GENERAL INFO
| Title: | Fluvalinate-tau_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419044 |
| 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 | 1.736199 |
| F2 | C25 | 1.337869 |
| F3 | C25 | 1.340862 |
| F4 | C25 | 1.344367 |
| O5 | C14 | 1.336433 |
| O5 | C16 | 1.422125 |
| O6 | C14 | 1.200308 |
| O7 | C30 | 1.367857 |
| O7 | C26 | 1.362130 |
| N8 | C11 | 1.441694 |
| N8 | C15 | 1.364965 |
| N8 | H44 | 1.009616 |
| N9 | C27 | 1.148573 |
| C10 | H36 | 1.095964 |
| C10 | C12 | 1.523902 |
| C10 | C11 | 1.538982 |
| C10 | C13 | 1.524341 |
| C11 | H37 | 1.093747 |
| C11 | C14 | 1.522229 |
| C12 | H40 | 1.090702 |
| C12 | H39 | 1.089896 |
| C12 | H38 | 1.092256 |
| C13 | H43 | 1.091312 |
| C13 | H41 | 1.092003 |
| C13 | H42 | 1.090301 |
| C15 | C18 | 1.403021 |
| C15 | C17 | 1.405257 |
| C16 | C27 | 1.466852 |
| C16 | H45 | 1.092670 |
| C16 | C19 | 1.511475 |
| C17 | C21 | 1.378756 |
| C18 | H46 | 1.080436 |
| C18 | C22 | 1.379240 |
| C19 | C24 | 1.386995 |
| C19 | C23 | 1.392094 |
| C20 | C22 | 1.389079 |
| C20 | C25 | 1.489716 |
| C20 | C21 | 1.387863 |
| C21 | H47 | 1.081100 |
| C22 | H48 | 1.082247 |
| C23 | H49 | 1.083510 |
| C23 | C26 | 1.386684 |
| C24 | C28 | 1.388375 |
| C24 | H50 | 1.082010 |
| C26 | C29 | 1.389794 |
| C28 | H51 | 1.081847 |
| C28 | C29 | 1.383982 |
| C29 | H52 | 1.082477 |
| C30 | C32 | 1.388552 |
| C30 | C31 | 1.390186 |
| C31 | C33 | 1.387871 |
| C31 | H53 | 1.082370 |
| C32 | H54 | 1.081938 |
| C32 | C34 | 1.386859 |
| C33 | H55 | 1.082384 |
| C33 | C35 | 1.387938 |
| C34 | C35 | 1.387566 |
| C34 | H56 | 1.082314 |
| C35 | H57 | 1.081929 |
Solvation input
| CPCM Dielectric | -0.03800190Eh |
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 | -2099.13109972 | Eh |
| Nuclear Repulsion | 4154.03321873 | Eh |
| Electronic Energy | -6253.16431845 | Eh |
| One Electron Energy | -11142.46527948 | Eh |
| Two Electron Energy | 4889.30096103 | Eh |
| Potential Energy | -4190.93929037 | Eh |
| Kinetic Energy | 2091.80819065 | Eh |
| Virial Ratio | 2.00350076 | |
| Dispersion correction | -0.040138962 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.85716 | -33.67288 | 0.18428 |
| y | -1.56068 | 2.42492 | 0.86423 |
| z | -16.26454 | 14.32920 | -1.93534 |
| μ [Debye] | 5.40776 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13109972 | Eh |
| Final Single Point Energy | -2099.17123868 | |
| CPCM Dielectric | -0.0380019 | Eh |
| Nuclear Repulsion | 4154.03321873 | Eh |
| Dispersion correction | -0.040138962 | Eh |
Report data
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