GENERAL INFO
| Title: | Fluvalinate-tau_CONF182_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412216 |
| 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 | 1.735958 |
| F2 | C25 | 1.336014 |
| F3 | C25 | 1.342445 |
| F4 | C25 | 1.344361 |
| O5 | C14 | 1.331228 |
| O5 | C16 | 1.422046 |
| O6 | C14 | 1.201638 |
| O7 | C26 | 1.360952 |
| O7 | C30 | 1.370362 |
| N8 | C15 | 1.364943 |
| N8 | H44 | 1.008706 |
| N8 | C11 | 1.437040 |
| N9 | C27 | 1.148696 |
| C10 | C13 | 1.523252 |
| C10 | C12 | 1.525669 |
| C10 | H36 | 1.092938 |
| C10 | C11 | 1.541806 |
| C11 | C14 | 1.526434 |
| C11 | H37 | 1.094815 |
| C12 | H40 | 1.091805 |
| C12 | H38 | 1.090593 |
| C12 | H39 | 1.092486 |
| C13 | H43 | 1.090769 |
| C13 | H42 | 1.090948 |
| C13 | H41 | 1.091302 |
| C15 | C17 | 1.407043 |
| C15 | C18 | 1.401006 |
| C16 | C27 | 1.469220 |
| C16 | H45 | 1.094175 |
| C16 | C19 | 1.507788 |
| C17 | C21 | 1.376559 |
| C18 | H46 | 1.081708 |
| C18 | C22 | 1.382163 |
| C19 | C24 | 1.391407 |
| C19 | C23 | 1.384515 |
| C20 | C21 | 1.390885 |
| C20 | C25 | 1.490139 |
| C20 | C22 | 1.387754 |
| C21 | H47 | 1.082887 |
| C22 | H48 | 1.081471 |
| C23 | C26 | 1.391142 |
| C23 | H49 | 1.083600 |
| C24 | C28 | 1.383767 |
| C24 | H50 | 1.083419 |
| C26 | C29 | 1.388352 |
| C28 | H51 | 1.081919 |
| C28 | C29 | 1.388615 |
| C29 | H52 | 1.082238 |
| C30 | C31 | 1.386819 |
| C30 | C32 | 1.389366 |
| C31 | C33 | 1.387934 |
| C31 | H53 | 1.082858 |
| C32 | H54 | 1.083079 |
| C32 | C34 | 1.387038 |
| C33 | C35 | 1.387569 |
| C33 | H55 | 1.082375 |
| C34 | H56 | 1.082346 |
| C34 | C35 | 1.388941 |
| C35 | H57 | 1.082062 |
Solvation input
| CPCM Dielectric | -0.03830934Eh |
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 | -2099.13231942 | Eh |
| Nuclear Repulsion | 3899.96030717 | Eh |
| Electronic Energy | -5999.09262658 | Eh |
| One Electron Energy | -10633.88581474 | Eh |
| Two Electron Energy | 4634.79318815 | Eh |
| Potential Energy | -4190.92432179 | Eh |
| Kinetic Energy | 2091.79200237 | Eh |
| Virial Ratio | 2.00350910 | |
| Dispersion correction | -0.034510996 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.02120 | -23.78397 | 0.23723 |
| y | -13.18701 | 13.74342 | 0.55642 |
| z | -28.33449 | 25.86920 | -2.46529 |
| μ [Debye] | 6.45213 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13231942 | Eh |
| Final Single Point Energy | -2099.16683041 | |
| CPCM Dielectric | -0.03830934 | Eh |
| Nuclear Repulsion | 3899.96030717 | Eh |
| Dispersion correction | -0.034510996 | Eh |
Report data
This HTML file
