GENERAL INFO
| Title: | Silafluofen_CONF252_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444833 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H29FO2Si |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C8 | 1.885662 |
| Si1 | C7 | 1.877513 |
| Si1 | C9 | 1.884907 |
| Si1 | C5 | 1.898730 |
| F2 | C21 | 1.334029 |
| O3 | C22 | 1.416413 |
| O3 | C16 | 1.341660 |
| O4 | C19 | 1.364658 |
| O4 | C24 | 1.359691 |
| C5 | C6 | 1.535407 |
| C5 | H30 | 1.094907 |
| C5 | H31 | 1.095129 |
| C6 | H33 | 1.095489 |
| C6 | H32 | 1.093493 |
| C6 | C10 | 1.531213 |
| C7 | C11 | 1.400497 |
| C7 | C12 | 1.391918 |
| C8 | H35 | 1.091262 |
| C8 | H34 | 1.090894 |
| C8 | H36 | 1.091511 |
| C9 | H37 | 1.091240 |
| C9 | H39 | 1.091380 |
| C9 | H38 | 1.090707 |
| C10 | H41 | 1.091930 |
| C10 | H40 | 1.093529 |
| C10 | C13 | 1.501489 |
| C11 | C14 | 1.379678 |
| C11 | H42 | 1.084702 |
| C12 | H43 | 1.084136 |
| C12 | C15 | 1.390884 |
| C13 | C17 | 1.392359 |
| C13 | C18 | 1.389607 |
| C14 | H44 | 1.082539 |
| C14 | C16 | 1.397853 |
| C15 | H45 | 1.081536 |
| C15 | C16 | 1.392778 |
| C17 | C19 | 1.382225 |
| C17 | H46 | 1.084060 |
| C18 | C20 | 1.388287 |
| C18 | H47 | 1.082984 |
| C19 | C21 | 1.388082 |
| C20 | C21 | 1.378709 |
| C20 | H48 | 1.081862 |
| C22 | H50 | 1.094790 |
| C22 | H49 | 1.089283 |
| C22 | C23 | 1.516907 |
| C23 | H52 | 1.089774 |
| C23 | H51 | 1.090479 |
| C23 | H53 | 1.089832 |
| C24 | C26 | 1.391579 |
| C24 | C25 | 1.388901 |
| C25 | H54 | 1.081671 |
| C25 | C27 | 1.388317 |
| C26 | H55 | 1.082202 |
| C26 | C28 | 1.383882 |
| C27 | H56 | 1.082055 |
| C27 | C29 | 1.385312 |
| C28 | H57 | 1.082211 |
| C28 | C29 | 1.388906 |
| C29 | H58 | 1.081476 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04782389 | Eh |
| Nuclear Repulsion | 2953.86084331 | Eh |
| Electronic Energy | -4463.90866720 | Eh |
| One Electron Energy | -7936.94132279 | Eh |
| Two Electron Energy | 3473.03265559 | Eh |
| Potential Energy | -3013.99904835 | Eh |
| Kinetic Energy | 1503.95122446 | Eh |
| Virial Ratio | 2.00405372 | |
| Dispersion correction | -0.033771279 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.71301 | 19.47127 | -0.24174 |
| y | 24.29413 | -23.86293 | 0.43121 |
| z | 7.50192 | -7.58664 | -0.08472 |
| μ [Debye] | 1.27485 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04782389 | Eh |
| Final Single Point Energy | -1510.08159517 | |
| Nuclear Repulsion | 2953.86084331 | Eh |
| Dispersion correction | -0.033771279 | Eh |
Report data
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