GENERAL INFO
| Title: | Silafluofen_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463685 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C25H29FO2Si |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C7 | 1.882726 |
| Si1 | C9 | 1.881224 |
| Si1 | C8 | 1.881940 |
| Si1 | C5 | 1.886602 |
| F2 | C21 | 1.342329 |
| O3 | C22 | 1.421779 |
| O3 | C16 | 1.346028 |
| O4 | C24 | 1.370702 |
| O4 | C19 | 1.360238 |
| C5 | H30 | 1.095966 |
| C5 | C6 | 1.534238 |
| C5 | H31 | 1.093987 |
| C6 | H32 | 1.095836 |
| C6 | H33 | 1.092346 |
| C6 | C10 | 1.532347 |
| C7 | C11 | 1.395075 |
| C7 | C12 | 1.398540 |
| C8 | H35 | 1.092184 |
| C8 | H36 | 1.092042 |
| C8 | H34 | 1.092504 |
| C9 | H38 | 1.092063 |
| C9 | H37 | 1.092637 |
| C9 | H39 | 1.091924 |
| C10 | H40 | 1.092867 |
| C10 | H41 | 1.093302 |
| C10 | C13 | 1.504719 |
| C11 | C14 | 1.389213 |
| C11 | H42 | 1.085177 |
| C12 | H43 | 1.084289 |
| C12 | C15 | 1.383858 |
| C13 | C17 | 1.394902 |
| C13 | C18 | 1.390039 |
| C14 | C16 | 1.393194 |
| C14 | H44 | 1.081777 |
| C15 | H45 | 1.083596 |
| C15 | C16 | 1.395443 |
| C17 | C19 | 1.385476 |
| C17 | H46 | 1.084025 |
| C18 | C20 | 1.389823 |
| C18 | H47 | 1.082706 |
| C19 | C21 | 1.389613 |
| C20 | H48 | 1.082671 |
| C20 | C21 | 1.375383 |
| C22 | H50 | 1.095284 |
| C22 | C23 | 1.508103 |
| C22 | H49 | 1.094043 |
| C23 | H53 | 1.090595 |
| C23 | H52 | 1.090790 |
| C23 | H51 | 1.090134 |
| C24 | C25 | 1.387008 |
| C24 | C26 | 1.389650 |
| C25 | H54 | 1.082212 |
| C25 | C27 | 1.388044 |
| C26 | C28 | 1.387192 |
| C26 | H55 | 1.082922 |
| C27 | H56 | 1.082414 |
| C27 | C29 | 1.387373 |
| C28 | C29 | 1.388953 |
| C28 | H57 | 1.082408 |
| C29 | H58 | 1.082049 |
Solvation input
| CPCM Dielectric | -0.02200070Eh |
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 | -1510.07029894 | Eh |
| Nuclear Repulsion | 3042.99803746 | Eh |
| Electronic Energy | -4553.06833640 | Eh |
| One Electron Energy | -8117.28553606 | Eh |
| Two Electron Energy | 3564.21719966 | Eh |
| Potential Energy | -3013.98268945 | Eh |
| Kinetic Energy | 1503.91239051 | Eh |
| Virial Ratio | 2.00409459 | |
| Dispersion correction | -0.035836140 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.74508 | 18.06320 | -0.68188 |
| y | 11.41457 | -11.87225 | -0.45769 |
| z | -3.04709 | 2.46178 | -0.58531 |
| μ [Debye] | 2.56335 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07029894 | Eh |
| Final Single Point Energy | -1510.10613508 | |
| CPCM Dielectric | -0.0220007 | Eh |
| Nuclear Repulsion | 3042.99803746 | Eh |
| Dispersion correction | -0.035836140 | Eh |
Report data
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