GENERAL INFO
| Title: | Fluvalinate-tau_CONF94_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460185 |
| 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 | 1.735863 |
| F2 | C25 | 1.343698 |
| F3 | C25 | 1.342501 |
| F4 | C25 | 1.336408 |
| O5 | C14 | 1.333788 |
| O5 | C16 | 1.425222 |
| O6 | C14 | 1.201019 |
| O7 | C30 | 1.369777 |
| O7 | C26 | 1.362243 |
| N8 | C11 | 1.435966 |
| N8 | H44 | 1.008452 |
| N8 | C15 | 1.363449 |
| N9 | C27 | 1.148816 |
| C10 | C11 | 1.542461 |
| C10 | C12 | 1.525159 |
| C10 | C13 | 1.524355 |
| C10 | H36 | 1.093676 |
| C11 | C14 | 1.523494 |
| C11 | H37 | 1.093721 |
| C12 | H40 | 1.090596 |
| C12 | H38 | 1.092351 |
| C12 | H39 | 1.090083 |
| C13 | H41 | 1.090629 |
| C13 | H42 | 1.091093 |
| C13 | H43 | 1.091017 |
| C15 | C17 | 1.407287 |
| C15 | C18 | 1.402241 |
| C16 | C27 | 1.465913 |
| C16 | H45 | 1.092208 |
| C16 | C19 | 1.508789 |
| C17 | C21 | 1.376724 |
| C18 | H46 | 1.081167 |
| C18 | C22 | 1.381610 |
| C19 | C24 | 1.391037 |
| C19 | C23 | 1.387916 |
| C20 | C25 | 1.489216 |
| C20 | C22 | 1.386349 |
| C20 | C21 | 1.390857 |
| C21 | H47 | 1.082747 |
| C22 | H48 | 1.081367 |
| C23 | C26 | 1.389844 |
| C23 | H49 | 1.082557 |
| C24 | H50 | 1.082922 |
| C24 | C28 | 1.385131 |
| C26 | C29 | 1.387717 |
| C28 | H51 | 1.081441 |
| C28 | C29 | 1.385754 |
| C29 | H52 | 1.082672 |
| C30 | C31 | 1.389878 |
| C30 | C32 | 1.386916 |
| C31 | C33 | 1.387004 |
| C31 | H53 | 1.083215 |
| C32 | H54 | 1.082822 |
| C32 | C34 | 1.387552 |
| C33 | H55 | 1.082301 |
| C33 | C35 | 1.388674 |
| C34 | C35 | 1.387689 |
| C34 | H56 | 1.082321 |
| C35 | H57 | 1.081965 |
Solvation input
| CPCM Dielectric | -0.03859385Eh |
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 | -2099.12968239 | Eh |
| Nuclear Repulsion | 4082.98051465 | Eh |
| Electronic Energy | -6182.11019704 | Eh |
| One Electron Energy | -10999.92499755 | Eh |
| Two Electron Energy | 4817.81480051 | Eh |
| Potential Energy | -4190.94314356 | Eh |
| Kinetic Energy | 2091.81346117 | Eh |
| Virial Ratio | 2.00349755 | |
| Dispersion correction | -0.039009167 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.31397 | -30.25906 | 1.05491 |
| y | -17.85939 | 19.42378 | 1.56439 |
| z | 24.59750 | -24.28457 | 0.31294 |
| μ [Debye] | 4.86148 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.12968239 | Eh |
| Final Single Point Energy | -2099.16869156 | |
| CPCM Dielectric | -0.03859385 | Eh |
| Nuclear Repulsion | 4082.98051465 | Eh |
| Dispersion correction | -0.039009167 | Eh |
Report data
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