GENERAL INFO
| Title: | Silafluofen_CONF378_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404545 |
| 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 | 1.884995 |
| Si1 | C7 | 1.881995 |
| Si1 | C8 | 1.882292 |
| Si1 | C5 | 1.894540 |
| F2 | C21 | 1.341189 |
| O3 | C16 | 1.346190 |
| O3 | C22 | 1.421241 |
| O4 | C24 | 1.367329 |
| O4 | C19 | 1.365597 |
| C5 | C6 | 1.529774 |
| C5 | H30 | 1.095985 |
| C5 | H31 | 1.095646 |
| C6 | C10 | 1.527188 |
| C6 | H32 | 1.094594 |
| C6 | H33 | 1.093528 |
| C7 | C12 | 1.401035 |
| C7 | C11 | 1.392145 |
| C8 | H34 | 1.092551 |
| C8 | H35 | 1.091813 |
| C8 | H36 | 1.092234 |
| C9 | H38 | 1.092136 |
| C9 | H37 | 1.092498 |
| C9 | H39 | 1.092617 |
| C10 | H40 | 1.093498 |
| C10 | H41 | 1.095198 |
| C10 | C13 | 1.507448 |
| C11 | H42 | 1.084389 |
| C11 | C14 | 1.391827 |
| C12 | C15 | 1.381277 |
| C12 | H43 | 1.085120 |
| C13 | C18 | 1.391997 |
| C13 | C17 | 1.393524 |
| C14 | C16 | 1.391954 |
| C14 | H44 | 1.081859 |
| C15 | C16 | 1.397114 |
| C15 | H45 | 1.083593 |
| C17 | C19 | 1.384818 |
| C17 | H46 | 1.083534 |
| C18 | C20 | 1.387930 |
| C18 | H47 | 1.082863 |
| C19 | C21 | 1.388089 |
| C20 | H48 | 1.082661 |
| C20 | C21 | 1.377124 |
| C22 | C23 | 1.508418 |
| C22 | H50 | 1.095291 |
| C22 | H49 | 1.095425 |
| C23 | H52 | 1.090583 |
| C23 | H53 | 1.090532 |
| C23 | H51 | 1.090148 |
| C24 | C26 | 1.389835 |
| C24 | C25 | 1.388594 |
| C25 | H54 | 1.082846 |
| C25 | C27 | 1.389060 |
| C26 | C28 | 1.385558 |
| C26 | H55 | 1.083015 |
| C27 | H56 | 1.082509 |
| C27 | C29 | 1.386934 |
| C28 | C29 | 1.389347 |
| C28 | H57 | 1.082478 |
| C29 | H58 | 1.081907 |
Solvation input
| CPCM Dielectric | -0.02401530Eh |
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 | -1510.06945419 | Eh |
| Nuclear Repulsion | 2885.48660242 | Eh |
| Electronic Energy | -4395.55605661 | Eh |
| One Electron Energy | -7801.70272227 | Eh |
| Two Electron Energy | 3406.14666566 | Eh |
| Potential Energy | -3013.96842903 | Eh |
| Kinetic Energy | 1503.89897485 | Eh |
| Virial Ratio | 2.00410299 | |
| Dispersion correction | -0.031528885 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.78310 | 23.90997 | -0.87312 |
| y | 3.26002 | -4.23522 | -0.97520 |
| z | 15.06913 | -13.84024 | 1.22889 |
| μ [Debye] | 4.56360 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06945419 | Eh |
| Final Single Point Energy | -1510.10098307 | |
| CPCM Dielectric | -0.0240153 | Eh |
| Nuclear Repulsion | 2885.48660242 | Eh |
| Dispersion correction | -0.031528885 | Eh |
Report data
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