GENERAL INFO
| Title: | Fluvalinate-tau_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412189 |
| 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 | 1.736040 |
| F2 | C25 | 1.336926 |
| F3 | C25 | 1.343359 |
| F4 | C25 | 1.343466 |
| O5 | C16 | 1.424895 |
| O5 | C14 | 1.335013 |
| O6 | C14 | 1.200699 |
| O7 | C30 | 1.373227 |
| O7 | C26 | 1.359661 |
| N8 | C11 | 1.439311 |
| N8 | H44 | 1.009180 |
| N8 | C15 | 1.362903 |
| N9 | C27 | 1.149103 |
| C10 | C11 | 1.540334 |
| C10 | C12 | 1.524328 |
| C10 | H36 | 1.096064 |
| C10 | C13 | 1.524444 |
| C11 | H37 | 1.094394 |
| C11 | C14 | 1.522759 |
| C12 | H38 | 1.090743 |
| C12 | H39 | 1.092261 |
| C12 | H40 | 1.089923 |
| C13 | H41 | 1.091093 |
| C13 | H43 | 1.090410 |
| C13 | H42 | 1.091986 |
| C15 | C17 | 1.408313 |
| C15 | C18 | 1.401451 |
| C16 | H45 | 1.092430 |
| C16 | C19 | 1.510377 |
| C16 | C27 | 1.466718 |
| C17 | C21 | 1.376526 |
| C18 | C22 | 1.382280 |
| C18 | H46 | 1.080545 |
| C19 | C24 | 1.389848 |
| C19 | C23 | 1.389744 |
| C20 | C25 | 1.489897 |
| C20 | C22 | 1.386227 |
| C20 | C21 | 1.391485 |
| C21 | H47 | 1.082962 |
| C22 | H48 | 1.081231 |
| C23 | C26 | 1.389963 |
| C23 | H49 | 1.082057 |
| C24 | H50 | 1.082960 |
| C24 | C28 | 1.386457 |
| C26 | C29 | 1.390271 |
| C28 | C29 | 1.384041 |
| C28 | H51 | 1.081775 |
| C29 | H52 | 1.082827 |
| C30 | C31 | 1.388470 |
| C30 | C32 | 1.385725 |
| C31 | C33 | 1.387100 |
| C31 | H53 | 1.083248 |
| C32 | C34 | 1.388438 |
| C32 | H54 | 1.082956 |
| C33 | C35 | 1.389145 |
| C33 | H55 | 1.082303 |
| C34 | C35 | 1.387598 |
| C34 | H56 | 1.082368 |
| C35 | H57 | 1.082062 |
Solvation input
| CPCM Dielectric | -0.03724543Eh |
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 | -2099.13115836 | Eh |
| Nuclear Repulsion | 4054.95049826 | Eh |
| Electronic Energy | -6154.08165662 | Eh |
| One Electron Energy | -10944.75742827 | Eh |
| Two Electron Energy | 4790.67577165 | Eh |
| Potential Energy | -4190.92161335 | Eh |
| Kinetic Energy | 2091.79045499 | Eh |
| Virial Ratio | 2.00350929 | |
| Dispersion correction | -0.037768335 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.26298 | -32.73470 | 1.52828 |
| y | -22.55867 | 23.65693 | 1.09825 |
| z | 18.95355 | -19.31148 | -0.35792 |
| μ [Debye] | 4.86931 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13115836 | Eh |
| Final Single Point Energy | -2099.1689267 | |
| CPCM Dielectric | -0.03724543 | Eh |
| Nuclear Repulsion | 4054.95049826 | Eh |
| Dispersion correction | -0.037768335 | Eh |
Report data
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