GENERAL INFO
| Title: | Flumethrin_CONF18_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460033 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C28H22Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.735077 |
| Cl2 | C26 | 1.724425 |
| F3 | C29 | 1.331502 |
| O4 | C16 | 1.413771 |
| O4 | C14 | 1.346955 |
| O5 | C14 | 1.198523 |
| O6 | C27 | 1.350918 |
| O6 | C30 | 1.374699 |
| N7 | C21 | 1.148822 |
| C8 | C10 | 1.511918 |
| C8 | C12 | 1.508975 |
| C8 | C11 | 1.511353 |
| C8 | C9 | 1.491368 |
| C9 | H36 | 1.087689 |
| C9 | C13 | 1.478331 |
| C9 | C10 | 1.518795 |
| C10 | C14 | 1.474718 |
| C10 | H37 | 1.083877 |
| C11 | H39 | 1.091567 |
| C11 | H38 | 1.090721 |
| C11 | H40 | 1.090609 |
| C12 | H43 | 1.090999 |
| C12 | H41 | 1.091277 |
| C12 | H42 | 1.086450 |
| C13 | C15 | 1.333082 |
| C13 | H44 | 1.084869 |
| C15 | C17 | 1.469423 |
| C16 | H45 | 1.094923 |
| C16 | C21 | 1.470881 |
| C16 | C18 | 1.507888 |
| C17 | C19 | 1.393317 |
| C17 | C20 | 1.393730 |
| C18 | C25 | 1.381474 |
| C18 | C24 | 1.392466 |
| C19 | H46 | 1.081433 |
| C19 | C22 | 1.383636 |
| C20 | H47 | 1.082103 |
| C20 | C23 | 1.384162 |
| C22 | H49 | 1.081153 |
| C22 | C26 | 1.386659 |
| C23 | H50 | 1.081104 |
| C23 | C26 | 1.385801 |
| C24 | C27 | 1.382670 |
| C24 | H48 | 1.082644 |
| C25 | H51 | 1.082135 |
| C25 | C28 | 1.390186 |
| C27 | C29 | 1.396757 |
| C28 | C29 | 1.374547 |
| C28 | H52 | 1.081503 |
| C30 | C32 | 1.384607 |
| C30 | C31 | 1.386713 |
| C31 | C33 | 1.386386 |
| C31 | H53 | 1.082355 |
| C32 | H54 | 1.081940 |
| C32 | C34 | 1.387576 |
| C33 | C35 | 1.387208 |
| C33 | H55 | 1.081901 |
| C34 | H56 | 1.081680 |
| C34 | C35 | 1.385936 |
| C35 | H57 | 1.081455 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.97897876 | Eh |
| Nuclear Repulsion | 4018.81287994 | Eh |
| Electronic Energy | -6399.79185870 | Eh |
| One Electron Energy | -11257.03968587 | Eh |
| Two Electron Energy | 4857.24782718 | Eh |
| Potential Energy | -4754.55946244 | Eh |
| Kinetic Energy | 2373.58048368 | Eh |
| Virial Ratio | 2.00311702 | |
| Dispersion correction | -0.037067769 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.19533 | 4.82391 | 0.62858 |
| y | 28.28015 | -27.37060 | 0.90954 |
| z | -13.13658 | 11.47725 | -1.65933 |
| μ [Debye] | 5.06818 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.97897876 | Eh |
| Final Single Point Energy | -2381.01604652 | |
| Nuclear Repulsion | 4018.81287994 | Eh |
| Dispersion correction | -0.037067769 | Eh |
Report data
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