GENERAL INFO
| Title: | Silafluofen_CONF84_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415273 |
| 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 | 1.894574 |
| Si1 | C8 | 1.879816 |
| Si1 | C7 | 1.885058 |
| Si1 | C9 | 1.882791 |
| F2 | C21 | 1.340468 |
| O3 | C16 | 1.353994 |
| O3 | C22 | 1.425914 |
| O4 | C24 | 1.371601 |
| O4 | C19 | 1.366894 |
| C5 | C6 | 1.533812 |
| C5 | H31 | 1.094238 |
| C5 | H30 | 1.095595 |
| C6 | H33 | 1.092353 |
| C6 | C10 | 1.534361 |
| C6 | H32 | 1.094265 |
| C7 | C11 | 1.397443 |
| C7 | C12 | 1.396904 |
| C8 | H36 | 1.091707 |
| C8 | H34 | 1.092302 |
| C8 | H35 | 1.091779 |
| C9 | H38 | 1.091950 |
| C9 | H37 | 1.092087 |
| C9 | H39 | 1.092042 |
| C10 | H41 | 1.092383 |
| C10 | C13 | 1.502666 |
| C10 | H40 | 1.092595 |
| C11 | H42 | 1.084053 |
| C11 | C14 | 1.385561 |
| C12 | H43 | 1.084833 |
| C12 | C15 | 1.388852 |
| C13 | C17 | 1.390607 |
| C13 | C18 | 1.395100 |
| C14 | H44 | 1.083307 |
| C14 | C16 | 1.393680 |
| C15 | C16 | 1.394050 |
| C15 | H45 | 1.082141 |
| C17 | H46 | 1.083836 |
| C17 | C19 | 1.388898 |
| C18 | H47 | 1.082989 |
| C18 | C20 | 1.385282 |
| C19 | C21 | 1.384363 |
| C20 | H48 | 1.082362 |
| C20 | C21 | 1.380135 |
| C22 | C23 | 1.512327 |
| C22 | H50 | 1.092803 |
| C22 | H49 | 1.089610 |
| C23 | H52 | 1.089603 |
| C23 | H53 | 1.090250 |
| C23 | H51 | 1.090303 |
| C24 | C25 | 1.389428 |
| C24 | C26 | 1.388822 |
| C25 | H54 | 1.082453 |
| C25 | C27 | 1.389110 |
| C26 | H55 | 1.082624 |
| C26 | C28 | 1.386372 |
| C27 | C29 | 1.387452 |
| C27 | H56 | 1.082421 |
| C28 | H57 | 1.082109 |
| C28 | C29 | 1.388928 |
| C29 | H58 | 1.081619 |
Solvation input
| CPCM Dielectric | -0.02620281Eh |
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 | -1510.04999570 | Eh |
| Nuclear Repulsion | 3065.30650065 | Eh |
| Electronic Energy | -4575.35649636 | Eh |
| One Electron Energy | -8160.83581329 | Eh |
| Two Electron Energy | 3585.47931693 | Eh |
| Potential Energy | -3013.96205674 | Eh |
| Kinetic Energy | 1503.91206103 | Eh |
| Virial Ratio | 2.00408131 | |
| Dispersion correction | -0.037915624 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.21469 | 19.00983 | -1.20485 |
| y | 8.66133 | -9.20584 | -0.54451 |
| z | 9.18209 | -9.15778 | 0.02431 |
| μ [Debye] | 3.36128 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.0499957 | Eh |
| Final Single Point Energy | -1510.08791133 | |
| CPCM Dielectric | -0.02620281 | Eh |
| Nuclear Repulsion | 3065.30650065 | Eh |
| Dispersion correction | -0.037915624 | Eh |
Report data
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