| Title: | Mannich_R_initial_TS362_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490402 |
| 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_TS362_0 | |||
| C | -3.155209 | 2.617490 | 0.218713 |
| H | -4.419109 | 4.341616 | 0.135352 |
| C | -4.367117 | 3.249047 | 0.102790 |
| C | -4.259811 | 0.416281 | 0.051358 |
| C | -3.125253 | 1.196244 | 0.176878 |
| C | -3.151242 | -1.643021 | -0.755067 |
| C | -4.086208 | -1.065189 | 0.087362 |
| C | -3.448005 | -3.814400 | 0.232802 |
| C | -2.769640 | -3.013820 | -0.654731 |
| H | -3.184387 | -4.873277 | 0.317017 |
| O | -2.530528 | -0.880981 | -1.696359 |
| O | -1.896559 | 0.604018 | 0.199988 |
| P | -1.319821 | 0.164702 | -1.294309 |
| O | -0.047911 | -0.601880 | -0.967352 |
| O | -1.315665 | 1.272738 | -2.274258 |
| H | 1.162246 | 0.429632 | -0.210301 |
| H | 1.695341 | -0.623683 | 5.519467 |
| C | 1.732628 | -0.317252 | 4.470179 |
| C | 1.812025 | 0.441358 | 1.772424 |
| C | 1.166396 | -1.130492 | 3.492500 |
| C | 2.327734 | 0.890671 | 4.107505 |
| C | 2.349768 | 1.266311 | 2.766368 |
| C | 1.191877 | -0.776898 | 2.137913 |
| H | 0.686542 | -2.077772 | 3.751451 |
| H | 2.752387 | 1.554603 | 4.865294 |
| H | 2.772458 | 2.234033 | 2.481543 |
| N | 1.890996 | 0.812114 | 0.413146 |
| C | 2.922325 | 1.474056 | -0.146729 |
| H | 3.588282 | 1.972295 | 0.561829 |
| C | 2.694160 | 2.264237 | -1.378409 |
| C | 2.240834 | 3.890314 | -3.609683 |
| C | 3.442210 | 3.434583 | -1.566975 |
| C | 1.728202 | 1.908740 | -2.326249 |
| C | 1.497136 | 2.723680 | -3.430134 |
| C | 3.215686 | 4.244735 | -2.675691 |
| H | 4.183035 | 3.734487 | -0.819736 |
| H | 1.121039 | 1.011598 | -2.206672 |
| H | 0.707629 | 2.443732 | -4.131371 |
| H | 3.788760 | 5.167503 | -2.796510 |
| H | 2.053041 | 4.533473 | -4.474452 |
| O | 0.696850 | -1.664835 | 1.263819 |
| H | 0.376888 | -1.287347 | 0.389767 |
| C | -1.547406 | -3.474594 | -1.363193 |
| C | 4.315412 | 0.051115 | -0.870402 |
| C | 4.865228 | -0.085680 | 0.410889 |
| O | 4.437830 | -0.929557 | 1.292429 |
| Si | 4.728660 | -2.586580 | 1.742226 |
| C | 3.355489 | -3.642665 | 1.081380 |
| C | 4.773825 | -2.509386 | 3.603824 |
| C | 6.382748 | -2.994100 | 0.965775 |
| O | 5.777099 | 0.784604 | 0.808086 |
| C | 6.130924 | 0.836986 | 2.184033 |
| H | 3.360831 | -4.623711 | 1.591478 |
| H | 3.478266 | -3.820920 | -0.000668 |
| H | 2.371233 | -3.166212 | 1.242649 |
| H | 4.854214 | -3.523119 | 4.035382 |
| H | 3.844058 | -2.047000 | 3.980210 |
| H | 5.627067 | -1.913674 | 3.971466 |
| H | 6.678008 | -4.030161 | 1.211187 |
| H | 7.188243 | -2.324136 | 1.315086 |
| H | 6.324367 | -2.922269 | -0.135370 |
| H | 6.703909 | -0.058881 | 2.473979 |
| H | 5.230414 | 0.922119 | 2.814768 |
| H | 6.761552 | 1.729194 | 2.291165 |
| C | -1.851004 | 3.320681 | 0.366085 |
| C | -1.308245 | 4.060821 | -0.690210 |
| C | -0.047352 | 4.639388 | -0.575593 |
| C | 0.670896 | 4.444481 | 0.599637 |
| C | 0.159289 | 3.711097 | 1.666506 |
| C | -1.106848 | 3.157260 | 1.542877 |
| H | -1.859069 | 4.137353 | -1.629708 |
| H | 0.399122 | 5.200173 | -1.398287 |
| N | 2.017487 | 5.004120 | 0.709120 |
| H | 0.745883 | 3.575747 | 2.575133 |
| H | -1.516752 | 2.562992 | 2.363113 |
| C | -0.529012 | -4.070428 | -0.607098 |
| C | 0.705328 | -4.361620 | -1.173100 |
| C | 0.915916 | -4.046255 | -2.510040 |
| C | -0.092496 | -3.505987 | -3.304136 |
| C | -1.323422 | -3.226235 | -2.725649 |
| H | -0.681764 | -4.243065 | 0.460759 |
| H | 1.507855 | -4.797432 | -0.579859 |
| N | 2.248157 | -4.250194 | -3.090225 |
| H | 0.104779 | -3.286731 | -4.354022 |
| H | -2.108376 | -2.769052 | -3.329595 |
| O | 2.303136 | 5.946811 | 0.007261 |
| O | 2.788626 | 4.478887 | 1.494922 |
| O | 3.157157 | -4.547102 | -2.336573 |
| O | 2.376852 | -4.099647 | -4.284229 |
| C | -5.565426 | 2.505540 | -0.086636 |
| C | -5.517647 | 1.080106 | -0.131278 |
| C | -6.813220 | 3.164242 | -0.260873 |
| C | -7.962943 | 2.451372 | -0.498067 |
| H | -6.839058 | 4.257311 | -0.213495 |
| H | -8.915271 | 2.970993 | -0.635976 |
| C | -6.721467 | 0.373330 | -0.405018 |
| H | -6.691142 | -0.715715 | -0.484052 |
| C | -7.910423 | 1.039675 | -0.582251 |
| H | -8.821885 | 0.474564 | -0.796880 |
| C | -4.739233 | -1.893500 | 1.061033 |
| C | -4.451717 | -3.290322 | 1.087967 |
| C | -5.638400 | -1.378871 | 2.037691 |
| C | -6.259095 | -2.209124 | 2.940200 |
| H | -5.833050 | -0.305659 | 2.072766 |
| H | -6.945724 | -1.786643 | 3.679324 |
| C | -5.120397 | -4.125944 | 2.024651 |
| C | -6.012463 | -3.602705 | 2.927262 |
| H | -4.898816 | -5.197718 | 2.020851 |
| H | -6.518462 | -4.253905 | 3.645474 |
| C | 5.157381 | 0.750062 | -1.914382 |
| H | 5.948608 | 0.066975 | -2.276593 |
| H | 4.537836 | 1.033900 | -2.779346 |
| H | 5.643234 | 1.657343 | -1.525686 |
| C | 3.427436 | -1.064702 | -1.364594 |
| H | 4.018545 | -1.944261 | -1.682233 |
| H | 2.705864 | -1.395947 | -0.601760 |
| H | 2.849819 | -0.725811 | -2.240858 |
| Charge: | 0 |
| Multiplicity: | 1 |