GENERAL INFO
| Title: | Flumethrin_CONF31_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460039 |
| 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 | 1.736102 |
| Cl2 | C26 | 1.724535 |
| F3 | C29 | 1.331881 |
| O4 | C14 | 1.348316 |
| O4 | C16 | 1.413353 |
| O5 | C14 | 1.198623 |
| O6 | C30 | 1.374660 |
| O6 | C27 | 1.350712 |
| N7 | C21 | 1.148857 |
| C8 | C10 | 1.512231 |
| C8 | C12 | 1.509307 |
| C8 | C11 | 1.511358 |
| C8 | C9 | 1.490166 |
| C9 | H36 | 1.087524 |
| C9 | C13 | 1.478066 |
| C9 | C10 | 1.521502 |
| C10 | C14 | 1.474129 |
| C10 | H37 | 1.083832 |
| C11 | H38 | 1.091696 |
| C11 | H40 | 1.090707 |
| C11 | H39 | 1.090574 |
| C12 | H43 | 1.090943 |
| C12 | H41 | 1.091291 |
| C12 | H42 | 1.086375 |
| C13 | H44 | 1.084870 |
| C13 | C15 | 1.332926 |
| C15 | C17 | 1.469091 |
| C16 | C18 | 1.508281 |
| C16 | H45 | 1.094952 |
| C16 | C21 | 1.471519 |
| C17 | C19 | 1.393523 |
| C17 | C20 | 1.393534 |
| C18 | C24 | 1.392604 |
| C18 | C25 | 1.381510 |
| C19 | H46 | 1.081659 |
| C19 | C22 | 1.383595 |
| C20 | H47 | 1.082068 |
| C20 | C23 | 1.384442 |
| C22 | C26 | 1.387180 |
| C22 | H49 | 1.081213 |
| C23 | H50 | 1.081130 |
| C23 | C26 | 1.385734 |
| C24 | H48 | 1.082333 |
| C24 | C27 | 1.383305 |
| C25 | H51 | 1.082166 |
| C25 | C28 | 1.390156 |
| C27 | C29 | 1.396925 |
| C28 | C29 | 1.374331 |
| C28 | H52 | 1.081458 |
| C30 | C31 | 1.384828 |
| C30 | C32 | 1.386361 |
| C31 | C33 | 1.387726 |
| C31 | H53 | 1.082170 |
| C32 | C34 | 1.386279 |
| C32 | H54 | 1.082459 |
| C33 | H55 | 1.081986 |
| C33 | C35 | 1.386319 |
| C34 | H56 | 1.081545 |
| C34 | C35 | 1.387250 |
| C35 | H57 | 1.081465 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.97926581 | Eh |
| Nuclear Repulsion | 4014.07767987 | Eh |
| Electronic Energy | -6395.05694568 | Eh |
| One Electron Energy | -11247.62469309 | Eh |
| Two Electron Energy | 4852.56774741 | Eh |
| Potential Energy | -4754.55198699 | Eh |
| Kinetic Energy | 2373.57272118 | Eh |
| Virial Ratio | 2.00312042 | |
| Dispersion correction | -0.036832634 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.82763 | 4.49068 | 0.66305 |
| y | 27.86810 | -26.99727 | 0.87083 |
| z | -14.48934 | 12.81592 | -1.67342 |
| μ [Debye] | 5.08253 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.97926581 | Eh |
| Final Single Point Energy | -2381.01609845 | |
| Nuclear Repulsion | 4014.07767987 | Eh |
| Dispersion correction | -0.036832634 | Eh |
Report data
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