GENERAL INFO
| Title: | Silafluofen_CONF572_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444445 |
| 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 | 1.887609 |
| Si1 | C8 | 1.884531 |
| Si1 | C7 | 1.883266 |
| Si1 | C9 | 1.886105 |
| F2 | C21 | 1.340701 |
| O3 | C16 | 1.349719 |
| O3 | C22 | 1.423765 |
| O4 | C19 | 1.369128 |
| O4 | C24 | 1.376470 |
| C5 | H31 | 1.094447 |
| C5 | H30 | 1.094900 |
| C5 | C6 | 1.531951 |
| C6 | C10 | 1.525632 |
| C6 | H32 | 1.093948 |
| C6 | H33 | 1.092474 |
| C7 | C12 | 1.400692 |
| C7 | C11 | 1.393794 |
| C8 | H36 | 1.091847 |
| C8 | H35 | 1.092317 |
| C8 | H34 | 1.092071 |
| C9 | H39 | 1.092263 |
| C9 | H37 | 1.092384 |
| C9 | H38 | 1.091862 |
| C10 | H40 | 1.093413 |
| C10 | H41 | 1.094482 |
| C10 | C13 | 1.509341 |
| C11 | H42 | 1.084220 |
| C11 | C14 | 1.391848 |
| C12 | C15 | 1.382396 |
| C12 | H43 | 1.084754 |
| C13 | C17 | 1.390802 |
| C13 | C18 | 1.394275 |
| C14 | H44 | 1.081910 |
| C14 | C16 | 1.392173 |
| C15 | H45 | 1.083578 |
| C15 | C16 | 1.397068 |
| C17 | H46 | 1.083358 |
| C17 | C19 | 1.386814 |
| C18 | H47 | 1.083112 |
| C18 | C20 | 1.386259 |
| C19 | C21 | 1.384096 |
| C20 | H48 | 1.082641 |
| C20 | C21 | 1.379807 |
| C22 | H50 | 1.094575 |
| C22 | H49 | 1.094644 |
| C22 | C23 | 1.508827 |
| C23 | H53 | 1.090363 |
| C23 | H51 | 1.090342 |
| C23 | H52 | 1.089527 |
| C24 | C25 | 1.387831 |
| C24 | C26 | 1.390705 |
| C25 | C27 | 1.388385 |
| C25 | H54 | 1.083113 |
| C26 | H55 | 1.083171 |
| C26 | C28 | 1.388156 |
| C27 | H56 | 1.082516 |
| C27 | C29 | 1.388354 |
| C28 | H57 | 1.082983 |
| C28 | C29 | 1.388987 |
| C29 | H58 | 1.082034 |
Solvation input
| CPCM Dielectric | -0.02731439Eh |
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 | -1510.05320396 | Eh |
| Nuclear Repulsion | 2915.83121966 | Eh |
| Electronic Energy | -4425.88442362 | Eh |
| One Electron Energy | -7861.89050637 | Eh |
| Two Electron Energy | 3436.00608275 | Eh |
| Potential Energy | -3013.93347911 | Eh |
| Kinetic Energy | 1503.88027515 | Eh |
| Virial Ratio | 2.00410467 | |
| Dispersion correction | -0.033517610 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.12405 | 12.09364 | -1.03041 |
| y | 28.06672 | -27.57542 | 0.49130 |
| z | 11.89696 | -10.53277 | 1.36419 |
| μ [Debye] | 4.52135 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05320396 | Eh |
| Final Single Point Energy | -1510.08672157 | |
| CPCM Dielectric | -0.02731439 | Eh |
| Nuclear Repulsion | 2915.83121966 | Eh |
| Dispersion correction | -0.033517610 | Eh |
Report data
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