GENERAL INFO
| Title: | Silafluofen_CONF298_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404576 |
| 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 | 1.882091 |
| Si1 | C9 | 1.885556 |
| Si1 | C7 | 1.881342 |
| Si1 | C5 | 1.894618 |
| F2 | C21 | 1.341410 |
| O3 | C16 | 1.346085 |
| O3 | C22 | 1.420710 |
| O4 | C19 | 1.363160 |
| O4 | C24 | 1.368761 |
| C5 | H31 | 1.095958 |
| C5 | C6 | 1.531401 |
| C5 | H30 | 1.095945 |
| C6 | C10 | 1.527117 |
| C6 | H32 | 1.094743 |
| C6 | H33 | 1.093479 |
| C7 | C12 | 1.401313 |
| C7 | C11 | 1.391868 |
| C8 | H35 | 1.092124 |
| C8 | H36 | 1.092619 |
| C8 | H34 | 1.091909 |
| C9 | H37 | 1.092568 |
| C9 | H38 | 1.092522 |
| C9 | H39 | 1.092122 |
| C10 | H40 | 1.093658 |
| C10 | H41 | 1.095280 |
| C10 | C13 | 1.507301 |
| C11 | H42 | 1.084361 |
| C11 | C14 | 1.392006 |
| C12 | H43 | 1.085519 |
| C12 | C15 | 1.381167 |
| C13 | C17 | 1.390559 |
| C13 | C18 | 1.393960 |
| C14 | H44 | 1.081903 |
| C14 | C16 | 1.391638 |
| C15 | C16 | 1.397639 |
| C15 | H45 | 1.083614 |
| C17 | C19 | 1.388703 |
| C17 | H46 | 1.083414 |
| C18 | H47 | 1.082751 |
| C18 | C20 | 1.385651 |
| C19 | C21 | 1.385490 |
| C20 | H48 | 1.082690 |
| C20 | C21 | 1.378966 |
| C22 | H50 | 1.095304 |
| C22 | C23 | 1.508534 |
| C22 | H49 | 1.095569 |
| C23 | H52 | 1.090632 |
| C23 | H51 | 1.090108 |
| C23 | H53 | 1.090513 |
| C24 | C25 | 1.389774 |
| C24 | C26 | 1.387861 |
| C25 | C27 | 1.387716 |
| C25 | H54 | 1.083222 |
| C26 | C28 | 1.387421 |
| C26 | H55 | 1.082903 |
| C27 | H56 | 1.082523 |
| C27 | C29 | 1.388436 |
| C28 | H57 | 1.082468 |
| C28 | C29 | 1.388093 |
| C29 | H58 | 1.081995 |
Solvation input
| CPCM Dielectric | -0.02507344Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Si | 2.4700 |
| F | 1.7300 |
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.06842961 | Eh |
| Nuclear Repulsion | 2983.37593573 | Eh |
| Electronic Energy | -4493.44436533 | Eh |
| One Electron Energy | -7997.22009963 | Eh |
| Two Electron Energy | 3503.77573429 | Eh |
| Potential Energy | -3013.96459585 | Eh |
| Kinetic Energy | 1503.89616625 | Eh |
| Virial Ratio | 2.00410418 | |
| Dispersion correction | -0.034494613 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.48581 | 23.74628 | -1.73954 |
| y | 13.68643 | -13.52667 | 0.15975 |
| z | 5.20484 | -4.79247 | 0.41238 |
| μ [Debye] | 4.56220 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06842961 | Eh |
| Final Single Point Energy | -1510.10292422 | |
| CPCM Dielectric | -0.02507344 | Eh |
| Nuclear Repulsion | 2983.37593573 | Eh |
| Dispersion correction | -0.034494613 | Eh |
Report data
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