GENERAL INFO
| Title: | Silafluofen_CONF99_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415404 |
| 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 | 1.883210 |
| Si1 | C9 | 1.884221 |
| Si1 | C7 | 1.882437 |
| Si1 | C5 | 1.902889 |
| F2 | C21 | 1.339668 |
| O3 | C22 | 1.422062 |
| O3 | C16 | 1.344726 |
| O4 | C19 | 1.365471 |
| O4 | C24 | 1.365049 |
| C5 | C6 | 1.528237 |
| C5 | H31 | 1.095190 |
| C5 | H30 | 1.096216 |
| C6 | H32 | 1.093456 |
| C6 | H33 | 1.094860 |
| C6 | C10 | 1.528612 |
| C7 | C11 | 1.401249 |
| C7 | C12 | 1.392810 |
| C8 | H34 | 1.091835 |
| C8 | H35 | 1.092269 |
| C8 | H36 | 1.092750 |
| C9 | H37 | 1.092164 |
| C9 | H38 | 1.092359 |
| C9 | H39 | 1.092737 |
| C10 | H41 | 1.093138 |
| C10 | H40 | 1.093091 |
| C10 | C13 | 1.501921 |
| C11 | H42 | 1.085295 |
| C11 | C14 | 1.381758 |
| C12 | H43 | 1.084168 |
| C12 | C15 | 1.391457 |
| C13 | C18 | 1.391436 |
| C13 | C17 | 1.393202 |
| C14 | H44 | 1.083598 |
| C14 | C16 | 1.397665 |
| C15 | H45 | 1.081846 |
| C15 | C16 | 1.392092 |
| C17 | H46 | 1.085575 |
| C17 | C19 | 1.385153 |
| C18 | H47 | 1.083094 |
| C18 | C20 | 1.387986 |
| C19 | C21 | 1.387063 |
| C20 | H48 | 1.082534 |
| C20 | C21 | 1.378565 |
| C22 | H49 | 1.094757 |
| C22 | H50 | 1.095490 |
| C22 | C23 | 1.507763 |
| C23 | H51 | 1.090068 |
| C23 | H52 | 1.090552 |
| C23 | H53 | 1.090820 |
| C24 | C25 | 1.388999 |
| C24 | C26 | 1.391229 |
| C25 | H54 | 1.081854 |
| C25 | C27 | 1.389797 |
| C26 | H55 | 1.083059 |
| C26 | C28 | 1.384991 |
| C27 | C29 | 1.386271 |
| C27 | H56 | 1.082530 |
| C28 | C29 | 1.389616 |
| C28 | H57 | 1.082404 |
| C29 | H58 | 1.081865 |
Solvation input
| CPCM Dielectric | -0.02193013Eh |
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 | -1510.07004549 | Eh |
| Nuclear Repulsion | 2954.63053835 | Eh |
| Electronic Energy | -4464.70058384 | Eh |
| One Electron Energy | -7939.39120767 | Eh |
| Two Electron Energy | 3474.69062383 | Eh |
| Potential Energy | -3013.98053991 | Eh |
| Kinetic Energy | 1503.91049442 | Eh |
| Virial Ratio | 2.00409569 | |
| Dispersion correction | -0.033707051 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.27214 | 17.66240 | -0.60974 |
| y | 25.05890 | -24.50333 | 0.55557 |
| z | 8.14520 | -6.90386 | 1.24134 |
| μ [Debye] | 3.78836 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07004549 | Eh |
| Final Single Point Energy | -1510.10375254 | |
| CPCM Dielectric | -0.02193013 | Eh |
| Nuclear Repulsion | 2954.63053835 | Eh |
| Dispersion correction | -0.033707051 | Eh |
Report data
This HTML file
