GENERAL INFO
| Title: | Cyflumetofen_CONF192_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347702 |
| 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 | 1.336509 |
| F2 | C27 | 1.337219 |
| F3 | C27 | 1.332301 |
| O4 | C21 | 1.319424 |
| O4 | C28 | 1.430507 |
| O5 | C20 | 1.197030 |
| O6 | C21 | 1.190850 |
| O7 | C32 | 1.401314 |
| O7 | C31 | 1.400238 |
| N8 | C23 | 1.148957 |
| C9 | C12 | 1.534574 |
| C9 | C11 | 1.528773 |
| C9 | C10 | 1.524348 |
| C9 | C13 | 1.533951 |
| C10 | C17 | 1.394307 |
| C10 | C16 | 1.391187 |
| C11 | H34 | 1.091229 |
| C11 | H33 | 1.091235 |
| C11 | H35 | 1.090753 |
| C12 | H38 | 1.091745 |
| C12 | H37 | 1.090849 |
| C12 | H36 | 1.090606 |
| C13 | H39 | 1.091657 |
| C13 | H40 | 1.090654 |
| C13 | H41 | 1.090191 |
| C14 | C21 | 1.546879 |
| C14 | C15 | 1.522559 |
| C14 | C23 | 1.459175 |
| C14 | C20 | 1.558022 |
| C15 | C19 | 1.390313 |
| C15 | C18 | 1.388643 |
| C16 | H42 | 1.080643 |
| C16 | C18 | 1.386290 |
| C17 | H43 | 1.082770 |
| C17 | C19 | 1.383833 |
| C18 | H44 | 1.080967 |
| C19 | H45 | 1.082306 |
| C20 | C22 | 1.494438 |
| C22 | C24 | 1.399767 |
| C22 | C25 | 1.390039 |
| C24 | C26 | 1.386754 |
| C24 | C27 | 1.507198 |
| C25 | C29 | 1.385164 |
| C25 | H46 | 1.081163 |
| C26 | C30 | 1.386450 |
| C26 | H47 | 1.080281 |
| C28 | H49 | 1.090876 |
| C28 | H48 | 1.089433 |
| C28 | C31 | 1.527389 |
| C29 | C30 | 1.382273 |
| C29 | H50 | 1.081358 |
| C30 | H51 | 1.081360 |
| C31 | H53 | 1.091566 |
| C31 | H52 | 1.098296 |
| C32 | H55 | 1.089081 |
| C32 | H54 | 1.096914 |
| C32 | H56 | 1.096989 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33213841 | Eh |
| Nuclear Repulsion | 3382.83500021 | Eh |
| Electronic Energy | -4967.16713862 | Eh |
| One Electron Energy | -8895.08152209 | Eh |
| Two Electron Energy | 3927.91438347 | Eh |
| Potential Energy | -3162.28830062 | Eh |
| Kinetic Energy | 1577.95616221 | Eh |
| Virial Ratio | 2.00404065 | |
| Dispersion correction | -0.032070307 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.32739 | -50.56335 | 0.76404 |
| y | -3.91595 | 4.73150 | 0.81555 |
| z | -3.51219 | 4.73092 | 1.21873 |
| μ [Debye] | 4.20296 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33213841 | Eh |
| Final Single Point Energy | -1584.36420871 | |
| Nuclear Repulsion | 3382.83500021 | Eh |
| Dispersion correction | -0.032070307 | Eh |
Report data
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