GENERAL INFO
| Title: | Silafluofen_CONF358_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444661 |
| 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 | 1.882528 |
| Si1 | C9 | 1.881990 |
| Si1 | C7 | 1.882672 |
| Si1 | C5 | 1.891900 |
| F2 | C21 | 1.340747 |
| O3 | C16 | 1.346030 |
| O3 | C22 | 1.421197 |
| O4 | C24 | 1.367816 |
| O4 | C19 | 1.361225 |
| C5 | C6 | 1.525839 |
| C5 | H30 | 1.096335 |
| C5 | H31 | 1.095872 |
| C6 | C10 | 1.531422 |
| C6 | H32 | 1.094632 |
| C6 | H33 | 1.094693 |
| C7 | C11 | 1.398427 |
| C7 | C12 | 1.395072 |
| C8 | H35 | 1.092401 |
| C8 | H36 | 1.092170 |
| C8 | H34 | 1.092524 |
| C9 | H39 | 1.091684 |
| C9 | H38 | 1.092068 |
| C9 | H37 | 1.092692 |
| C10 | H40 | 1.093617 |
| C10 | H41 | 1.092752 |
| C10 | C13 | 1.502049 |
| C11 | H42 | 1.084058 |
| C11 | C14 | 1.383554 |
| C12 | H43 | 1.085317 |
| C12 | C15 | 1.389515 |
| C13 | C17 | 1.392847 |
| C13 | C18 | 1.391062 |
| C14 | H44 | 1.083637 |
| C14 | C16 | 1.395568 |
| C15 | H45 | 1.081819 |
| C15 | C16 | 1.393357 |
| C17 | H46 | 1.084328 |
| C17 | C19 | 1.385595 |
| C18 | H47 | 1.083005 |
| C18 | C20 | 1.388738 |
| C19 | C21 | 1.387994 |
| C20 | H48 | 1.082639 |
| C20 | C21 | 1.377705 |
| C22 | C23 | 1.508150 |
| C22 | H49 | 1.095216 |
| C22 | H50 | 1.095367 |
| C23 | H53 | 1.090104 |
| C23 | H52 | 1.090624 |
| C23 | H51 | 1.090758 |
| C24 | C25 | 1.388689 |
| C24 | C26 | 1.389794 |
| C25 | H54 | 1.082913 |
| C25 | C27 | 1.386307 |
| C26 | C28 | 1.388229 |
| C26 | H55 | 1.082658 |
| C27 | H56 | 1.082409 |
| C27 | C29 | 1.388275 |
| C28 | H57 | 1.082235 |
| C28 | C29 | 1.388108 |
| C29 | H58 | 1.082044 |
Solvation input
| CPCM Dielectric | -0.02338171Eh |
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 | -1510.07224346 | Eh |
| Nuclear Repulsion | 2862.16328256 | Eh |
| Electronic Energy | -4372.23552602 | Eh |
| One Electron Energy | -7754.24013034 | Eh |
| Two Electron Energy | 3382.00460432 | Eh |
| Potential Energy | -3013.98755261 | Eh |
| Kinetic Energy | 1503.91530915 | Eh |
| Virial Ratio | 2.00409394 | |
| Dispersion correction | -0.030262868 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.02538 | 15.42507 | -0.60031 |
| y | 29.10392 | -28.23631 | 0.86761 |
| z | 14.39982 | -13.12648 | 1.27334 |
| μ [Debye] | 4.20322 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07224346 | Eh |
| Final Single Point Energy | -1510.10250633 | |
| CPCM Dielectric | -0.02338171 | Eh |
| Nuclear Repulsion | 2862.16328256 | Eh |
| Dispersion correction | -0.030262868 | Eh |
Report data
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