GENERAL INFO
| Title: | Fluvalinate-tau_CONF150_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419037 |
| 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 | 1.735897 |
| F2 | C25 | 1.344196 |
| F3 | C25 | 1.340069 |
| F4 | C25 | 1.338073 |
| O5 | C14 | 1.336717 |
| O5 | C16 | 1.426568 |
| O6 | C14 | 1.200251 |
| O7 | C30 | 1.371039 |
| O7 | C26 | 1.359924 |
| N8 | H44 | 1.008921 |
| N8 | C15 | 1.360195 |
| N8 | C11 | 1.436368 |
| N9 | C27 | 1.148159 |
| C10 | C12 | 1.524014 |
| C10 | H36 | 1.096495 |
| C10 | C11 | 1.542636 |
| C10 | C13 | 1.524899 |
| C11 | H37 | 1.093983 |
| C11 | C14 | 1.522683 |
| C12 | H40 | 1.090816 |
| C12 | H38 | 1.092264 |
| C12 | H39 | 1.089605 |
| C13 | H43 | 1.092290 |
| C13 | H42 | 1.091459 |
| C13 | H41 | 1.090804 |
| C15 | C18 | 1.403614 |
| C15 | C17 | 1.406892 |
| C16 | H45 | 1.094707 |
| C16 | C19 | 1.507042 |
| C16 | C27 | 1.466231 |
| C17 | C21 | 1.378089 |
| C18 | C22 | 1.381189 |
| C18 | H46 | 1.081270 |
| C19 | C24 | 1.385175 |
| C19 | C23 | 1.392370 |
| C20 | C22 | 1.389915 |
| C20 | C25 | 1.492052 |
| C20 | C21 | 1.389662 |
| C21 | H47 | 1.081889 |
| C22 | H48 | 1.082869 |
| C23 | H49 | 1.083615 |
| C23 | C26 | 1.385734 |
| C24 | C28 | 1.390207 |
| C24 | H50 | 1.082451 |
| C26 | C29 | 1.391932 |
| C28 | C29 | 1.382378 |
| C28 | H51 | 1.081977 |
| C29 | H52 | 1.082845 |
| C30 | C31 | 1.386832 |
| C30 | C32 | 1.389497 |
| C31 | C33 | 1.388427 |
| C31 | H53 | 1.082732 |
| C32 | H54 | 1.082796 |
| C32 | C34 | 1.387452 |
| C33 | H55 | 1.082185 |
| C33 | C35 | 1.387651 |
| C34 | H56 | 1.082282 |
| C34 | C35 | 1.388663 |
| C35 | H57 | 1.081778 |
Solvation input
| CPCM Dielectric | -0.03556815Eh |
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 | -2099.13415565 | Eh |
| Nuclear Repulsion | 3918.75842798 | Eh |
| Electronic Energy | -6017.89258363 | Eh |
| One Electron Energy | -10670.84952860 | Eh |
| Two Electron Energy | 4652.95694497 | Eh |
| Potential Energy | -4190.90459296 | Eh |
| Kinetic Energy | 2091.77043731 | Eh |
| Virial Ratio | 2.00352033 | |
| Dispersion correction | -0.034050965 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.91220 | -32.73760 | 0.17460 |
| y | -22.91100 | 22.29503 | -0.61597 |
| z | 12.68646 | -11.15801 | 1.52846 |
| μ [Debye] | 4.21209 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13415565 | Eh |
| Final Single Point Energy | -2099.16820661 | |
| CPCM Dielectric | -0.03556815 | Eh |
| Nuclear Repulsion | 3918.75842798 | Eh |
| Dispersion correction | -0.034050965 | Eh |
Report data
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