| Title: | Mannich_S_initial_TS27_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489937 |
| 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_TS27_1 | |||
| C | 1.026126 | 3.824939 | 0.808485 |
| H | 1.490987 | 5.721382 | 1.672507 |
| C | 1.894676 | 4.792024 | 1.259166 |
| C | 2.940879 | 2.412462 | 0.187607 |
| C | 1.576366 | 2.622270 | 0.268454 |
| C | 3.079585 | -0.061740 | 0.031559 |
| C | 3.475256 | 1.175051 | -0.445742 |
| C | 4.724760 | -1.187548 | -1.313532 |
| C | 3.743494 | -1.268806 | -0.351301 |
| H | 5.242220 | -2.099051 | -1.627846 |
| O | 2.066182 | -0.125938 | 0.947093 |
| O | 0.727891 | 1.682237 | -0.245231 |
| P | 0.527288 | 0.199389 | 0.460511 |
| O | 0.093851 | -0.727617 | -0.652685 |
| O | -0.350657 | 0.278959 | 1.667438 |
| H | -2.017254 | -0.181663 | 0.882146 |
| H | -3.248894 | -4.861782 | 4.083808 |
| C | -3.189048 | -3.997318 | 3.416880 |
| C | -3.007583 | -1.798399 | 1.708037 |
| C | -2.114791 | -3.882694 | 2.543573 |
| C | -4.176620 | -3.009913 | 3.455082 |
| C | -4.068315 | -1.911287 | 2.610885 |
| C | -2.007826 | -2.789695 | 1.672335 |
| H | -1.328865 | -4.642381 | 2.519598 |
| H | -5.012895 | -3.084037 | 4.154550 |
| H | -4.814423 | -1.112307 | 2.652393 |
| N | -2.912469 | -0.693523 | 0.823813 |
| C | -3.927709 | -0.221961 | 0.079334 |
| H | -4.931083 | -0.457878 | 0.449177 |
| C | -3.783402 | 1.089351 | -0.583659 |
| C | -3.571045 | 3.523732 | -1.947077 |
| C | -4.897445 | 1.929748 | -0.712398 |
| C | -2.557967 | 1.494338 | -1.127285 |
| C | -2.450696 | 2.706306 | -1.799907 |
| C | -4.794321 | 3.136178 | -1.399146 |
| H | -5.853265 | 1.643008 | -0.265578 |
| H | -1.679274 | 0.851529 | -1.046248 |
| H | -1.480377 | 3.010917 | -2.200140 |
| H | -5.666175 | 3.789947 | -1.483420 |
| H | -3.489024 | 4.478437 | -2.473875 |
| O | -0.969818 | -2.779390 | 0.826076 |
| H | -0.879984 | -1.976536 | 0.259592 |
| C | 3.453055 | -2.573650 | 0.301588 |
| C | -4.488838 | -1.532989 | -1.530030 |
| C | -3.209096 | -1.614099 | -2.089756 |
| O | -2.314066 | -2.431257 | -1.631371 |
| Si | -1.652557 | -3.938376 | -2.211255 |
| C | 0.164190 | -3.625626 | -2.500639 |
| C | -2.616446 | -4.271388 | -3.786728 |
| C | -2.002608 | -5.254133 | -0.942920 |
| O | -2.865210 | -0.760152 | -3.025565 |
| C | -1.500452 | -0.637663 | -3.434401 |
| H | 0.386828 | -3.460153 | -3.569284 |
| H | 0.775934 | -4.475065 | -2.150039 |
| H | 0.480735 | -2.727415 | -1.942002 |
| H | -2.509411 | -3.461358 | -4.529550 |
| H | -3.693084 | -4.398808 | -3.573276 |
| H | -2.258859 | -5.204225 | -4.259308 |
| H | -1.445842 | -5.062876 | -0.012692 |
| H | -3.076597 | -5.316876 | -0.698600 |
| H | -1.686615 | -6.235979 | -1.341213 |
| H | -1.250261 | -1.446554 | -4.140745 |
| H | -0.822309 | -0.654880 | -2.564828 |
| H | -1.442118 | 0.328849 | -3.952297 |
| C | -0.439532 | 4.063277 | 0.904602 |
| C | -1.268512 | 3.176346 | 1.603318 |
| C | -2.628667 | 3.431667 | 1.730669 |
| C | -3.155436 | 4.582928 | 1.157908 |
| C | -2.355888 | 5.494160 | 0.474826 |
| C | -0.997191 | 5.226985 | 0.353660 |
| H | -0.855182 | 2.261817 | 2.035105 |
| H | -3.282923 | 2.739683 | 2.261584 |
| N | -4.601643 | 4.820513 | 1.236099 |
| H | -2.805377 | 6.384652 | 0.034336 |
| H | -0.357033 | 5.925408 | -0.192655 |
| C | 2.143926 | -3.046546 | 0.446009 |
| C | 1.887310 | -4.277324 | 1.033863 |
| C | 2.956597 | -5.044915 | 1.479697 |
| C | 4.272361 | -4.608293 | 1.355564 |
| C | 4.511445 | -3.370374 | 0.767571 |
| H | 1.309356 | -2.448210 | 0.089294 |
| H | 0.863064 | -4.631265 | 1.144833 |
| N | 2.686382 | -6.348694 | 2.105222 |
| H | 5.086888 | -5.231242 | 1.726963 |
| H | 5.539181 | -3.005887 | 0.686609 |
| O | -5.049799 | 5.774262 | 0.634305 |
| O | -5.270382 | 4.039631 | 1.879217 |
| O | 3.636798 | -7.007750 | 2.467362 |
| O | 1.527301 | -6.688412 | 2.218486 |
| C | 3.298492 | 4.596223 | 1.271062 |
| C | 3.834069 | 3.380668 | 0.760744 |
| C | 4.172082 | 5.576419 | 1.817042 |
| C | 5.525151 | 5.354879 | 1.881545 |
| H | 3.742299 | 6.508152 | 2.197403 |
| H | 6.189455 | 6.111824 | 2.307552 |
| C | 5.237832 | 3.170344 | 0.869649 |
| C | 6.057758 | 4.129981 | 1.413264 |
| H | 5.667074 | 2.226891 | 0.528062 |
| H | 7.132058 | 3.940991 | 1.492010 |
| C | 4.427388 | 1.235514 | -1.517086 |
| C | 5.058014 | 0.035627 | -1.949135 |
| C | 4.748651 | 2.446884 | -2.190718 |
| C | 5.661861 | 2.463314 | -3.217703 |
| H | 4.251597 | 3.371980 | -1.891081 |
| H | 5.887855 | 3.404730 | -3.726400 |
| C | 6.007655 | 0.084963 | -3.006415 |
| C | 6.308465 | 1.272226 | -3.627059 |
| H | 6.490400 | -0.845045 | -3.322151 |
| H | 7.037494 | 1.299906 | -4.441685 |
| C | -5.549730 | -0.769983 | -2.284226 |
| H | -6.342441 | -0.428012 | -1.595274 |
| H | -5.146012 | 0.107241 | -2.808852 |
| H | -6.033550 | -1.428264 | -3.030496 |
| C | -4.990977 | -2.744027 | -0.773901 |
| H | -5.402557 | -3.496164 | -1.474700 |
| H | -4.206924 | -3.223343 | -0.170633 |
| H | -5.811419 | -2.462977 | -0.090341 |
| Charge: | 0 |
| Multiplicity: | 1 |