GENERAL INFO
| Title: | Silafluofen_CONF41_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444471 |
| 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 | 1.882222 |
| Si1 | C7 | 1.886279 |
| Si1 | C9 | 1.883107 |
| Si1 | C5 | 1.891890 |
| F2 | C21 | 1.341569 |
| O3 | C16 | 1.348840 |
| O3 | C22 | 1.422990 |
| O4 | C24 | 1.373097 |
| O4 | C19 | 1.367638 |
| C5 | H31 | 1.094600 |
| C5 | H30 | 1.095718 |
| C5 | C6 | 1.530578 |
| C6 | H32 | 1.093432 |
| C6 | C10 | 1.529018 |
| C6 | H33 | 1.092621 |
| C7 | C12 | 1.395229 |
| C7 | C11 | 1.400226 |
| C8 | H36 | 1.091730 |
| C8 | H34 | 1.091552 |
| C8 | H35 | 1.091884 |
| C9 | H37 | 1.092017 |
| C9 | H39 | 1.091690 |
| C9 | H38 | 1.092009 |
| C10 | C13 | 1.505838 |
| C10 | H41 | 1.093889 |
| C10 | H40 | 1.092524 |
| C11 | H42 | 1.084135 |
| C11 | C14 | 1.383479 |
| C12 | H43 | 1.084058 |
| C12 | C15 | 1.390185 |
| C13 | C18 | 1.390104 |
| C13 | C17 | 1.395254 |
| C14 | H44 | 1.083408 |
| C14 | C16 | 1.395831 |
| C15 | H45 | 1.081495 |
| C15 | C16 | 1.392067 |
| C17 | H46 | 1.084106 |
| C17 | C19 | 1.383863 |
| C18 | H47 | 1.082503 |
| C18 | C20 | 1.389025 |
| C19 | C21 | 1.390131 |
| C20 | H48 | 1.082218 |
| C20 | C21 | 1.375801 |
| C22 | C23 | 1.508065 |
| C22 | H50 | 1.095065 |
| C22 | H49 | 1.094751 |
| C23 | H51 | 1.090331 |
| C23 | H52 | 1.090029 |
| C23 | H53 | 1.089567 |
| C24 | C26 | 1.389412 |
| C24 | C25 | 1.387517 |
| C25 | H54 | 1.082872 |
| C25 | C27 | 1.388810 |
| C26 | C28 | 1.386299 |
| C26 | H55 | 1.082806 |
| C27 | H56 | 1.082151 |
| C27 | C29 | 1.387371 |
| C28 | C29 | 1.389386 |
| C28 | H57 | 1.082263 |
| C29 | H58 | 1.081751 |
Solvation input
| CPCM Dielectric | -0.02849238Eh |
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 | -1510.05432809 | Eh |
| Nuclear Repulsion | 3005.68753308 | Eh |
| Electronic Energy | -4515.74186118 | Eh |
| One Electron Energy | -8042.68298047 | Eh |
| Two Electron Energy | 3526.94111929 | Eh |
| Potential Energy | -3013.96170036 | Eh |
| Kinetic Energy | 1503.90737227 | Eh |
| Virial Ratio | 2.00408732 | |
| Dispersion correction | -0.035098166 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.79958 | 16.90013 | -0.89945 |
| y | 21.10739 | -20.84807 | 0.25931 |
| z | -0.65368 | 0.08716 | -0.56653 |
| μ [Debye] | 2.78116 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05432809 | Eh |
| Final Single Point Energy | -1510.08942626 | |
| CPCM Dielectric | -0.02849238 | Eh |
| Nuclear Repulsion | 3005.68753308 | Eh |
| Dispersion correction | -0.035098166 | Eh |
Report data
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