GENERAL INFO
| Title: | Flumethrin_CONF39_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412320 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C28H22Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.738684 |
| Cl2 | C26 | 1.725719 |
| F3 | C29 | 1.329863 |
| O4 | C14 | 1.348369 |
| O4 | C16 | 1.418662 |
| O5 | C14 | 1.198346 |
| O6 | C27 | 1.357172 |
| O6 | C30 | 1.369162 |
| N7 | C21 | 1.148445 |
| C8 | C10 | 1.515884 |
| C8 | C9 | 1.504454 |
| C8 | C12 | 1.508850 |
| C8 | C11 | 1.509601 |
| C9 | C10 | 1.510233 |
| C9 | H36 | 1.083828 |
| C9 | C13 | 1.467294 |
| C10 | H37 | 1.084812 |
| C10 | C14 | 1.477595 |
| C11 | H40 | 1.089424 |
| C11 | H39 | 1.090816 |
| C11 | H38 | 1.091251 |
| C12 | H41 | 1.088227 |
| C12 | H42 | 1.091894 |
| C12 | H43 | 1.091102 |
| C13 | H44 | 1.084374 |
| C13 | C15 | 1.333833 |
| C15 | C17 | 1.471013 |
| C16 | H45 | 1.095620 |
| C16 | C21 | 1.464815 |
| C16 | C18 | 1.510253 |
| C17 | C20 | 1.393906 |
| C17 | C19 | 1.394141 |
| C18 | C25 | 1.384338 |
| C18 | C24 | 1.390250 |
| C19 | C22 | 1.384217 |
| C19 | H46 | 1.082221 |
| C20 | C23 | 1.383301 |
| C20 | H47 | 1.081453 |
| C22 | C26 | 1.385239 |
| C22 | H49 | 1.081051 |
| C23 | C26 | 1.386203 |
| C23 | H50 | 1.081072 |
| C24 | H48 | 1.083061 |
| C24 | C27 | 1.382469 |
| C25 | H51 | 1.082026 |
| C25 | C28 | 1.386836 |
| C27 | C29 | 1.392040 |
| C28 | H52 | 1.081423 |
| C28 | C29 | 1.377284 |
| C30 | C32 | 1.388126 |
| C30 | C31 | 1.387921 |
| C31 | H53 | 1.082463 |
| C31 | C33 | 1.388036 |
| C32 | C34 | 1.384316 |
| C32 | H54 | 1.081867 |
| C33 | H55 | 1.082073 |
| C33 | C35 | 1.385070 |
| C34 | H56 | 1.081930 |
| C34 | C35 | 1.388409 |
| C35 | H57 | 1.081378 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98348571 | Eh |
| Nuclear Repulsion | 3699.77539872 | Eh |
| Electronic Energy | -6080.75888443 | Eh |
| One Electron Energy | -10618.29334730 | Eh |
| Two Electron Energy | 4537.53446287 | Eh |
| Potential Energy | -4754.54449974 | Eh |
| Kinetic Energy | 2373.56101404 | Eh |
| Virial Ratio | 2.00312715 | |
| Dispersion correction | -0.031090899 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.92180 | 8.66601 | 0.74421 |
| y | -25.29123 | 24.62199 | -0.66924 |
| z | -0.71358 | 0.03284 | -0.68074 |
| μ [Debye] | 3.07667 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98348571 | Eh |
| Final Single Point Energy | -2381.01457661 | |
| Nuclear Repulsion | 3699.77539872 | Eh |
| Dispersion correction | -0.031090899 | Eh |
Report data
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