GENERAL INFO
| Title: | Fluvalinate-tau_CONF68_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460130 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.735938 |
| F2 | C25 | 1.339774 |
| F3 | C25 | 1.339479 |
| F4 | C25 | 1.335787 |
| O5 | C14 | 1.337390 |
| O5 | C16 | 1.422234 |
| O6 | C14 | 1.197141 |
| O7 | C30 | 1.362666 |
| O7 | C26 | 1.362567 |
| N8 | C15 | 1.366103 |
| N8 | C11 | 1.435796 |
| N8 | H44 | 1.006751 |
| N9 | C27 | 1.148464 |
| C10 | C13 | 1.527695 |
| C10 | H36 | 1.095119 |
| C10 | C12 | 1.523455 |
| C10 | C11 | 1.545940 |
| C11 | H37 | 1.096049 |
| C11 | C14 | 1.527989 |
| C12 | H40 | 1.090270 |
| C12 | H39 | 1.090299 |
| C12 | H38 | 1.088701 |
| C13 | H42 | 1.089778 |
| C13 | H41 | 1.091609 |
| C13 | H43 | 1.091406 |
| C15 | C18 | 1.400746 |
| C15 | C17 | 1.402968 |
| C16 | C19 | 1.506348 |
| C16 | C27 | 1.469597 |
| C16 | H45 | 1.094612 |
| C17 | C21 | 1.380519 |
| C18 | H46 | 1.081953 |
| C18 | C22 | 1.379880 |
| C19 | C24 | 1.384980 |
| C19 | C23 | 1.390726 |
| C20 | C22 | 1.389868 |
| C20 | C25 | 1.494388 |
| C20 | C21 | 1.387654 |
| C21 | H47 | 1.081390 |
| C22 | H48 | 1.081791 |
| C23 | C26 | 1.381587 |
| C23 | H49 | 1.083317 |
| C24 | C28 | 1.389180 |
| C24 | H50 | 1.082738 |
| C26 | C29 | 1.390724 |
| C28 | H51 | 1.081359 |
| C28 | C29 | 1.383077 |
| C29 | H52 | 1.082255 |
| C30 | C32 | 1.390278 |
| C30 | C31 | 1.388506 |
| C31 | H53 | 1.081442 |
| C31 | C33 | 1.388615 |
| C32 | H54 | 1.081768 |
| C32 | C34 | 1.383444 |
| C33 | C35 | 1.384482 |
| C33 | H55 | 1.081942 |
| C34 | C35 | 1.389245 |
| C34 | H56 | 1.081822 |
| C35 | H57 | 1.081277 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.09957540 | Eh |
| Nuclear Repulsion | 4177.81276430 | Eh |
| Electronic Energy | -6276.91233970 | Eh |
| One Electron Energy | -11190.15017345 | Eh |
| Two Electron Energy | 4913.23783374 | Eh |
| Potential Energy | -4190.97358974 | Eh |
| Kinetic Energy | 2091.87401433 | Eh |
| Virial Ratio | 2.00345411 | |
| Dispersion correction | -0.040935980 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.48650 | -32.49393 | 0.99257 |
| y | 0.83432 | -0.75866 | 0.07566 |
| z | -23.93507 | 21.45710 | -2.47798 |
| μ [Debye] | 6.78774 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.0995754 | Eh |
| Final Single Point Energy | -2099.14051138 | |
| Nuclear Repulsion | 4177.8127643 | Eh |
| Dispersion correction | -0.040935980 | Eh |
Report data
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