GENERAL INFO
| Title: | Silafluofen_CONF127_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408887 |
| 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 | C9 | 1.885230 |
| Si1 | C7 | 1.878458 |
| Si1 | C8 | 1.884605 |
| Si1 | C5 | 1.889849 |
| F2 | C21 | 1.335595 |
| O3 | C16 | 1.348431 |
| O3 | C22 | 1.410745 |
| O4 | C19 | 1.356504 |
| O4 | C24 | 1.365777 |
| C5 | H31 | 1.094514 |
| C5 | H30 | 1.096031 |
| C5 | C6 | 1.529502 |
| C6 | H33 | 1.093209 |
| C6 | C10 | 1.532680 |
| C6 | H32 | 1.094769 |
| C7 | C12 | 1.390686 |
| C7 | C11 | 1.400778 |
| C8 | H35 | 1.091136 |
| C8 | H36 | 1.090750 |
| C8 | H34 | 1.091510 |
| C9 | H39 | 1.091164 |
| C9 | H38 | 1.091284 |
| C9 | H37 | 1.091299 |
| C10 | H41 | 1.093825 |
| C10 | C13 | 1.505428 |
| C10 | H40 | 1.093065 |
| C11 | H42 | 1.084632 |
| C11 | C14 | 1.379540 |
| C12 | H43 | 1.084010 |
| C12 | C15 | 1.390695 |
| C13 | C17 | 1.393039 |
| C13 | C18 | 1.389150 |
| C14 | C16 | 1.395144 |
| C14 | H44 | 1.082356 |
| C15 | H45 | 1.081555 |
| C15 | C16 | 1.390226 |
| C17 | H46 | 1.083582 |
| C17 | C19 | 1.385873 |
| C18 | C20 | 1.389088 |
| C18 | H47 | 1.082575 |
| C19 | C21 | 1.390922 |
| C20 | H48 | 1.081895 |
| C20 | C21 | 1.377023 |
| C22 | H50 | 1.097032 |
| C22 | H49 | 1.096715 |
| C22 | C23 | 1.511365 |
| C23 | H51 | 1.089688 |
| C23 | H52 | 1.089370 |
| C23 | H53 | 1.090329 |
| C24 | C26 | 1.386386 |
| C24 | C25 | 1.389386 |
| C25 | C27 | 1.386131 |
| C25 | H54 | 1.082444 |
| C26 | C28 | 1.386130 |
| C26 | H55 | 1.081255 |
| C27 | C29 | 1.387419 |
| C27 | H56 | 1.082020 |
| C28 | H57 | 1.082619 |
| C28 | C29 | 1.386889 |
| C29 | H58 | 1.081511 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04964813 | Eh |
| Nuclear Repulsion | 2968.65518415 | Eh |
| Electronic Energy | -4478.70483229 | Eh |
| One Electron Energy | -7966.80000615 | Eh |
| Two Electron Energy | 3488.09517387 | Eh |
| Potential Energy | -3014.00101447 | Eh |
| Kinetic Energy | 1503.95136633 | Eh |
| Virial Ratio | 2.00405484 | |
| Dispersion correction | -0.033455270 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.79776 | 15.51928 | -0.27848 |
| y | 24.67123 | -23.80362 | 0.86761 |
| z | -5.36108 | 4.52803 | -0.83305 |
| μ [Debye] | 3.13814 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04964813 | Eh |
| Final Single Point Energy | -1510.0831034 | |
| Nuclear Repulsion | 2968.65518415 | Eh |
| Dispersion correction | -0.033455270 | Eh |
Report data
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