GENERAL INFO
| Title: | Silafluofen_CONF596_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415451 |
| 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 | 1.883530 |
| Si1 | C5 | 1.887867 |
| Si1 | C7 | 1.883664 |
| Si1 | C9 | 1.881781 |
| F2 | C21 | 1.340677 |
| O3 | C22 | 1.421208 |
| O3 | C16 | 1.345883 |
| O4 | C24 | 1.366495 |
| O4 | C19 | 1.364528 |
| C5 | H30 | 1.095928 |
| C5 | H31 | 1.095134 |
| C5 | C6 | 1.529385 |
| C6 | H32 | 1.095074 |
| C6 | H33 | 1.093250 |
| C6 | C10 | 1.534545 |
| C7 | C12 | 1.392465 |
| C7 | C11 | 1.401696 |
| C8 | H36 | 1.092196 |
| C8 | H34 | 1.092577 |
| C8 | H35 | 1.092503 |
| C9 | H37 | 1.092721 |
| C9 | H39 | 1.091889 |
| C9 | H38 | 1.091983 |
| C10 | C13 | 1.503015 |
| C10 | H40 | 1.092771 |
| C10 | H41 | 1.093227 |
| C11 | H42 | 1.085077 |
| C11 | C14 | 1.381672 |
| C12 | H43 | 1.084415 |
| C12 | C15 | 1.391432 |
| C13 | C17 | 1.391776 |
| C13 | C18 | 1.392966 |
| C14 | H44 | 1.083763 |
| C14 | C16 | 1.397307 |
| C15 | H45 | 1.081797 |
| C15 | C16 | 1.392193 |
| C17 | H46 | 1.083857 |
| C17 | C19 | 1.386080 |
| C18 | H47 | 1.083215 |
| C18 | C20 | 1.387016 |
| C19 | C21 | 1.387348 |
| C20 | C21 | 1.378915 |
| C20 | H48 | 1.082612 |
| C22 | H50 | 1.095304 |
| C22 | H49 | 1.095289 |
| C22 | C23 | 1.508380 |
| C23 | H51 | 1.090061 |
| C23 | H52 | 1.090532 |
| C23 | H53 | 1.090591 |
| C24 | C26 | 1.389915 |
| C24 | C25 | 1.388144 |
| C25 | H54 | 1.082869 |
| C25 | C27 | 1.389267 |
| C26 | H55 | 1.083029 |
| C26 | C28 | 1.385223 |
| C27 | C29 | 1.386714 |
| C27 | H56 | 1.082459 |
| C28 | C29 | 1.389208 |
| C28 | H57 | 1.082478 |
| C29 | H58 | 1.081913 |
Solvation input
| CPCM Dielectric | -0.02324132Eh |
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 | -1510.07166432 | Eh |
| Nuclear Repulsion | 2802.35962131 | Eh |
| Electronic Energy | -4312.43128563 | Eh |
| One Electron Energy | -7635.32131397 | Eh |
| Two Electron Energy | 3322.89002834 | Eh |
| Potential Energy | -3013.98163546 | Eh |
| Kinetic Energy | 1503.90997114 | Eh |
| Virial Ratio | 2.00409712 | |
| Dispersion correction | -0.028958108 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.63963 | 23.60893 | -1.03070 |
| y | 16.84200 | -15.57401 | 1.26799 |
| z | 11.73845 | -11.98904 | -0.25060 |
| μ [Debye] | 4.20201 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07166432 | Eh |
| Final Single Point Energy | -1510.10062243 | |
| CPCM Dielectric | -0.02324132 | Eh |
| Nuclear Repulsion | 2802.35962131 | Eh |
| Dispersion correction | -0.028958108 | Eh |
Report data
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