GENERAL INFO
| Title: | Silafluofen_CONF527_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408488 |
| 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 | C7 | 1.883302 |
| Si1 | C8 | 1.880779 |
| Si1 | C9 | 1.880379 |
| Si1 | C5 | 1.895438 |
| F2 | C21 | 1.340267 |
| O3 | C16 | 1.349810 |
| O3 | C22 | 1.423827 |
| O4 | C19 | 1.370575 |
| O4 | C24 | 1.371449 |
| C5 | H30 | 1.094797 |
| C5 | C6 | 1.526483 |
| C5 | H31 | 1.096482 |
| C6 | H32 | 1.093862 |
| C6 | H33 | 1.092720 |
| C6 | C10 | 1.531296 |
| C7 | C11 | 1.393996 |
| C7 | C12 | 1.399880 |
| C8 | H36 | 1.092103 |
| C8 | H35 | 1.091584 |
| C8 | H34 | 1.091723 |
| C9 | H39 | 1.091877 |
| C9 | H37 | 1.091977 |
| C9 | H38 | 1.091535 |
| C10 | C13 | 1.502601 |
| C10 | H41 | 1.093699 |
| C10 | H40 | 1.091965 |
| C11 | H42 | 1.084218 |
| C11 | C14 | 1.390643 |
| C12 | H43 | 1.084661 |
| C12 | C15 | 1.382888 |
| C13 | C17 | 1.395259 |
| C13 | C18 | 1.389848 |
| C14 | H44 | 1.081735 |
| C14 | C16 | 1.392318 |
| C15 | H45 | 1.083334 |
| C15 | C16 | 1.396496 |
| C17 | C19 | 1.380818 |
| C17 | H46 | 1.084239 |
| C18 | H47 | 1.082670 |
| C18 | C20 | 1.390555 |
| C19 | C21 | 1.388317 |
| C20 | H48 | 1.082280 |
| C20 | C21 | 1.376596 |
| C22 | H50 | 1.094706 |
| C22 | H49 | 1.094892 |
| C22 | C23 | 1.508120 |
| C23 | H52 | 1.089535 |
| C23 | H53 | 1.090236 |
| C23 | H51 | 1.090433 |
| C24 | C25 | 1.390554 |
| C24 | C26 | 1.388562 |
| C25 | H54 | 1.082744 |
| C25 | C27 | 1.385298 |
| C26 | H55 | 1.082213 |
| C26 | C28 | 1.390104 |
| C27 | C29 | 1.389718 |
| C27 | H56 | 1.081980 |
| C28 | C29 | 1.386405 |
| C28 | H57 | 1.082084 |
| C29 | H58 | 1.081474 |
Solvation input
| CPCM Dielectric | -0.02638358Eh |
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 | -1510.05391695 | Eh |
| Nuclear Repulsion | 2913.20379320 | Eh |
| Electronic Energy | -4423.25771014 | Eh |
| One Electron Energy | -7856.70188929 | Eh |
| Two Electron Energy | 3433.44417915 | Eh |
| Potential Energy | -3013.97478379 | Eh |
| Kinetic Energy | 1503.92086684 | Eh |
| Virial Ratio | 2.00407804 | |
| Dispersion correction | -0.031743015 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.46054 | 17.79646 | -0.66408 |
| y | 21.86487 | -21.95974 | -0.09487 |
| z | 9.88793 | -8.87006 | 1.01788 |
| μ [Debye] | 3.09857 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05391695 | Eh |
| Final Single Point Energy | -1510.08565996 | |
| CPCM Dielectric | -0.02638358 | Eh |
| Nuclear Repulsion | 2913.2037932 | Eh |
| Dispersion correction | -0.031743015 | Eh |
Report data
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