GENERAL INFO
| Title: | Silafluofen_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415433 |
| 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 | 1.883831 |
| Si1 | C7 | 1.885062 |
| Si1 | C9 | 1.882527 |
| Si1 | C5 | 1.904989 |
| F2 | C21 | 1.340172 |
| O3 | C16 | 1.348576 |
| O3 | C22 | 1.423465 |
| O4 | C24 | 1.366290 |
| O4 | C19 | 1.364257 |
| C5 | H30 | 1.095047 |
| C5 | H31 | 1.096197 |
| C5 | C6 | 1.527385 |
| C6 | C10 | 1.530290 |
| C6 | H33 | 1.094105 |
| C6 | H32 | 1.094818 |
| C7 | C12 | 1.398493 |
| C7 | C11 | 1.395716 |
| C8 | H34 | 1.092504 |
| C8 | H35 | 1.091954 |
| C8 | H36 | 1.092758 |
| C9 | H39 | 1.092153 |
| C9 | H38 | 1.091954 |
| C9 | H37 | 1.092880 |
| C10 | H40 | 1.092900 |
| C10 | C13 | 1.501727 |
| C10 | H41 | 1.093283 |
| C11 | H42 | 1.085114 |
| C11 | C14 | 1.389647 |
| C12 | C15 | 1.384235 |
| C12 | H43 | 1.084290 |
| C13 | C17 | 1.393142 |
| C13 | C18 | 1.390915 |
| C14 | H44 | 1.082205 |
| C14 | C16 | 1.393961 |
| C15 | H45 | 1.083625 |
| C15 | C16 | 1.394916 |
| C17 | C19 | 1.384501 |
| C17 | H46 | 1.085566 |
| C18 | H47 | 1.082992 |
| C18 | C20 | 1.388673 |
| C19 | C21 | 1.387774 |
| C20 | H48 | 1.082568 |
| C20 | C21 | 1.378288 |
| C22 | C23 | 1.513352 |
| C22 | H49 | 1.090050 |
| C22 | H50 | 1.092350 |
| C23 | H52 | 1.090696 |
| C23 | H53 | 1.090903 |
| C23 | H51 | 1.090702 |
| C24 | C26 | 1.389519 |
| C24 | C25 | 1.390989 |
| C25 | H54 | 1.082939 |
| C25 | C27 | 1.385136 |
| C26 | C28 | 1.389488 |
| C26 | H55 | 1.081934 |
| C27 | C29 | 1.389433 |
| C27 | H56 | 1.082491 |
| C28 | C29 | 1.386529 |
| C28 | H57 | 1.082527 |
| C29 | H58 | 1.081987 |
Solvation input
| CPCM Dielectric | -0.02281869Eh |
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 | -1510.06663791 | Eh |
| Nuclear Repulsion | 2983.77578666 | Eh |
| Electronic Energy | -4493.84242458 | Eh |
| One Electron Energy | -7997.89872304 | Eh |
| Two Electron Energy | 3504.05629846 | Eh |
| Potential Energy | -3013.96840451 | Eh |
| Kinetic Energy | 1503.90176660 | Eh |
| Virial Ratio | 2.00409925 | |
| Dispersion correction | -0.034804293 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.29135 | 18.60437 | -0.68698 |
| y | 27.85360 | -27.04104 | 0.81256 |
| z | 15.27358 | -13.95500 | 1.31857 |
| μ [Debye] | 4.30669 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06663791 | Eh |
| Final Single Point Energy | -1510.10144221 | |
| CPCM Dielectric | -0.02281869 | Eh |
| Nuclear Repulsion | 2983.77578666 | Eh |
| Dispersion correction | -0.034804293 | Eh |
Report data
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