GENERAL INFO
| Title: | Silafluofen_CONF7_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404326 |
| 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 | 1.883033 |
| Si1 | C9 | 1.881511 |
| Si1 | C7 | 1.884927 |
| Si1 | C5 | 1.907618 |
| F2 | C21 | 1.341238 |
| O3 | C22 | 1.425349 |
| O3 | C16 | 1.351310 |
| O4 | C24 | 1.371450 |
| O4 | C19 | 1.364613 |
| C5 | H30 | 1.094580 |
| C5 | H31 | 1.095836 |
| C5 | C6 | 1.527821 |
| C6 | C10 | 1.530584 |
| C6 | H32 | 1.094355 |
| C6 | H33 | 1.093737 |
| C7 | C11 | 1.394437 |
| C7 | C12 | 1.399917 |
| C8 | H34 | 1.092191 |
| C8 | H35 | 1.091575 |
| C8 | H36 | 1.092196 |
| C9 | H37 | 1.092004 |
| C9 | H39 | 1.091648 |
| C9 | H38 | 1.092277 |
| C10 | C13 | 1.503318 |
| C10 | H40 | 1.092378 |
| C10 | H41 | 1.093663 |
| C11 | H42 | 1.084019 |
| C11 | C14 | 1.389186 |
| C12 | H43 | 1.084830 |
| C12 | C15 | 1.384448 |
| C13 | C18 | 1.390369 |
| C13 | C17 | 1.394256 |
| C14 | H44 | 1.081696 |
| C14 | C16 | 1.392310 |
| C15 | H45 | 1.083987 |
| C15 | C16 | 1.396458 |
| C17 | C19 | 1.384235 |
| C17 | H46 | 1.084399 |
| C18 | C20 | 1.390012 |
| C18 | H47 | 1.082632 |
| C19 | C21 | 1.388504 |
| C20 | H48 | 1.082341 |
| C20 | C21 | 1.376844 |
| C22 | H49 | 1.089491 |
| C22 | H50 | 1.093560 |
| C22 | C23 | 1.514055 |
| C23 | H52 | 1.090433 |
| C23 | H53 | 1.089526 |
| C23 | H51 | 1.090262 |
| C24 | C26 | 1.388604 |
| C24 | C25 | 1.389588 |
| C25 | H54 | 1.082107 |
| C25 | C27 | 1.388490 |
| C26 | C28 | 1.386304 |
| C26 | H55 | 1.082682 |
| C27 | H56 | 1.082200 |
| C27 | C29 | 1.388020 |
| C28 | H57 | 1.082113 |
| C28 | C29 | 1.388554 |
| C29 | H58 | 1.081713 |
Solvation input
| CPCM Dielectric | -0.02662604Eh |
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 | -1510.04997568 | Eh |
| Nuclear Repulsion | 3042.46527146 | Eh |
| Electronic Energy | -4552.51524714 | Eh |
| One Electron Energy | -8115.56172161 | Eh |
| Two Electron Energy | 3563.04647447 | Eh |
| Potential Energy | -3013.95913820 | Eh |
| Kinetic Energy | 1503.90916251 | Eh |
| Virial Ratio | 2.00408323 | |
| Dispersion correction | -0.037171751 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.79803 | 22.50824 | -1.28979 |
| y | 19.07746 | -18.74688 | 0.33058 |
| z | -3.10414 | 2.72437 | -0.37977 |
| μ [Debye] | 3.51932 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04997568 | Eh |
| Final Single Point Energy | -1510.08714743 | |
| CPCM Dielectric | -0.02662604 | Eh |
| Nuclear Repulsion | 3042.46527146 | Eh |
| Dispersion correction | -0.037171751 | Eh |
Report data
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