GENERAL INFO
| Title: | Silafluofen_CONF54_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415302 |
| 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 | 1.882875 |
| Si1 | C7 | 1.880554 |
| Si1 | C9 | 1.881370 |
| Si1 | C5 | 1.894332 |
| F2 | C21 | 1.341091 |
| O3 | C22 | 1.425357 |
| O3 | C16 | 1.353107 |
| O4 | C24 | 1.374528 |
| O4 | C19 | 1.365945 |
| C5 | C6 | 1.533841 |
| C5 | H30 | 1.095222 |
| C5 | H31 | 1.094937 |
| C6 | H33 | 1.095304 |
| C6 | H32 | 1.093474 |
| C6 | C10 | 1.531886 |
| C7 | C11 | 1.398742 |
| C7 | C12 | 1.394670 |
| C8 | H36 | 1.091482 |
| C8 | H34 | 1.091965 |
| C8 | H35 | 1.091861 |
| C9 | H39 | 1.091413 |
| C9 | H37 | 1.091743 |
| C9 | H38 | 1.092069 |
| C10 | C13 | 1.500980 |
| C10 | H41 | 1.091464 |
| C10 | H40 | 1.092433 |
| C11 | C14 | 1.383156 |
| C11 | H42 | 1.084568 |
| C12 | H43 | 1.084467 |
| C12 | C15 | 1.390008 |
| C13 | C18 | 1.391593 |
| C13 | C17 | 1.391669 |
| C14 | H44 | 1.083229 |
| C14 | C16 | 1.395706 |
| C15 | H45 | 1.082741 |
| C15 | C16 | 1.392180 |
| C17 | H46 | 1.083742 |
| C17 | C19 | 1.386348 |
| C18 | C20 | 1.387456 |
| C18 | H47 | 1.082739 |
| C19 | C21 | 1.387614 |
| C20 | C21 | 1.378315 |
| C20 | H48 | 1.082346 |
| C22 | C23 | 1.512811 |
| C22 | H50 | 1.089512 |
| C22 | H49 | 1.093696 |
| C23 | H51 | 1.090265 |
| C23 | H53 | 1.089814 |
| C23 | H52 | 1.090021 |
| C24 | C26 | 1.387629 |
| C24 | C25 | 1.389119 |
| C25 | H54 | 1.082436 |
| C25 | C27 | 1.387825 |
| C26 | H55 | 1.082365 |
| C26 | C28 | 1.387591 |
| C27 | H56 | 1.082136 |
| C27 | C29 | 1.388508 |
| C28 | H57 | 1.082055 |
| C28 | C29 | 1.388119 |
| C29 | H58 | 1.081674 |
Solvation input
| CPCM Dielectric | -0.02599870Eh |
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 | -1510.05114868 | Eh |
| Nuclear Repulsion | 3004.87409718 | Eh |
| Electronic Energy | -4514.92524586 | Eh |
| One Electron Energy | -8039.28908003 | Eh |
| Two Electron Energy | 3524.36383417 | Eh |
| Potential Energy | -3013.97087533 | Eh |
| Kinetic Energy | 1503.91972665 | Eh |
| Virial Ratio | 2.00407696 | |
| Dispersion correction | -0.036609540 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.46438 | 18.79877 | -0.66560 |
| y | 20.97164 | -20.48134 | 0.49030 |
| z | -1.02776 | 1.33197 | 0.30421 |
| μ [Debye] | 2.23904 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05114868 | Eh |
| Final Single Point Energy | -1510.08775822 | |
| CPCM Dielectric | -0.0259987 | Eh |
| Nuclear Repulsion | 3004.87409718 | Eh |
| Dispersion correction | -0.036609540 | Eh |
Report data
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