GENERAL INFO
| Title: | Silafluofen_CONF159_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404430 |
| 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 | 1.882545 |
| Si1 | C9 | 1.881712 |
| Si1 | C7 | 1.882662 |
| Si1 | C5 | 1.893227 |
| F2 | C21 | 1.341409 |
| O3 | C16 | 1.347431 |
| O3 | C22 | 1.423182 |
| O4 | C24 | 1.375309 |
| O4 | C19 | 1.366061 |
| C5 | C6 | 1.532785 |
| C5 | H30 | 1.095494 |
| C5 | H31 | 1.095171 |
| C6 | H33 | 1.095697 |
| C6 | H32 | 1.093946 |
| C6 | C10 | 1.529793 |
| C7 | C12 | 1.394519 |
| C7 | C11 | 1.400219 |
| C8 | H34 | 1.092119 |
| C8 | H35 | 1.091571 |
| C8 | H36 | 1.092108 |
| C9 | H38 | 1.091902 |
| C9 | H39 | 1.092054 |
| C9 | H37 | 1.091596 |
| C10 | H41 | 1.091866 |
| C10 | H40 | 1.092988 |
| C10 | C13 | 1.500847 |
| C11 | H42 | 1.084147 |
| C11 | C14 | 1.383938 |
| C12 | H43 | 1.084437 |
| C12 | C15 | 1.389975 |
| C13 | C17 | 1.391497 |
| C13 | C18 | 1.392118 |
| C14 | C16 | 1.396661 |
| C14 | H44 | 1.084191 |
| C15 | C16 | 1.392833 |
| C15 | H45 | 1.081637 |
| C17 | H46 | 1.084489 |
| C17 | C19 | 1.386310 |
| C18 | C20 | 1.387465 |
| C18 | H47 | 1.082751 |
| C19 | C21 | 1.387116 |
| C20 | H48 | 1.082412 |
| C20 | C21 | 1.378386 |
| C22 | H49 | 1.094649 |
| C22 | C23 | 1.508331 |
| C22 | H50 | 1.094537 |
| C23 | H52 | 1.089765 |
| C23 | H51 | 1.090457 |
| C23 | H53 | 1.090177 |
| C24 | C25 | 1.386360 |
| C24 | C26 | 1.389524 |
| C25 | C27 | 1.388690 |
| C25 | H54 | 1.082543 |
| C26 | H55 | 1.082619 |
| C26 | C28 | 1.386730 |
| C27 | C29 | 1.387407 |
| C27 | H56 | 1.082048 |
| C28 | C29 | 1.388994 |
| C28 | H57 | 1.082398 |
| C29 | H58 | 1.081971 |
Solvation input
| CPCM Dielectric | -0.02788585Eh |
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 | -1510.05321877 | Eh |
| Nuclear Repulsion | 2936.10952191 | Eh |
| Electronic Energy | -4446.16274068 | Eh |
| One Electron Energy | -7902.85136220 | Eh |
| Two Electron Energy | 3456.68862152 | Eh |
| Potential Energy | -3013.97080654 | Eh |
| Kinetic Energy | 1503.91758777 | Eh |
| Virial Ratio | 2.00407977 | |
| Dispersion correction | -0.033301386 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.78516 | 17.02035 | -0.76481 |
| y | 31.18854 | -29.47219 | 1.71635 |
| z | -2.28670 | 1.08299 | -1.20371 |
| μ [Debye] | 5.67209 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05321877 | Eh |
| Final Single Point Energy | -1510.08652016 | |
| CPCM Dielectric | -0.02788585 | Eh |
| Nuclear Repulsion | 2936.10952191 | Eh |
| Dispersion correction | -0.033301386 | Eh |
Report data
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