GENERAL INFO
| Title: | Silafluofen_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415493 |
| 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 | 1.881969 |
| Si1 | C7 | 1.884773 |
| Si1 | C9 | 1.882696 |
| Si1 | C5 | 1.892781 |
| F2 | C21 | 1.340575 |
| O3 | C16 | 1.345016 |
| O3 | C22 | 1.421564 |
| O4 | C24 | 1.367902 |
| O4 | C19 | 1.364400 |
| C5 | H31 | 1.095372 |
| C5 | H30 | 1.096230 |
| C5 | C6 | 1.528787 |
| C6 | H32 | 1.093968 |
| C6 | C10 | 1.530159 |
| C6 | H33 | 1.093123 |
| C7 | C12 | 1.394991 |
| C7 | C11 | 1.400146 |
| C8 | H36 | 1.091976 |
| C8 | H34 | 1.091881 |
| C8 | H35 | 1.092632 |
| C9 | H37 | 1.092137 |
| C9 | H39 | 1.092159 |
| C9 | H38 | 1.092675 |
| C10 | C13 | 1.505255 |
| C10 | H41 | 1.094299 |
| C10 | H40 | 1.092811 |
| C11 | H42 | 1.084312 |
| C11 | C14 | 1.383023 |
| C12 | H43 | 1.084435 |
| C12 | C15 | 1.390315 |
| C13 | C18 | 1.389956 |
| C13 | C17 | 1.395343 |
| C14 | H44 | 1.083508 |
| C14 | C16 | 1.396233 |
| C15 | H45 | 1.081760 |
| C15 | C16 | 1.392681 |
| C17 | H46 | 1.084183 |
| C17 | C19 | 1.383058 |
| C18 | H47 | 1.082809 |
| C18 | C20 | 1.389577 |
| C19 | C21 | 1.390453 |
| C20 | H48 | 1.082610 |
| C20 | C21 | 1.375681 |
| C22 | C23 | 1.507942 |
| C22 | H50 | 1.095594 |
| C22 | H49 | 1.095236 |
| C23 | H51 | 1.090680 |
| C23 | H52 | 1.090150 |
| C23 | H53 | 1.090152 |
| C24 | C26 | 1.389871 |
| C24 | C25 | 1.388059 |
| C25 | H54 | 1.082915 |
| C25 | C27 | 1.388888 |
| C26 | C28 | 1.385705 |
| C26 | H55 | 1.083016 |
| C27 | H56 | 1.082362 |
| C27 | C29 | 1.386674 |
| C28 | C29 | 1.389261 |
| C28 | H57 | 1.082530 |
| C29 | H58 | 1.082002 |
Solvation input
| CPCM Dielectric | -0.02425002Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Si | 2.4700 |
| F | 1.7300 |
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.07119156 | Eh |
| Nuclear Repulsion | 2991.75595733 | Eh |
| Electronic Energy | -4501.82714888 | Eh |
| One Electron Energy | -8014.50182572 | Eh |
| Two Electron Energy | 3512.67467684 | Eh |
| Potential Energy | -3013.98084902 | Eh |
| Kinetic Energy | 1503.90965746 | Eh |
| Virial Ratio | 2.00409701 | |
| Dispersion correction | -0.034443527 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.69242 | 16.84339 | -0.84903 |
| y | 21.87760 | -21.56905 | 0.30855 |
| z | -0.36095 | -0.16132 | -0.52227 |
| μ [Debye] | 2.65227 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07119156 | Eh |
| Final Single Point Energy | -1510.10563508 | |
| CPCM Dielectric | -0.02425002 | Eh |
| Nuclear Repulsion | 2991.75595733 | Eh |
| Dispersion correction | -0.034443527 | Eh |
Report data
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