GENERAL INFO
| Title: | Fluvalinate-tau_CONF118_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419043 |
| 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 | 1.734829 |
| F2 | C25 | 1.341103 |
| F3 | C25 | 1.336874 |
| F4 | C25 | 1.343962 |
| O5 | C16 | 1.415491 |
| O5 | C14 | 1.336999 |
| O6 | C14 | 1.200105 |
| O7 | C26 | 1.363050 |
| O7 | C30 | 1.370496 |
| N8 | H44 | 1.009319 |
| N8 | C11 | 1.442994 |
| N8 | C15 | 1.369498 |
| N9 | C27 | 1.148740 |
| C10 | C12 | 1.523018 |
| C10 | H36 | 1.094744 |
| C10 | C11 | 1.545520 |
| C10 | C13 | 1.526566 |
| C11 | H37 | 1.093210 |
| C11 | C14 | 1.524815 |
| C12 | H39 | 1.090944 |
| C12 | H40 | 1.091081 |
| C12 | H38 | 1.091185 |
| C13 | H42 | 1.090628 |
| C13 | H41 | 1.091668 |
| C13 | H43 | 1.091675 |
| C15 | C17 | 1.405236 |
| C15 | C18 | 1.400564 |
| C16 | C19 | 1.510193 |
| C16 | H45 | 1.093894 |
| C16 | C27 | 1.468696 |
| C17 | C21 | 1.377937 |
| C18 | H46 | 1.081707 |
| C18 | C22 | 1.382121 |
| C19 | C24 | 1.387774 |
| C19 | C23 | 1.389345 |
| C20 | C21 | 1.390332 |
| C20 | C22 | 1.387555 |
| C20 | C25 | 1.491696 |
| C21 | H47 | 1.082556 |
| C22 | H48 | 1.081445 |
| C23 | H49 | 1.083011 |
| C23 | C26 | 1.388402 |
| C24 | H50 | 1.082635 |
| C24 | C28 | 1.387248 |
| C26 | C29 | 1.389035 |
| C28 | H51 | 1.081853 |
| C28 | C29 | 1.384768 |
| C29 | H52 | 1.082669 |
| C30 | C32 | 1.389828 |
| C30 | C31 | 1.386570 |
| C31 | H53 | 1.082742 |
| C31 | C33 | 1.387716 |
| C32 | C34 | 1.387121 |
| C32 | H54 | 1.083012 |
| C33 | C35 | 1.387622 |
| C33 | H55 | 1.082354 |
| C34 | C35 | 1.388554 |
| C34 | H56 | 1.082516 |
| C35 | H57 | 1.082021 |
Solvation input
| CPCM Dielectric | -0.03745764Eh |
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 | -2099.12952513 | Eh |
| Nuclear Repulsion | 4099.30415321 | Eh |
| Electronic Energy | -6198.43367833 | Eh |
| One Electron Energy | -11033.28878975 | Eh |
| Two Electron Energy | 4834.85511142 | Eh |
| Potential Energy | -4190.91834271 | Eh |
| Kinetic Energy | 2091.78881758 | Eh |
| Virial Ratio | 2.00350930 | |
| Dispersion correction | -0.038962233 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.05176 | -30.30075 | 1.75100 |
| y | -8.00224 | 7.72218 | -0.28006 |
| z | -42.23173 | 38.77450 | -3.45723 |
| μ [Debye] | 9.87608 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.12952513 | Eh |
| Final Single Point Energy | -2099.16848736 | |
| CPCM Dielectric | -0.03745764 | Eh |
| Nuclear Repulsion | 4099.30415321 | Eh |
| Dispersion correction | -0.038962233 | Eh |
Report data
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