GENERAL INFO
| Title: | Fluvalinate-tau_CONF166_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419036 |
| 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 | 1.735927 |
| F2 | C25 | 1.344657 |
| F3 | C25 | 1.337245 |
| F4 | C25 | 1.341152 |
| O5 | C14 | 1.339432 |
| O5 | C16 | 1.426392 |
| O6 | C14 | 1.198702 |
| O7 | C30 | 1.366588 |
| O7 | C26 | 1.365855 |
| N8 | C15 | 1.362667 |
| N8 | C11 | 1.434670 |
| N8 | H44 | 1.008344 |
| N9 | C27 | 1.147988 |
| C10 | C11 | 1.543689 |
| C10 | C13 | 1.524382 |
| C10 | C12 | 1.525311 |
| C10 | H36 | 1.093927 |
| C11 | C14 | 1.524064 |
| C11 | H37 | 1.093908 |
| C12 | H40 | 1.092696 |
| C12 | H38 | 1.090562 |
| C12 | H39 | 1.090787 |
| C13 | H41 | 1.091215 |
| C13 | H43 | 1.091356 |
| C13 | H42 | 1.090783 |
| C15 | C18 | 1.402825 |
| C15 | C17 | 1.405131 |
| C16 | C27 | 1.464386 |
| C16 | H45 | 1.094483 |
| C16 | C19 | 1.510005 |
| C17 | C21 | 1.380030 |
| C18 | H46 | 1.080868 |
| C18 | C22 | 1.378027 |
| C19 | C24 | 1.387081 |
| C19 | C23 | 1.392099 |
| C20 | C21 | 1.389268 |
| C20 | C25 | 1.490374 |
| C20 | C22 | 1.388940 |
| C21 | H47 | 1.081696 |
| C22 | H48 | 1.081978 |
| C23 | C26 | 1.385716 |
| C23 | H49 | 1.084746 |
| C24 | C28 | 1.388737 |
| C24 | H50 | 1.082465 |
| C26 | C29 | 1.388963 |
| C28 | H51 | 1.081983 |
| C28 | C29 | 1.384134 |
| C29 | H52 | 1.082632 |
| C30 | C31 | 1.390032 |
| C30 | C32 | 1.390604 |
| C31 | H53 | 1.082673 |
| C31 | C33 | 1.388975 |
| C32 | H54 | 1.082990 |
| C32 | C34 | 1.386577 |
| C33 | C35 | 1.387340 |
| C33 | H55 | 1.082547 |
| C34 | C35 | 1.388914 |
| C34 | H56 | 1.082331 |
| C35 | H57 | 1.081936 |
Solvation input
| CPCM Dielectric | -0.03590473Eh |
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 | -2099.13247225 | Eh |
| Nuclear Repulsion | 3988.22998611 | Eh |
| Electronic Energy | -6087.36245835 | Eh |
| One Electron Energy | -10809.70002983 | Eh |
| Two Electron Energy | 4722.33757147 | Eh |
| Potential Energy | -4190.91045416 | Eh |
| Kinetic Energy | 2091.77798191 | Eh |
| Virial Ratio | 2.00351590 | |
| Dispersion correction | -0.036184607 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.59457 | -30.24448 | 0.35009 |
| y | -17.02005 | 16.31143 | -0.70863 |
| z | 24.45788 | -22.46330 | 1.99458 |
| μ [Debye] | 5.45336 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13247225 | Eh |
| Final Single Point Energy | -2099.16865685 | |
| CPCM Dielectric | -0.03590473 | Eh |
| Nuclear Repulsion | 3988.22998611 | Eh |
| Dispersion correction | -0.036184607 | Eh |
Report data
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