GENERAL INFO
| Title: | Cyflumetofen_CONF200_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347699 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H24F3NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.333329 |
| F2 | C27 | 1.335389 |
| F3 | C27 | 1.338646 |
| O4 | C28 | 1.429460 |
| O4 | C21 | 1.318760 |
| O5 | C20 | 1.196873 |
| O6 | C21 | 1.191317 |
| O7 | C32 | 1.401245 |
| O7 | C31 | 1.400066 |
| N8 | C23 | 1.148822 |
| C9 | C13 | 1.534294 |
| C9 | C10 | 1.523826 |
| C9 | C12 | 1.534675 |
| C9 | C11 | 1.528435 |
| C10 | C17 | 1.389138 |
| C10 | C16 | 1.396354 |
| C11 | H33 | 1.091374 |
| C11 | H34 | 1.091221 |
| C11 | H35 | 1.090792 |
| C12 | H37 | 1.090724 |
| C12 | H36 | 1.090245 |
| C12 | H38 | 1.091703 |
| C13 | H41 | 1.090370 |
| C13 | H39 | 1.091727 |
| C13 | H40 | 1.090929 |
| C14 | C15 | 1.521794 |
| C14 | C20 | 1.556387 |
| C14 | C23 | 1.459189 |
| C14 | C21 | 1.544960 |
| C15 | C19 | 1.385552 |
| C15 | C18 | 1.393265 |
| C16 | H42 | 1.082639 |
| C16 | C18 | 1.381021 |
| C17 | C19 | 1.389000 |
| C17 | H43 | 1.080798 |
| C18 | H44 | 1.081073 |
| C19 | H45 | 1.082206 |
| C20 | C22 | 1.496629 |
| C22 | C25 | 1.389535 |
| C22 | C24 | 1.398590 |
| C24 | C26 | 1.386452 |
| C24 | C27 | 1.505488 |
| C25 | H46 | 1.080905 |
| C25 | C29 | 1.385930 |
| C26 | H47 | 1.080404 |
| C26 | C30 | 1.386388 |
| C28 | H49 | 1.090737 |
| C28 | H48 | 1.089297 |
| C28 | C31 | 1.527285 |
| C29 | C30 | 1.382375 |
| C29 | H50 | 1.081411 |
| C30 | H51 | 1.081356 |
| C31 | H52 | 1.098463 |
| C31 | H53 | 1.091519 |
| C32 | H54 | 1.089085 |
| C32 | H56 | 1.096910 |
| C32 | H55 | 1.097088 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33186022 | Eh |
| Nuclear Repulsion | 3391.33835128 | Eh |
| Electronic Energy | -4975.67021150 | Eh |
| One Electron Energy | -8912.09539818 | Eh |
| Two Electron Energy | 3936.42518668 | Eh |
| Potential Energy | -3162.29477764 | Eh |
| Kinetic Energy | 1577.96291742 | Eh |
| Virial Ratio | 2.00403618 | |
| Dispersion correction | -0.032363666 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.37462 | -50.50551 | 0.86911 |
| y | -2.74897 | 3.74815 | 0.99918 |
| z | -4.18967 | 5.22323 | 1.03356 |
| μ [Debye] | 4.26989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33186022 | Eh |
| Final Single Point Energy | -1584.36422389 | |
| Nuclear Repulsion | 3391.33835128 | Eh |
| Dispersion correction | -0.032363666 | Eh |
Report data
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