GENERAL INFO
| Title: | Cyflumetofen_CONF726_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347611 |
| 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 | 1.336115 |
| F2 | C27 | 1.335376 |
| F3 | C27 | 1.337477 |
| O4 | C28 | 1.431839 |
| O4 | C21 | 1.314330 |
| O5 | C20 | 1.192433 |
| O6 | C21 | 1.198990 |
| O7 | C32 | 1.398893 |
| O7 | C31 | 1.397296 |
| N8 | C23 | 1.148312 |
| C9 | C11 | 1.533935 |
| C9 | C13 | 1.528445 |
| C9 | C12 | 1.534905 |
| C9 | C10 | 1.523088 |
| C10 | C16 | 1.395486 |
| C10 | C17 | 1.388535 |
| C11 | H33 | 1.091648 |
| C11 | H35 | 1.090390 |
| C11 | H34 | 1.090843 |
| C12 | H36 | 1.091751 |
| C12 | H38 | 1.090511 |
| C12 | H37 | 1.090876 |
| C13 | H39 | 1.091129 |
| C13 | H40 | 1.090763 |
| C13 | H41 | 1.091252 |
| C14 | C23 | 1.459392 |
| C14 | C21 | 1.537845 |
| C14 | C20 | 1.568796 |
| C14 | C15 | 1.524659 |
| C15 | C19 | 1.384945 |
| C15 | C18 | 1.393892 |
| C16 | C18 | 1.380421 |
| C16 | H42 | 1.082678 |
| C17 | H43 | 1.080679 |
| C17 | C19 | 1.388113 |
| C18 | H44 | 1.081720 |
| C19 | H45 | 1.081807 |
| C20 | C22 | 1.501075 |
| C22 | C25 | 1.392464 |
| C22 | C24 | 1.391580 |
| C24 | C27 | 1.499674 |
| C24 | C26 | 1.390062 |
| C25 | C29 | 1.383635 |
| C25 | H46 | 1.080806 |
| C26 | H47 | 1.082164 |
| C26 | C30 | 1.382308 |
| C28 | H49 | 1.088468 |
| C28 | H48 | 1.090766 |
| C28 | C31 | 1.519397 |
| C29 | H50 | 1.081710 |
| C29 | C30 | 1.385979 |
| C30 | H51 | 1.081385 |
| C31 | H52 | 1.099168 |
| C31 | H53 | 1.100030 |
| C32 | H56 | 1.097448 |
| C32 | H55 | 1.088804 |
| C32 | H54 | 1.097313 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32986694 | Eh |
| Nuclear Repulsion | 3477.15844580 | Eh |
| Electronic Energy | -5061.48831274 | Eh |
| One Electron Energy | -9083.31070467 | Eh |
| Two Electron Energy | 4021.82239193 | Eh |
| Potential Energy | -3162.29850664 | Eh |
| Kinetic Energy | 1577.96863970 | Eh |
| Virial Ratio | 2.00403128 | |
| Dispersion correction | -0.034225039 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.49459 | -28.46084 | 1.03375 |
| y | -8.37673 | 9.54900 | 1.17227 |
| z | -47.00857 | 44.07249 | -2.93608 |
| μ [Debye] | 8.45447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32986694 | Eh |
| Final Single Point Energy | -1584.36409198 | |
| Nuclear Repulsion | 3477.1584458 | Eh |
| Dispersion correction | -0.034225039 | Eh |
Report data
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