GENERAL INFO
| Title: | Silafluofen_CONF395_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404537 |
| 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 | 1.882159 |
| Si1 | C7 | 1.883572 |
| Si1 | C9 | 1.880599 |
| Si1 | C5 | 1.893491 |
| F2 | C21 | 1.339425 |
| O3 | C22 | 1.423012 |
| O3 | C16 | 1.348021 |
| O4 | C19 | 1.363868 |
| O4 | C24 | 1.367439 |
| C5 | H31 | 1.096491 |
| C5 | C6 | 1.526014 |
| C5 | H30 | 1.095303 |
| C6 | H33 | 1.094355 |
| C6 | H32 | 1.094126 |
| C6 | C10 | 1.530427 |
| C7 | C11 | 1.398994 |
| C7 | C12 | 1.395768 |
| C8 | H36 | 1.092191 |
| C8 | H34 | 1.092547 |
| C8 | H35 | 1.092051 |
| C9 | H39 | 1.092000 |
| C9 | H37 | 1.092540 |
| C9 | H38 | 1.091974 |
| C10 | C13 | 1.502833 |
| C10 | H41 | 1.094203 |
| C10 | H40 | 1.092714 |
| C11 | C14 | 1.383920 |
| C11 | H42 | 1.084554 |
| C12 | H43 | 1.084705 |
| C12 | C15 | 1.388935 |
| C13 | C18 | 1.390924 |
| C13 | C17 | 1.393205 |
| C14 | H44 | 1.083707 |
| C14 | C16 | 1.395749 |
| C15 | C16 | 1.392815 |
| C15 | H45 | 1.082103 |
| C17 | C19 | 1.384277 |
| C17 | H46 | 1.084627 |
| C18 | C20 | 1.388599 |
| C18 | H47 | 1.082803 |
| C19 | C21 | 1.387848 |
| C20 | C21 | 1.377686 |
| C20 | H48 | 1.082583 |
| C22 | H49 | 1.094435 |
| C22 | C23 | 1.513872 |
| C22 | H50 | 1.090140 |
| C23 | H53 | 1.090513 |
| C23 | H52 | 1.090906 |
| C23 | H51 | 1.090120 |
| C24 | C25 | 1.390168 |
| C24 | C26 | 1.390113 |
| C25 | C27 | 1.389094 |
| C25 | H54 | 1.082253 |
| C26 | H55 | 1.082994 |
| C26 | C28 | 1.386093 |
| C27 | H56 | 1.082620 |
| C27 | C29 | 1.387688 |
| C28 | H57 | 1.082468 |
| C28 | C29 | 1.388894 |
| C29 | H58 | 1.082039 |
Solvation input
| CPCM Dielectric | -0.02335660Eh |
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 | -1510.06849499 | Eh |
| Nuclear Repulsion | 2896.48108419 | Eh |
| Electronic Energy | -4406.54957919 | Eh |
| One Electron Energy | -7822.50907719 | Eh |
| Two Electron Energy | 3415.95949800 | Eh |
| Potential Energy | -3013.97951437 | Eh |
| Kinetic Energy | 1503.91101938 | Eh |
| Virial Ratio | 2.00409431 | |
| Dispersion correction | -0.032050632 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.71575 | 17.16941 | -0.54633 |
| y | 25.02936 | -24.69239 | 0.33697 |
| z | 3.18391 | -2.92861 | 0.25531 |
| μ [Debye] | 1.75588 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06849499 | Eh |
| Final Single Point Energy | -1510.10054563 | |
| CPCM Dielectric | -0.0233566 | Eh |
| Nuclear Repulsion | 2896.48108419 | Eh |
| Dispersion correction | -0.032050632 | Eh |
Report data
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