| Title: | Mannich_R_initial_TS354_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490398 |
| 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_TS354_1 | |||
| C | 2.292581 | 2.989299 | -0.383520 |
| H | 2.859405 | 4.471083 | 1.049985 |
| C | 2.990780 | 3.439084 | 0.711606 |
| C | 3.352703 | 0.778100 | -0.144045 |
| C | 2.507066 | 1.645447 | -0.809293 |
| C | 2.331587 | -1.393779 | -0.756474 |
| C | 3.476486 | -0.630252 | -0.610008 |
| C | 3.608461 | -3.397530 | -1.141111 |
| C | 2.381529 | -2.797229 | -0.993497 |
| H | 3.664430 | -4.476641 | -1.314815 |
| O | 1.107452 | -0.833911 | -0.587719 |
| O | 1.814593 | 1.193199 | -1.896249 |
| P | 0.463741 | 0.286934 | -1.635974 |
| O | 0.010339 | -0.299620 | -2.913479 |
| O | -0.483330 | 1.042730 | -0.709702 |
| H | -1.125076 | -0.166833 | 0.456839 |
| H | 2.838984 | -0.672507 | 4.678281 |
| C | 2.011425 | -0.720830 | 3.965454 |
| C | -0.102830 | -0.811508 | 2.139476 |
| C | 1.609232 | 0.434337 | 3.303592 |
| C | 1.385608 | -1.936681 | 3.689642 |
| C | 0.341243 | -1.976098 | 2.770663 |
| C | 0.565564 | 0.410065 | 2.374250 |
| H | 2.110755 | 1.389535 | 3.478211 |
| H | 1.718163 | -2.857840 | 4.175225 |
| H | -0.127404 | -2.933148 | 2.525116 |
| N | -1.191560 | -0.836022 | 1.237130 |
| C | -2.241505 | -1.660425 | 1.289703 |
| H | -2.149845 | -2.487894 | 1.998879 |
| C | -2.984217 | -1.984363 | 0.049253 |
| C | -4.446929 | -2.661148 | -2.242908 |
| C | -3.682632 | -3.199557 | -0.019174 |
| C | -3.005309 | -1.122321 | -1.055395 |
| C | -3.729147 | -1.466082 | -2.195098 |
| C | -4.421085 | -3.531642 | -1.151529 |
| H | -3.629668 | -3.906426 | 0.813717 |
| H | -2.448343 | -0.181483 | -1.053598 |
| H | -3.713730 | -0.793288 | -3.056242 |
| H | -4.945665 | -4.489312 | -1.195872 |
| H | -5.009088 | -2.929835 | -3.141519 |
| O | 0.217390 | 1.564433 | 1.774304 |
| H | -0.045342 | 1.441273 | 0.819595 |
| C | 1.124659 | -3.590824 | -1.035744 |
| C | -3.724245 | -0.879760 | 2.607764 |
| C | -4.011543 | 0.236373 | 1.800110 |
| O | -3.224230 | 1.259429 | 1.869324 |
| Si | -3.422175 | 2.890342 | 1.234615 |
| C | -3.128157 | 2.877131 | -0.597857 |
| C | -2.161194 | 3.802182 | 2.256017 |
| C | -5.162290 | 3.427300 | 1.679134 |
| O | -4.913832 | 0.375446 | 0.846111 |
| C | -6.038936 | -0.448299 | 0.589100 |
| H | -3.881918 | 2.249836 | -1.104814 |
| H | -2.123798 | 2.487937 | -0.844318 |
| H | -3.220004 | 3.907027 | -0.989905 |
| H | -2.464031 | 3.806538 | 3.318205 |
| H | -2.061049 | 4.851386 | 1.927584 |
| H | -1.180731 | 3.299972 | 2.183576 |
| H | -5.925536 | 2.914643 | 1.070523 |
| H | -5.263244 | 4.513486 | 1.499321 |
| H | -5.381300 | 3.245741 | 2.746571 |
| H | -6.657406 | 0.127093 | -0.113139 |
| H | -6.609896 | -0.635627 | 1.510970 |
| H | -5.733491 | -1.391323 | 0.112020 |
| C | 1.256895 | 3.833777 | -1.029195 |
| C | 0.363548 | 4.543797 | -0.213305 |
| C | -0.666471 | 5.294077 | -0.763743 |
| C | -0.800193 | 5.331302 | -2.146572 |
| C | 0.086276 | 4.665586 | -2.987124 |
| C | 1.111033 | 3.915411 | -2.422296 |
| H | 0.452965 | 4.468224 | 0.872742 |
| H | -1.381161 | 5.830386 | -0.138689 |
| N | -1.929315 | 6.066184 | -2.729077 |
| H | -0.043449 | 4.726025 | -4.068322 |
| H | 1.794917 | 3.368832 | -3.072798 |
| C | 0.146604 | -3.341091 | -2.009639 |
| C | -0.995232 | -4.130202 | -2.075636 |
| C | -1.171047 | -5.139307 | -1.133834 |
| C | -0.238177 | -5.386699 | -0.132380 |
| C | 0.919880 | -4.615817 | -0.101808 |
| H | 0.269137 | -2.511966 | -2.712534 |
| H | -1.757014 | -3.955709 | -2.836788 |
| N | -2.387122 | -5.953010 | -1.182918 |
| H | -0.420356 | -6.176838 | 0.597689 |
| H | 1.675067 | -4.799144 | 0.667573 |
| O | -2.823709 | 6.407254 | -1.978999 |
| O | -1.909924 | 6.283599 | -3.919515 |
| O | -2.975063 | -6.028089 | -2.239969 |
| O | -2.746605 | -6.492288 | -0.154615 |
| C | 3.846008 | 2.587187 | 1.453713 |
| C | 4.008194 | 1.231609 | 1.050093 |
| C | 4.485221 | 3.048740 | 2.637340 |
| C | 5.230346 | 2.196406 | 3.414212 |
| H | 4.357909 | 4.096300 | 2.927186 |
| H | 5.711756 | 2.559076 | 4.326711 |
| C | 4.766143 | 0.369399 | 1.890479 |
| H | 4.856367 | -0.686436 | 1.631814 |
| C | 5.359776 | 0.838277 | 3.037583 |
| H | 5.929425 | 0.151794 | 3.670445 |
| C | 4.747339 | -1.238960 | -0.877816 |
| C | 4.809229 | -2.639945 | -1.127082 |
| C | 5.957594 | -0.492341 | -0.926684 |
| C | 7.160072 | -1.108590 | -1.177636 |
| H | 5.923007 | 0.588455 | -0.772907 |
| H | 8.076066 | -0.512431 | -1.218552 |
| C | 6.069185 | -3.251441 | -1.372014 |
| C | 7.222420 | -2.506346 | -1.392795 |
| H | 6.101702 | -4.329851 | -1.555502 |
| H | 8.185749 | -2.985711 | -1.587887 |
| C | -4.686616 | -2.025054 | 2.841219 |
| H | -5.461670 | -1.750223 | 3.580860 |
| H | -5.185717 | -2.400527 | 1.940308 |
| H | -4.129390 | -2.874472 | 3.274676 |
| C | -2.872859 | -0.580198 | 3.829091 |
| H | -2.372561 | -1.496746 | 4.184612 |
| H | -2.100721 | 0.173683 | 3.626810 |
| H | -3.506955 | -0.209372 | 4.656966 |
| Charge: | 0 |
| Multiplicity: | 1 |