GENERAL INFO
| Title: | Fluvalinate-tau_CONF53_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460127 |
| 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 | 1.732739 |
| F2 | C25 | 1.341905 |
| F3 | C25 | 1.339590 |
| F4 | C25 | 1.337051 |
| O5 | C16 | 1.431657 |
| O5 | C14 | 1.339325 |
| O6 | C14 | 1.196651 |
| O7 | C30 | 1.373093 |
| O7 | C26 | 1.357140 |
| N8 | H44 | 1.008771 |
| N8 | C15 | 1.371209 |
| N8 | C11 | 1.440098 |
| N9 | C27 | 1.148235 |
| C10 | C13 | 1.526079 |
| C10 | C12 | 1.525008 |
| C10 | H36 | 1.096674 |
| C10 | C11 | 1.537418 |
| C11 | H37 | 1.094401 |
| C11 | C14 | 1.526950 |
| C12 | H39 | 1.090130 |
| C12 | H40 | 1.091762 |
| C12 | H38 | 1.088744 |
| C13 | H41 | 1.089539 |
| C13 | H43 | 1.091437 |
| C13 | H42 | 1.090050 |
| C15 | C18 | 1.399138 |
| C15 | C17 | 1.403593 |
| C16 | H45 | 1.093820 |
| C16 | C19 | 1.508678 |
| C16 | C27 | 1.462507 |
| C17 | C21 | 1.378559 |
| C18 | C22 | 1.379922 |
| C18 | H46 | 1.080178 |
| C19 | C23 | 1.386554 |
| C19 | C24 | 1.390225 |
| C20 | C22 | 1.386512 |
| C20 | C25 | 1.492523 |
| C20 | C21 | 1.388610 |
| C21 | H47 | 1.081227 |
| C22 | H48 | 1.080318 |
| C23 | H49 | 1.083779 |
| C23 | C26 | 1.390659 |
| C24 | H50 | 1.081171 |
| C24 | C28 | 1.383622 |
| C26 | C29 | 1.390721 |
| C28 | H51 | 1.081267 |
| C28 | C29 | 1.386389 |
| C29 | H52 | 1.081373 |
| C30 | C32 | 1.385765 |
| C30 | C31 | 1.385613 |
| C31 | C33 | 1.386433 |
| C31 | H53 | 1.081841 |
| C32 | H54 | 1.082183 |
| C32 | C34 | 1.387048 |
| C33 | C35 | 1.387092 |
| C33 | H55 | 1.081559 |
| C34 | H56 | 1.081834 |
| C34 | C35 | 1.387301 |
| C35 | H57 | 1.081525 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10489548 | Eh |
| Nuclear Repulsion | 4004.21423906 | Eh |
| Electronic Energy | -6103.31913454 | Eh |
| One Electron Energy | -10842.43530158 | Eh |
| Two Electron Energy | 4739.11616705 | Eh |
| Potential Energy | -4190.97690493 | Eh |
| Kinetic Energy | 2091.87200945 | Eh |
| Virial Ratio | 2.00345761 | |
| Dispersion correction | -0.037021751 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.79977 | -26.81368 | -0.01391 |
| y | -11.47635 | 12.18562 | 0.70927 |
| z | 16.04577 | -16.09568 | -0.04990 |
| μ [Debye] | 1.80763 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10489548 | Eh |
| Final Single Point Energy | -2099.14191723 | |
| Nuclear Repulsion | 4004.21423906 | Eh |
| Dispersion correction | -0.037021751 | Eh |
Report data
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