GENERAL INFO
| Title: | Cyflumetofen_CONF88_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347588 |
| 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 | 1.334434 |
| F2 | C27 | 1.337770 |
| F3 | C27 | 1.336135 |
| O4 | C21 | 1.313003 |
| O4 | C28 | 1.436174 |
| O5 | C20 | 1.193843 |
| O6 | C21 | 1.199319 |
| O7 | C31 | 1.392358 |
| O7 | C32 | 1.407306 |
| N8 | C23 | 1.148440 |
| C9 | C11 | 1.534148 |
| C9 | C12 | 1.534582 |
| C9 | C10 | 1.523006 |
| C9 | C13 | 1.528517 |
| C10 | C17 | 1.395489 |
| C10 | C16 | 1.388659 |
| C11 | H33 | 1.091791 |
| C11 | H35 | 1.090586 |
| C11 | H34 | 1.090879 |
| C12 | H37 | 1.091860 |
| C12 | H38 | 1.090952 |
| C12 | H36 | 1.090611 |
| C13 | H40 | 1.091316 |
| C13 | H39 | 1.091263 |
| C13 | H41 | 1.090765 |
| C14 | C20 | 1.565888 |
| C14 | C21 | 1.540099 |
| C14 | C23 | 1.459033 |
| C14 | C15 | 1.523727 |
| C15 | C18 | 1.384873 |
| C15 | C19 | 1.393756 |
| C16 | H42 | 1.080671 |
| C16 | C18 | 1.387332 |
| C17 | C19 | 1.381046 |
| C17 | H43 | 1.082868 |
| C18 | H44 | 1.081846 |
| C19 | H45 | 1.082178 |
| C20 | C22 | 1.499600 |
| C22 | C24 | 1.391808 |
| C22 | C25 | 1.393020 |
| C24 | C26 | 1.390140 |
| C24 | C27 | 1.499827 |
| C25 | C29 | 1.383270 |
| C25 | H46 | 1.080681 |
| C26 | C30 | 1.382470 |
| C26 | H47 | 1.082224 |
| C28 | H49 | 1.091710 |
| C28 | C31 | 1.520238 |
| C28 | H48 | 1.089233 |
| C29 | C30 | 1.386148 |
| C29 | H50 | 1.081747 |
| C30 | H51 | 1.081457 |
| C31 | H52 | 1.099732 |
| C31 | H53 | 1.094148 |
| C32 | H55 | 1.093059 |
| C32 | H56 | 1.096905 |
| C32 | H54 | 1.089338 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32954925 | Eh |
| Nuclear Repulsion | 3500.33975664 | Eh |
| Electronic Energy | -5084.66930589 | Eh |
| One Electron Energy | -9129.90536050 | Eh |
| Two Electron Energy | 4045.23605461 | Eh |
| Potential Energy | -3162.30281435 | Eh |
| Kinetic Energy | 1577.97326510 | Eh |
| Virial Ratio | 2.00402813 | |
| Dispersion correction | -0.035432157 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.08723 | -28.82865 | 1.25858 |
| y | -4.98493 | 6.81585 | 1.83092 |
| z | -27.66357 | 25.90976 | -1.75381 |
| μ [Debye] | 7.19475 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32954925 | Eh |
| Final Single Point Energy | -1584.36498141 | |
| Nuclear Repulsion | 3500.33975664 | Eh |
| Dispersion correction | -0.035432157 | Eh |
Report data
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