GENERAL INFO
| Title: | Fluvalinate-tau_CONF100_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460106 |
| 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 | 1.735215 |
| F2 | C25 | 1.341352 |
| F3 | C25 | 1.338300 |
| F4 | C25 | 1.337132 |
| O5 | C14 | 1.338982 |
| O5 | C16 | 1.421641 |
| O6 | C14 | 1.197433 |
| O7 | C26 | 1.363372 |
| O7 | C30 | 1.362244 |
| N8 | C15 | 1.364709 |
| N8 | C11 | 1.433698 |
| N8 | H44 | 1.006145 |
| N9 | C27 | 1.148650 |
| C10 | C13 | 1.527273 |
| C10 | H36 | 1.095170 |
| C10 | C12 | 1.523452 |
| C10 | C11 | 1.545749 |
| C11 | H37 | 1.096583 |
| C11 | C14 | 1.526636 |
| C12 | H39 | 1.090132 |
| C12 | H38 | 1.090107 |
| C12 | H40 | 1.088687 |
| C13 | H41 | 1.089743 |
| C13 | H43 | 1.091568 |
| C13 | H42 | 1.091240 |
| C15 | C18 | 1.399803 |
| C15 | C17 | 1.403786 |
| C16 | C19 | 1.506279 |
| C16 | C27 | 1.470347 |
| C16 | H45 | 1.094459 |
| C17 | C21 | 1.379263 |
| C18 | H46 | 1.081974 |
| C18 | C22 | 1.380464 |
| C19 | C24 | 1.386823 |
| C19 | C23 | 1.390604 |
| C20 | C21 | 1.389635 |
| C20 | C22 | 1.389059 |
| C20 | C25 | 1.494607 |
| C21 | H47 | 1.082187 |
| C22 | H48 | 1.081491 |
| C23 | C26 | 1.384768 |
| C23 | H49 | 1.084522 |
| C24 | C28 | 1.387214 |
| C24 | H50 | 1.082796 |
| C26 | C29 | 1.388769 |
| C28 | H51 | 1.081426 |
| C28 | C29 | 1.384139 |
| C29 | H52 | 1.082006 |
| C30 | C31 | 1.390586 |
| C30 | C32 | 1.388321 |
| C31 | H53 | 1.081350 |
| C31 | C33 | 1.383354 |
| C32 | H54 | 1.081837 |
| C32 | C34 | 1.388520 |
| C33 | C35 | 1.389629 |
| C33 | H55 | 1.081943 |
| C34 | H56 | 1.081557 |
| C34 | C35 | 1.384541 |
| C35 | H57 | 1.081352 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10063606 | Eh |
| Nuclear Repulsion | 4176.39507202 | Eh |
| Electronic Energy | -6275.49570808 | Eh |
| One Electron Energy | -11187.33265347 | Eh |
| Two Electron Energy | 4911.83694539 | Eh |
| Potential Energy | -4190.96168327 | Eh |
| Kinetic Energy | 2091.86104722 | Eh |
| Virial Ratio | 2.00346084 | |
| Dispersion correction | -0.040927255 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.10434 | -33.91767 | 1.18667 |
| y | -1.41694 | 1.32525 | -0.09170 |
| z | -23.34680 | 20.95099 | -2.39580 |
| μ [Debye] | 6.79970 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10063606 | Eh |
| Final Single Point Energy | -2099.14156331 | |
| Nuclear Repulsion | 4176.39507202 | Eh |
| Dispersion correction | -0.040927255 | Eh |
Report data
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