GENERAL INFO
| Title: | Flumethrin_CONF60_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460048 |
| 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 | 1.738043 |
| Cl2 | C26 | 1.725624 |
| F3 | C29 | 1.329855 |
| O4 | C14 | 1.346333 |
| O4 | C16 | 1.425732 |
| O5 | C14 | 1.200688 |
| O6 | C30 | 1.369396 |
| O6 | C27 | 1.356171 |
| N7 | C21 | 1.148347 |
| C8 | C9 | 1.501767 |
| C8 | C12 | 1.509112 |
| C8 | C11 | 1.510123 |
| C8 | C10 | 1.519293 |
| C9 | C13 | 1.469508 |
| C9 | H36 | 1.084455 |
| C9 | C10 | 1.512186 |
| C10 | C14 | 1.475034 |
| C10 | H37 | 1.084585 |
| C11 | H39 | 1.089188 |
| C11 | H40 | 1.090951 |
| C11 | H38 | 1.090836 |
| C12 | H42 | 1.086569 |
| C12 | H43 | 1.091616 |
| C12 | H41 | 1.090880 |
| C13 | H44 | 1.084579 |
| C13 | C15 | 1.333532 |
| C15 | C17 | 1.470405 |
| C16 | C18 | 1.508079 |
| C16 | H45 | 1.094082 |
| C16 | C21 | 1.463834 |
| C17 | C20 | 1.394182 |
| C17 | C19 | 1.394714 |
| C18 | C25 | 1.388377 |
| C18 | C24 | 1.390834 |
| C19 | C22 | 1.384084 |
| C19 | H46 | 1.082282 |
| C20 | H47 | 1.081619 |
| C20 | C23 | 1.383390 |
| C22 | C26 | 1.385696 |
| C22 | H49 | 1.081328 |
| C23 | H50 | 1.081171 |
| C23 | C26 | 1.386257 |
| C24 | C27 | 1.384501 |
| C24 | H48 | 1.082447 |
| C25 | H51 | 1.082303 |
| C25 | C28 | 1.385052 |
| C27 | C29 | 1.391213 |
| C28 | H52 | 1.081498 |
| C28 | C29 | 1.379000 |
| C30 | C32 | 1.386844 |
| C30 | C31 | 1.387898 |
| C31 | C33 | 1.384257 |
| C31 | H53 | 1.081932 |
| C32 | H54 | 1.082421 |
| C32 | C34 | 1.387728 |
| C33 | H55 | 1.081947 |
| C33 | C35 | 1.388022 |
| C34 | H56 | 1.081895 |
| C34 | C35 | 1.385295 |
| C35 | H57 | 1.081316 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98562326 | Eh |
| Nuclear Repulsion | 3598.14695881 | Eh |
| Electronic Energy | -5979.13258207 | Eh |
| One Electron Energy | -10415.23982293 | Eh |
| Two Electron Energy | 4436.10724086 | Eh |
| Potential Energy | -4754.53645641 | Eh |
| Kinetic Energy | 2373.55083315 | Eh |
| Virial Ratio | 2.00313235 | |
| Dispersion correction | -0.028776249 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.82233 | 17.10695 | 0.28462 |
| y | -23.43538 | 22.27220 | -1.16318 |
| z | -5.10540 | 5.31405 | 0.20865 |
| μ [Debye] | 3.08965 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98562326 | Eh |
| Final Single Point Energy | -2381.01439951 | |
| Nuclear Repulsion | 3598.14695881 | Eh |
| Dispersion correction | -0.028776249 | Eh |
Report data
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