GENERAL INFO
| Title: | Fluvalinate-tau_CONF92_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460184 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.737713 |
| F2 | C25 | 1.338686 |
| F3 | C25 | 1.347087 |
| F4 | C25 | 1.339097 |
| O5 | C14 | 1.339293 |
| O5 | C16 | 1.416327 |
| O6 | C14 | 1.198784 |
| O7 | C26 | 1.367205 |
| O7 | C30 | 1.370872 |
| N8 | C11 | 1.433905 |
| N8 | H44 | 1.007150 |
| N8 | C15 | 1.355673 |
| N9 | C27 | 1.148070 |
| C10 | C11 | 1.548326 |
| C10 | H36 | 1.093549 |
| C10 | C13 | 1.522872 |
| C10 | C12 | 1.524057 |
| C11 | H37 | 1.090543 |
| C11 | C14 | 1.517050 |
| C12 | H39 | 1.090476 |
| C12 | H38 | 1.091764 |
| C12 | H40 | 1.092447 |
| C13 | H42 | 1.091210 |
| C13 | H41 | 1.091115 |
| C13 | H43 | 1.090539 |
| C15 | C17 | 1.409734 |
| C15 | C18 | 1.404175 |
| C16 | C27 | 1.465059 |
| C16 | C19 | 1.515795 |
| C16 | H45 | 1.096007 |
| C17 | C21 | 1.377540 |
| C18 | H46 | 1.080094 |
| C18 | C22 | 1.378663 |
| C19 | C24 | 1.390440 |
| C19 | C23 | 1.384301 |
| C20 | C25 | 1.487031 |
| C20 | C22 | 1.388893 |
| C20 | C21 | 1.389280 |
| C21 | H47 | 1.082332 |
| C22 | H48 | 1.081933 |
| C23 | H49 | 1.083099 |
| C23 | C26 | 1.389000 |
| C24 | H50 | 1.083369 |
| C24 | C28 | 1.385168 |
| C26 | C29 | 1.384946 |
| C28 | C29 | 1.388476 |
| C28 | H51 | 1.082112 |
| C29 | H52 | 1.082653 |
| C30 | C31 | 1.388342 |
| C30 | C32 | 1.390703 |
| C31 | C33 | 1.387585 |
| C31 | H53 | 1.083087 |
| C32 | H54 | 1.082826 |
| C32 | C34 | 1.387647 |
| C33 | H55 | 1.082680 |
| C33 | C35 | 1.388152 |
| C34 | H56 | 1.082578 |
| C34 | C35 | 1.387597 |
| C35 | H57 | 1.080977 |
Solvation input
| CPCM Dielectric | -0.03791366Eh |
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 | -2099.13070221 | Eh |
| Nuclear Repulsion | 3995.88537523 | Eh |
| Electronic Energy | -6095.01607743 | Eh |
| One Electron Energy | -10825.45247760 | Eh |
| Two Electron Energy | 4730.43640016 | Eh |
| Potential Energy | -4190.92267540 | Eh |
| Kinetic Energy | 2091.79197319 | Eh |
| Virial Ratio | 2.00350835 | |
| Dispersion correction | -0.037502006 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.25391 | -32.83457 | 1.41934 |
| y | -13.20087 | 13.41339 | 0.21252 |
| z | 1.05253 | -1.58109 | -0.52856 |
| μ [Debye] | 3.88744 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13070221 | Eh |
| Final Single Point Energy | -2099.16820421 | |
| CPCM Dielectric | -0.03791366 | Eh |
| Nuclear Repulsion | 3995.88537523 | Eh |
| Dispersion correction | -0.037502006 | Eh |
Report data
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