GENERAL INFO
| Title: | Fluvalinate-tau_CONF35_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419056 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.734996 |
| F2 | C25 | 1.341892 |
| F3 | C25 | 1.337751 |
| F4 | C25 | 1.337880 |
| O5 | C16 | 1.432338 |
| O5 | C14 | 1.337213 |
| O6 | C14 | 1.198560 |
| O7 | C26 | 1.356226 |
| O7 | C30 | 1.369105 |
| N8 | H44 | 1.009494 |
| N8 | C15 | 1.373337 |
| N8 | C11 | 1.450617 |
| N9 | C27 | 1.148235 |
| C10 | C12 | 1.524510 |
| C10 | H36 | 1.095507 |
| C10 | C11 | 1.528810 |
| C10 | C13 | 1.525797 |
| C11 | H37 | 1.091607 |
| C11 | C14 | 1.524028 |
| C12 | H38 | 1.090184 |
| C12 | H40 | 1.088698 |
| C12 | H39 | 1.092191 |
| C13 | H41 | 1.089437 |
| C13 | H43 | 1.089925 |
| C13 | H42 | 1.092335 |
| C15 | C18 | 1.398882 |
| C15 | C17 | 1.403270 |
| C16 | C27 | 1.462381 |
| C16 | C19 | 1.507772 |
| C16 | H45 | 1.094014 |
| C17 | C21 | 1.378260 |
| C18 | C22 | 1.379638 |
| C18 | H46 | 1.080058 |
| C19 | C24 | 1.387217 |
| C19 | C23 | 1.389686 |
| C20 | C22 | 1.388138 |
| C20 | C21 | 1.386893 |
| C20 | C25 | 1.493967 |
| C21 | H47 | 1.081196 |
| C22 | H48 | 1.081319 |
| C23 | C26 | 1.389184 |
| C23 | H49 | 1.081667 |
| C24 | C28 | 1.385533 |
| C24 | H50 | 1.082049 |
| C26 | C29 | 1.389970 |
| C28 | C29 | 1.382977 |
| C28 | H51 | 1.080573 |
| C29 | H52 | 1.082022 |
| C30 | C32 | 1.385236 |
| C30 | C31 | 1.388269 |
| C31 | C33 | 1.385674 |
| C31 | H53 | 1.082540 |
| C32 | H54 | 1.082065 |
| C32 | C34 | 1.387255 |
| C33 | H55 | 1.081777 |
| C33 | C35 | 1.387816 |
| C34 | H56 | 1.081884 |
| C34 | C35 | 1.386363 |
| C35 | H57 | 1.081539 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10173549 | Eh |
| Nuclear Repulsion | 4090.58507630 | Eh |
| Electronic Energy | -6189.68681178 | Eh |
| One Electron Energy | -11015.05469813 | Eh |
| Two Electron Energy | 4825.36788634 | Eh |
| Potential Energy | -4190.98312006 | Eh |
| Kinetic Energy | 2091.88138458 | Eh |
| Virial Ratio | 2.00345161 | |
| Dispersion correction | -0.038981724 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.97430 | -31.42105 | 0.55325 |
| y | -0.98783 | 1.82169 | 0.83387 |
| z | -36.65971 | 34.95450 | -1.70520 |
| μ [Debye] | 5.02553 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10173549 | Eh |
| Final Single Point Energy | -2099.14071721 | |
| Nuclear Repulsion | 4090.5850763 | Eh |
| Dispersion correction | -0.038981724 | Eh |
Report data
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