GENERAL INFO
| Title: | Silafluofen_CONF274_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415360 |
| 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 | C5 | 1.894130 |
| Si1 | C7 | 1.886763 |
| Si1 | C9 | 1.882074 |
| Si1 | C8 | 1.885132 |
| F2 | C21 | 1.340173 |
| O3 | C16 | 1.349816 |
| O3 | C22 | 1.423816 |
| O4 | C24 | 1.371612 |
| O4 | C19 | 1.369552 |
| C5 | H31 | 1.095233 |
| C5 | H30 | 1.095981 |
| C5 | C6 | 1.530216 |
| C6 | C10 | 1.526373 |
| C6 | H32 | 1.092533 |
| C6 | H33 | 1.093132 |
| C7 | C11 | 1.395484 |
| C7 | C12 | 1.400028 |
| C8 | H36 | 1.091808 |
| C8 | H34 | 1.091796 |
| C8 | H35 | 1.092247 |
| C9 | H39 | 1.091555 |
| C9 | H38 | 1.092009 |
| C9 | H37 | 1.091820 |
| C10 | H40 | 1.094752 |
| C10 | H41 | 1.093242 |
| C10 | C13 | 1.507931 |
| C11 | H42 | 1.083821 |
| C11 | C14 | 1.389481 |
| C12 | H43 | 1.083952 |
| C12 | C15 | 1.383753 |
| C13 | C17 | 1.391135 |
| C13 | C18 | 1.394541 |
| C14 | H44 | 1.081418 |
| C14 | C16 | 1.392190 |
| C15 | H45 | 1.083352 |
| C15 | C16 | 1.395122 |
| C17 | H46 | 1.083754 |
| C17 | C19 | 1.386689 |
| C18 | C20 | 1.385915 |
| C18 | H47 | 1.083003 |
| C19 | C21 | 1.384359 |
| C20 | H48 | 1.082366 |
| C20 | C21 | 1.379446 |
| C22 | H50 | 1.095042 |
| C22 | H49 | 1.094180 |
| C22 | C23 | 1.508045 |
| C23 | H52 | 1.090258 |
| C23 | H53 | 1.089683 |
| C23 | H51 | 1.090419 |
| C24 | C25 | 1.390840 |
| C24 | C26 | 1.389152 |
| C25 | C27 | 1.385861 |
| C25 | H54 | 1.082828 |
| C26 | C28 | 1.389933 |
| C26 | H55 | 1.082031 |
| C27 | H56 | 1.082532 |
| C27 | C29 | 1.389153 |
| C28 | C29 | 1.386359 |
| C28 | H57 | 1.082245 |
| C29 | H58 | 1.081530 |
Solvation input
| CPCM Dielectric | -0.02997150Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Si | 2.4700 |
| F | 1.7300 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05329715 | Eh |
| Nuclear Repulsion | 2989.04071269 | Eh |
| Electronic Energy | -4499.09400984 | Eh |
| One Electron Energy | -8008.62377560 | Eh |
| Two Electron Energy | 3509.52976576 | Eh |
| Potential Energy | -3013.95460845 | Eh |
| Kinetic Energy | 1503.90131130 | Eh |
| Virial Ratio | 2.00409068 | |
| Dispersion correction | -0.035698945 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.13433 | 14.97558 | -1.15876 |
| y | 24.56830 | -24.47218 | 0.09612 |
| z | 7.05893 | -6.45372 | 0.60522 |
| μ [Debye] | 3.33183 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05329715 | Eh |
| Final Single Point Energy | -1510.08899609 | |
| CPCM Dielectric | -0.0299715 | Eh |
| Nuclear Repulsion | 2989.04071269 | Eh |
| Dispersion correction | -0.035698945 | Eh |
Report data
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