GENERAL INFO
| Title: | Silafluofen_CONF94_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408591 |
| 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 | 1.883429 |
| Si1 | C9 | 1.884419 |
| Si1 | C7 | 1.882804 |
| Si1 | C5 | 1.894274 |
| F2 | C21 | 1.340404 |
| O3 | C22 | 1.421496 |
| O3 | C16 | 1.345389 |
| O4 | C24 | 1.366953 |
| O4 | C19 | 1.363149 |
| C5 | H30 | 1.094616 |
| C5 | H31 | 1.096872 |
| C5 | C6 | 1.530390 |
| C6 | H33 | 1.094724 |
| C6 | C10 | 1.534177 |
| C6 | H32 | 1.094488 |
| C7 | C12 | 1.394285 |
| C7 | C11 | 1.400453 |
| C8 | H34 | 1.092255 |
| C8 | H35 | 1.091940 |
| C8 | H36 | 1.092567 |
| C9 | H39 | 1.092264 |
| C9 | H37 | 1.092598 |
| C9 | H38 | 1.092043 |
| C10 | C13 | 1.502582 |
| C10 | H41 | 1.091066 |
| C10 | H40 | 1.092999 |
| C11 | C14 | 1.381746 |
| C11 | H42 | 1.084518 |
| C12 | H43 | 1.084725 |
| C12 | C15 | 1.391002 |
| C13 | C17 | 1.390593 |
| C13 | C18 | 1.393456 |
| C14 | H44 | 1.083580 |
| C14 | C16 | 1.396562 |
| C15 | H45 | 1.082355 |
| C15 | C16 | 1.393012 |
| C17 | C19 | 1.387598 |
| C17 | H46 | 1.084184 |
| C18 | H47 | 1.083212 |
| C18 | C20 | 1.386285 |
| C19 | C21 | 1.385965 |
| C20 | H48 | 1.082617 |
| C20 | C21 | 1.379457 |
| C22 | H50 | 1.095567 |
| C22 | H49 | 1.094454 |
| C22 | C23 | 1.508107 |
| C23 | H53 | 1.090227 |
| C23 | H51 | 1.090563 |
| C23 | H52 | 1.090655 |
| C24 | C25 | 1.389193 |
| C24 | C26 | 1.389534 |
| C25 | C27 | 1.386878 |
| C25 | H54 | 1.082916 |
| C26 | H55 | 1.082409 |
| C26 | C28 | 1.388055 |
| C27 | H56 | 1.082449 |
| C27 | C29 | 1.388512 |
| C28 | H57 | 1.082468 |
| C28 | C29 | 1.387948 |
| C29 | H58 | 1.082099 |
Solvation input
| CPCM Dielectric | -0.02172666Eh |
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 | -1510.06846950 | Eh |
| Nuclear Repulsion | 2961.20833576 | Eh |
| Electronic Energy | -4471.27680525 | Eh |
| One Electron Energy | -7952.40054972 | Eh |
| Two Electron Energy | 3481.12374447 | Eh |
| Potential Energy | -3013.97713876 | Eh |
| Kinetic Energy | 1503.90866926 | Eh |
| Virial Ratio | 2.00409586 | |
| Dispersion correction | -0.033482012 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.11528 | 12.13418 | 0.01890 |
| y | 27.44682 | -26.57050 | 0.87632 |
| z | -1.12664 | 0.73204 | -0.39460 |
| μ [Debye] | 2.44331 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.0684695 | Eh |
| Final Single Point Energy | -1510.10195151 | |
| CPCM Dielectric | -0.02172666 | Eh |
| Nuclear Repulsion | 2961.20833576 | Eh |
| Dispersion correction | -0.033482012 | Eh |
Report data
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