GENERAL INFO
| Title: | Cyflumetofen_CONF207_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347565 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H24F3NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.336031 |
| F2 | C27 | 1.336557 |
| F3 | C27 | 1.338114 |
| O4 | C21 | 1.309668 |
| O4 | C28 | 1.440298 |
| O5 | C20 | 1.197810 |
| O6 | C21 | 1.199493 |
| O7 | C32 | 1.404870 |
| O7 | C31 | 1.402794 |
| N8 | C23 | 1.148890 |
| C9 | C13 | 1.527476 |
| C9 | C11 | 1.534209 |
| C9 | C10 | 1.523650 |
| C9 | C12 | 1.533725 |
| C10 | C17 | 1.392785 |
| C10 | C16 | 1.394841 |
| C11 | H33 | 1.092182 |
| C11 | H35 | 1.091001 |
| C11 | H34 | 1.091723 |
| C12 | H37 | 1.091897 |
| C12 | H36 | 1.090418 |
| C12 | H38 | 1.091331 |
| C13 | H41 | 1.091353 |
| C13 | H40 | 1.091777 |
| C13 | H39 | 1.091562 |
| C14 | C21 | 1.532509 |
| C14 | C23 | 1.458790 |
| C14 | C20 | 1.562188 |
| C14 | C15 | 1.531180 |
| C15 | C19 | 1.389326 |
| C15 | C18 | 1.388884 |
| C16 | H42 | 1.082918 |
| C16 | C18 | 1.384874 |
| C17 | C19 | 1.386863 |
| C17 | H43 | 1.081090 |
| C18 | H44 | 1.082137 |
| C19 | H45 | 1.081258 |
| C20 | C22 | 1.491442 |
| C22 | C24 | 1.403903 |
| C22 | C25 | 1.391121 |
| C24 | C26 | 1.387442 |
| C24 | C27 | 1.506804 |
| C25 | C29 | 1.385781 |
| C25 | H46 | 1.081637 |
| C26 | C30 | 1.387819 |
| C26 | H47 | 1.080898 |
| C28 | H48 | 1.090615 |
| C28 | H49 | 1.088616 |
| C28 | C31 | 1.509368 |
| C29 | C30 | 1.381461 |
| C29 | H50 | 1.081697 |
| C30 | H51 | 1.081573 |
| C31 | H53 | 1.097986 |
| C31 | H52 | 1.099745 |
| C32 | H54 | 1.095925 |
| C32 | H56 | 1.096242 |
| C32 | H55 | 1.088790 |
Solvation input
| CPCM Dielectric | -0.03746340Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.35662903 | Eh |
| Nuclear Repulsion | 3443.16085289 | Eh |
| Electronic Energy | -5027.51748192 | Eh |
| One Electron Energy | -9017.40773084 | Eh |
| Two Electron Energy | 3989.89024892 | Eh |
| Potential Energy | -3162.25321796 | Eh |
| Kinetic Energy | 1577.89658893 | Eh |
| Virial Ratio | 2.00409408 | |
| Dispersion correction | -0.034393423 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 49.35701 | -50.10841 | -0.75140 |
| y | -24.78484 | 23.74184 | -1.04300 |
| z | -27.63572 | 25.17660 | -2.45912 |
| μ [Debye] | 7.05309 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35662903 | Eh |
| Final Single Point Energy | -1584.39102245 | |
| CPCM Dielectric | -0.0374634 | Eh |
| Nuclear Repulsion | 3443.16085289 | Eh |
| Dispersion correction | -0.034393423 | Eh |
Report data
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