GENERAL INFO
| Title: | Fluvalinate-tau_CONF91_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412180 |
| 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 | 1.737473 |
| F2 | C25 | 1.346702 |
| F3 | C25 | 1.339439 |
| F4 | C25 | 1.339002 |
| O5 | C14 | 1.338996 |
| O5 | C16 | 1.416704 |
| O6 | C14 | 1.198936 |
| O7 | C30 | 1.370609 |
| O7 | C26 | 1.365994 |
| N8 | C11 | 1.434317 |
| N8 | H44 | 1.007772 |
| N8 | C15 | 1.355113 |
| N9 | C27 | 1.147956 |
| C10 | C11 | 1.549065 |
| C10 | H36 | 1.093658 |
| C10 | C13 | 1.522769 |
| C10 | C12 | 1.523980 |
| C11 | H37 | 1.091238 |
| C11 | C14 | 1.517172 |
| C12 | H39 | 1.090619 |
| C12 | H38 | 1.091909 |
| C12 | H40 | 1.092251 |
| C13 | H42 | 1.091284 |
| C13 | H41 | 1.091207 |
| C13 | H43 | 1.090903 |
| C15 | C17 | 1.409698 |
| C15 | C18 | 1.404487 |
| C16 | C27 | 1.464769 |
| C16 | C19 | 1.516188 |
| C16 | H45 | 1.096221 |
| C17 | C21 | 1.377460 |
| C18 | H46 | 1.080288 |
| C18 | C22 | 1.379083 |
| C19 | C24 | 1.390424 |
| C19 | C23 | 1.384281 |
| C20 | C25 | 1.487583 |
| C20 | C22 | 1.389372 |
| C20 | C21 | 1.389055 |
| C21 | H47 | 1.082235 |
| C22 | H48 | 1.082120 |
| C23 | H49 | 1.082848 |
| C23 | C26 | 1.389571 |
| C24 | H50 | 1.083373 |
| C24 | C28 | 1.385063 |
| C26 | C29 | 1.384870 |
| C28 | C29 | 1.388204 |
| C28 | H51 | 1.081959 |
| C29 | H52 | 1.082575 |
| C30 | C31 | 1.387923 |
| C30 | C32 | 1.390731 |
| C31 | C33 | 1.387708 |
| C31 | H53 | 1.082947 |
| C32 | H54 | 1.082819 |
| C32 | C34 | 1.387483 |
| C33 | C35 | 1.387769 |
| C33 | H55 | 1.082537 |
| C34 | C35 | 1.387943 |
| C34 | H56 | 1.082493 |
| C35 | H57 | 1.081187 |
Solvation input
| CPCM Dielectric | -0.03753460Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.13075885 | Eh |
| Nuclear Repulsion | 3990.74956336 | Eh |
| Electronic Energy | -6089.88032220 | Eh |
| One Electron Energy | -10815.08343220 | Eh |
| Two Electron Energy | 4725.20310999 | Eh |
| Potential Energy | -4190.91780683 | Eh |
| Kinetic Energy | 2091.78704798 | Eh |
| Virial Ratio | 2.00351074 | |
| Dispersion correction | -0.037453334 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.80855 | -32.45587 | 1.35269 |
| y | -14.37708 | 14.54294 | 0.16587 |
| z | 1.61920 | -2.05035 | -0.43115 |
| μ [Debye] | 3.63322 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13075885 | Eh |
| Final Single Point Energy | -2099.16821218 | |
| CPCM Dielectric | -0.0375346 | Eh |
| Nuclear Repulsion | 3990.74956336 | Eh |
| Dispersion correction | -0.037453334 | Eh |
Report data
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