GENERAL INFO
| Title: | Flumethrin_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412329 |
| 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 | 1.739554 |
| Cl2 | C26 | 1.725636 |
| F3 | C29 | 1.329177 |
| O4 | C14 | 1.351098 |
| O4 | C16 | 1.414735 |
| O5 | C14 | 1.198027 |
| O6 | C27 | 1.357633 |
| O6 | C30 | 1.367813 |
| N7 | C21 | 1.148466 |
| C8 | C10 | 1.514622 |
| C8 | C12 | 1.510483 |
| C8 | C9 | 1.496872 |
| C8 | C11 | 1.511147 |
| C9 | C13 | 1.467427 |
| C9 | H36 | 1.082958 |
| C9 | C10 | 1.525018 |
| C10 | C14 | 1.477167 |
| C10 | H37 | 1.084128 |
| C11 | H39 | 1.089749 |
| C11 | H40 | 1.091084 |
| C11 | H38 | 1.090698 |
| C12 | H41 | 1.091249 |
| C12 | H42 | 1.090955 |
| C12 | H43 | 1.086845 |
| C13 | H44 | 1.083364 |
| C13 | C15 | 1.334697 |
| C15 | C17 | 1.470598 |
| C16 | H45 | 1.095589 |
| C16 | C18 | 1.513611 |
| C16 | C21 | 1.465187 |
| C17 | C20 | 1.393457 |
| C17 | C19 | 1.394866 |
| C18 | C24 | 1.386579 |
| C18 | C25 | 1.386616 |
| C19 | C22 | 1.382186 |
| C19 | H46 | 1.081358 |
| C20 | C23 | 1.384275 |
| C20 | H47 | 1.080901 |
| C22 | H49 | 1.081228 |
| C22 | C26 | 1.385966 |
| C23 | C26 | 1.384952 |
| C23 | H50 | 1.081097 |
| C24 | C27 | 1.384357 |
| C24 | H48 | 1.082492 |
| C25 | C28 | 1.385115 |
| C25 | H51 | 1.082552 |
| C27 | C29 | 1.388184 |
| C28 | C29 | 1.380976 |
| C28 | H52 | 1.081404 |
| C30 | C32 | 1.387842 |
| C30 | C31 | 1.390090 |
| C31 | H53 | 1.081788 |
| C31 | C33 | 1.382584 |
| C32 | C34 | 1.389723 |
| C32 | H54 | 1.081883 |
| C33 | C35 | 1.388937 |
| C33 | H55 | 1.081979 |
| C34 | C35 | 1.383574 |
| C34 | H56 | 1.082348 |
| C35 | H57 | 1.081194 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.97876578 | Eh |
| Nuclear Repulsion | 4080.81256009 | Eh |
| Electronic Energy | -6461.79132587 | Eh |
| One Electron Energy | -11380.59423016 | Eh |
| Two Electron Energy | 4918.80290429 | Eh |
| Potential Energy | -4754.54821040 | Eh |
| Kinetic Energy | 2373.56944462 | Eh |
| Virial Ratio | 2.00312159 | |
| Dispersion correction | -0.039364891 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.07400 | 6.68957 | 0.61556 |
| y | 27.43529 | -26.41141 | 1.02388 |
| z | -11.77025 | 10.66967 | -1.10057 |
| μ [Debye] | 4.12876 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.97876578 | Eh |
| Final Single Point Energy | -2381.01813067 | |
| Nuclear Repulsion | 4080.81256009 | Eh |
| Dispersion correction | -0.039364891 | Eh |
Report data
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