 | 5.102876 | 2.035087 |
| H | -0.939371 | 3.919576 | 1.813672 |
| O | 1.287525 | -6.436822 | -0.333785 |
| O | -0.408396 | -7.514217 | -1.092315 |
| O | 3.345762 | 6.335125 | -0.974188 |
| O | 3.210794 | 6.172658 | 1.160999 |
| C | -5.330172 | -1.381094 | 2.060970 |
| C | -5.086767 | -0.071778 | 1.558543 |
| C | -6.440487 | -1.608405 | 2.919800 |
| C | -7.268120 | -0.576723 | 3.287752 |
| H | -6.617970 | -2.622624 | 3.290695 |
| H | -8.117065 | -0.759924 | 3.952241 |
| C | -5.951211 | 0.979276 | 1.975714 |
| H | -5.759600 | 1.996862 | 1.628905 |
| C | -7.010205 | 0.733065 | 2.816129 |
| H | -7.656204 | 1.558380 | 3.128579 |
| C | -4.762564 | 2.020563 | -0.881776 |
| C | -4.492171 | 3.273331 | -1.504753 |
| C | -5.987733 | 1.367134 | -1.192828 |
| C | -6.906809 | 1.947410 | -2.034318 |
| H | -6.195017 | 0.384974 | -0.764338 |
| H | -7.839448 | 1.422934 | -2.260728 |
| C | -5.468341 | 3.854855 | -2.359521 |
| C | -6.654208 | 3.212271 | -2.616230 |
| H | -5.250684 | 4.823344 | -2.820182 |
| H | -7.396012 | 3.666352 | -3.279097 |
| C | 3.806404 | -3.739421 | -1.106206 |
| H | 4.448542 | -4.474881 | -0.585234 |
| H | 2.760925 | -4.049636 | -0.966337 |
| H | 4.033292 | -3.806401 | -2.182949 |
| C | 5.475119 | -1.820558 | -0.889209 |
| H | 5.717646 | -1.978066 | -1.955222 |
| H | 5.576980 | -0.744330 | -0.680451 |
| H | 6.243424 | -2.365334 | -0.307737 |
| Charge: | 0 |
| Multiplicity: | 1 |