GENERAL INFO
| Title: | Flumethrin_CONF38_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460042 |
| 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 | 1.738398 |
| Cl2 | C26 | 1.725226 |
| F3 | C29 | 1.328741 |
| O4 | C16 | 1.420808 |
| O4 | C14 | 1.348353 |
| O5 | C14 | 1.199481 |
| O6 | C30 | 1.366130 |
| O6 | C27 | 1.358915 |
| N7 | C21 | 1.148281 |
| C8 | C10 | 1.517457 |
| C8 | C9 | 1.501739 |
| C8 | C11 | 1.509889 |
| C8 | C12 | 1.509066 |
| C9 | C10 | 1.513198 |
| C9 | C13 | 1.468149 |
| C9 | H36 | 1.084167 |
| C10 | H37 | 1.084357 |
| C10 | C14 | 1.474770 |
| C11 | H39 | 1.091067 |
| C11 | H40 | 1.091323 |
| C11 | H38 | 1.089161 |
| C12 | H41 | 1.090937 |
| C12 | H42 | 1.086681 |
| C12 | H43 | 1.091141 |
| C13 | C15 | 1.333642 |
| C13 | H44 | 1.084333 |
| C15 | C17 | 1.470543 |
| C16 | C18 | 1.508618 |
| C16 | H45 | 1.094973 |
| C16 | C21 | 1.464224 |
| C17 | C20 | 1.394056 |
| C17 | C19 | 1.393884 |
| C18 | C25 | 1.385833 |
| C18 | C24 | 1.389675 |
| C19 | H46 | 1.081382 |
| C19 | C22 | 1.383057 |
| C20 | H47 | 1.082091 |
| C20 | C23 | 1.384050 |
| C22 | C26 | 1.386009 |
| C22 | H49 | 1.080991 |
| C23 | C26 | 1.385203 |
| C23 | H50 | 1.081013 |
| C24 | C27 | 1.383277 |
| C24 | H48 | 1.083815 |
| C25 | H51 | 1.081775 |
| C25 | C28 | 1.385962 |
| C27 | C29 | 1.390250 |
| C28 | C29 | 1.379801 |
| C28 | H52 | 1.081479 |
| C30 | C31 | 1.387915 |
| C30 | C32 | 1.389342 |
| C31 | C33 | 1.388539 |
| C31 | H53 | 1.082096 |
| C32 | C34 | 1.384082 |
| C32 | H54 | 1.082008 |
| C33 | C35 | 1.385026 |
| C33 | H55 | 1.082692 |
| C34 | C35 | 1.388622 |
| C34 | H56 | 1.082021 |
| C35 | H57 | 1.081271 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98351631 | Eh |
| Nuclear Repulsion | 3724.80540803 | Eh |
| Electronic Energy | -6105.78892434 | Eh |
| One Electron Energy | -10668.12497718 | Eh |
| Two Electron Energy | 4562.33605285 | Eh |
| Potential Energy | -4754.54768540 | Eh |
| Kinetic Energy | 2373.56416909 | Eh |
| Virial Ratio | 2.00312583 | |
| Dispersion correction | -0.031580153 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.39634 | 7.93120 | 0.53486 |
| y | -16.22961 | 16.32620 | 0.09659 |
| z | -16.63858 | 15.44156 | -1.19702 |
| μ [Debye] | 3.34153 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98351631 | Eh |
| Final Single Point Energy | -2381.01509646 | |
| Nuclear Repulsion | 3724.80540803 | Eh |
| Dispersion correction | -0.031580153 | Eh |
Report data
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