GENERAL INFO
| Title: | Silafluofen_CONF26_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415364 |
| 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 | C7 | 1.884482 |
| Si1 | C9 | 1.881193 |
| Si1 | C8 | 1.881402 |
| Si1 | C5 | 1.885279 |
| F2 | C21 | 1.342196 |
| O3 | C22 | 1.425703 |
| O3 | C16 | 1.350756 |
| O4 | C19 | 1.363026 |
| O4 | C24 | 1.371620 |
| C5 | H31 | 1.093999 |
| C5 | H30 | 1.096318 |
| C5 | C6 | 1.533707 |
| C6 | H32 | 1.095945 |
| C6 | C10 | 1.530994 |
| C6 | H33 | 1.092015 |
| C7 | C11 | 1.395490 |
| C7 | C12 | 1.398438 |
| C8 | H35 | 1.092083 |
| C8 | H36 | 1.091735 |
| C8 | H34 | 1.092085 |
| C9 | H39 | 1.091874 |
| C9 | H38 | 1.091615 |
| C9 | H37 | 1.092192 |
| C10 | H41 | 1.093147 |
| C10 | C13 | 1.504244 |
| C10 | H40 | 1.092510 |
| C11 | C14 | 1.389917 |
| C11 | H42 | 1.084941 |
| C12 | H43 | 1.084172 |
| C12 | C15 | 1.384394 |
| C13 | C17 | 1.394400 |
| C13 | C18 | 1.391003 |
| C14 | C16 | 1.393592 |
| C14 | H44 | 1.081600 |
| C15 | C16 | 1.395417 |
| C15 | H45 | 1.083444 |
| C17 | H46 | 1.084348 |
| C17 | C19 | 1.385214 |
| C18 | C20 | 1.389507 |
| C18 | H47 | 1.082514 |
| C19 | C21 | 1.388721 |
| C20 | H48 | 1.082807 |
| C20 | C21 | 1.376334 |
| C22 | C23 | 1.512449 |
| C22 | H50 | 1.090232 |
| C22 | H49 | 1.093890 |
| C23 | H51 | 1.088631 |
| C23 | H52 | 1.090576 |
| C23 | H53 | 1.090617 |
| C24 | C26 | 1.389491 |
| C24 | C25 | 1.387118 |
| C25 | C27 | 1.388050 |
| C25 | H54 | 1.082313 |
| C26 | C28 | 1.387598 |
| C26 | H55 | 1.082792 |
| C27 | H56 | 1.082087 |
| C27 | C29 | 1.387928 |
| C28 | C29 | 1.389005 |
| C28 | H57 | 1.082172 |
| C29 | H58 | 1.081744 |
Solvation input
| CPCM Dielectric | -0.02732599Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Si | 2.4700 |
| F | 1.7300 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05181282 | Eh |
| Nuclear Repulsion | 3040.20515962 | Eh |
| Electronic Energy | -4550.25697243 | Eh |
| One Electron Energy | -8112.14192719 | Eh |
| Two Electron Energy | 3561.88495476 | Eh |
| Potential Energy | -3013.96329627 | Eh |
| Kinetic Energy | 1503.91148346 | Eh |
| Virial Ratio | 2.00408291 | |
| Dispersion correction | -0.035851940 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.31599 | 19.47800 | -0.83799 |
| y | 10.01566 | -10.41943 | -0.40377 |
| z | -1.75296 | 1.30675 | -0.44621 |
| μ [Debye] | 2.62233 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05181282 | Eh |
| Final Single Point Energy | -1510.08766476 | |
| CPCM Dielectric | -0.02732599 | Eh |
| Nuclear Repulsion | 3040.20515962 | Eh |
| Dispersion correction | -0.035851940 | Eh |
Report data
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