GENERAL INFO
| Title: | Silafluofen_CONF125_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444750 |
| 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 | 1.884044 |
| Si1 | C8 | 1.883032 |
| Si1 | C9 | 1.881509 |
| Si1 | C5 | 1.889013 |
| F2 | C21 | 1.340537 |
| O3 | C22 | 1.422762 |
| O3 | C16 | 1.347823 |
| O4 | C24 | 1.365629 |
| O4 | C19 | 1.361878 |
| C5 | H31 | 1.094968 |
| C5 | H30 | 1.096468 |
| C5 | C6 | 1.529478 |
| C6 | C10 | 1.532661 |
| C6 | H32 | 1.094773 |
| C6 | H33 | 1.093168 |
| C7 | C11 | 1.392767 |
| C7 | C12 | 1.401094 |
| C8 | H35 | 1.092503 |
| C8 | H36 | 1.092075 |
| C8 | H34 | 1.092590 |
| C9 | H38 | 1.091937 |
| C9 | H37 | 1.092138 |
| C9 | H39 | 1.092561 |
| C10 | H41 | 1.093898 |
| C10 | C13 | 1.505274 |
| C10 | H40 | 1.092628 |
| C11 | C14 | 1.391299 |
| C11 | H42 | 1.084186 |
| C12 | H43 | 1.085057 |
| C12 | C15 | 1.382310 |
| C13 | C18 | 1.391470 |
| C13 | C17 | 1.393944 |
| C14 | H44 | 1.081735 |
| C14 | C16 | 1.392272 |
| C15 | C16 | 1.397189 |
| C15 | H45 | 1.083229 |
| C17 | H46 | 1.084349 |
| C17 | C19 | 1.385725 |
| C18 | C20 | 1.389086 |
| C18 | H47 | 1.082935 |
| C19 | C21 | 1.387660 |
| C20 | H48 | 1.082619 |
| C20 | C21 | 1.377057 |
| C22 | H50 | 1.094372 |
| C22 | H49 | 1.090221 |
| C22 | C23 | 1.513785 |
| C23 | H52 | 1.090924 |
| C23 | H51 | 1.090056 |
| C23 | H53 | 1.090555 |
| C24 | C25 | 1.389308 |
| C24 | C26 | 1.389358 |
| C25 | C27 | 1.386158 |
| C25 | H54 | 1.082699 |
| C26 | C28 | 1.388490 |
| C26 | H55 | 1.082339 |
| C27 | H56 | 1.082470 |
| C27 | C29 | 1.388674 |
| C28 | C29 | 1.387343 |
| C28 | H57 | 1.082466 |
| C29 | H58 | 1.081939 |
Solvation input
| CPCM Dielectric | -0.02317387Eh |
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 | -1510.06848542 | Eh |
| Nuclear Repulsion | 2963.09399298 | Eh |
| Electronic Energy | -4473.16247839 | Eh |
| One Electron Energy | -7957.03169761 | Eh |
| Two Electron Energy | 3483.86921922 | Eh |
| Potential Energy | -3013.97462320 | Eh |
| Kinetic Energy | 1503.90613779 | Eh |
| Virial Ratio | 2.00409756 | |
| Dispersion correction | -0.033234715 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.33440 | 17.70423 | -0.63017 |
| y | 24.45648 | -23.40372 | 1.05277 |
| z | -8.89342 | 7.44467 | -1.44875 |
| μ [Debye] | 4.82560 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06848542 | Eh |
| Final Single Point Energy | -1510.10172013 | |
| CPCM Dielectric | -0.02317387 | Eh |
| Nuclear Repulsion | 2963.09399298 | Eh |
| Dispersion correction | -0.033234715 | Eh |
Report data
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