GENERAL INFO
| Title: | Cyflumetofen_CONF77_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347602 |
| 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 | 1.333326 |
| F2 | C27 | 1.341920 |
| F3 | C27 | 1.333568 |
| O4 | C28 | 1.435398 |
| O4 | C21 | 1.314323 |
| O5 | C20 | 1.191339 |
| O6 | C21 | 1.198127 |
| O7 | C32 | 1.406287 |
| O7 | C31 | 1.392455 |
| N8 | C23 | 1.149108 |
| C9 | C12 | 1.534147 |
| C9 | C11 | 1.528591 |
| C9 | C10 | 1.523581 |
| C9 | C13 | 1.534374 |
| C10 | C16 | 1.393477 |
| C10 | C17 | 1.391039 |
| C11 | H35 | 1.091315 |
| C11 | H34 | 1.090811 |
| C11 | H33 | 1.091224 |
| C12 | H37 | 1.090247 |
| C12 | H36 | 1.091732 |
| C12 | H38 | 1.090646 |
| C13 | H41 | 1.090956 |
| C13 | H40 | 1.091846 |
| C13 | H39 | 1.090457 |
| C14 | C23 | 1.460578 |
| C14 | C21 | 1.544133 |
| C14 | C20 | 1.564129 |
| C14 | C15 | 1.520882 |
| C15 | C19 | 1.387777 |
| C15 | C18 | 1.387693 |
| C16 | H42 | 1.082767 |
| C16 | C18 | 1.382948 |
| C17 | C19 | 1.386157 |
| C17 | H43 | 1.080744 |
| C18 | H44 | 1.082029 |
| C19 | H45 | 1.081938 |
| C20 | C22 | 1.502038 |
| C22 | C25 | 1.388603 |
| C22 | C24 | 1.394708 |
| C24 | C26 | 1.387294 |
| C24 | C27 | 1.501185 |
| C25 | H46 | 1.080884 |
| C25 | C29 | 1.385474 |
| C26 | C30 | 1.385047 |
| C26 | H47 | 1.080864 |
| C28 | H48 | 1.089176 |
| C28 | C31 | 1.520042 |
| C28 | H49 | 1.091496 |
| C29 | C30 | 1.383619 |
| C29 | H50 | 1.081633 |
| C30 | H51 | 1.081335 |
| C31 | H52 | 1.100147 |
| C31 | H53 | 1.093860 |
| C32 | H54 | 1.096425 |
| C32 | H55 | 1.089214 |
| C32 | H56 | 1.093179 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33109741 | Eh |
| Nuclear Repulsion | 3415.68384779 | Eh |
| Electronic Energy | -5000.01494520 | Eh |
| One Electron Energy | -8960.92868305 | Eh |
| Two Electron Energy | 3960.91373784 | Eh |
| Potential Energy | -3162.30413083 | Eh |
| Kinetic Energy | 1577.97303342 | Eh |
| Virial Ratio | 2.00402926 | |
| Dispersion correction | -0.033042955 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.66541 | -37.67970 | -0.01429 |
| y | -20.11496 | 19.77589 | -0.33906 |
| z | -22.50350 | 21.95506 | -0.54844 |
| μ [Debye] | 1.63933 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33109741 | Eh |
| Final Single Point Energy | -1584.36414036 | |
| Nuclear Repulsion | 3415.68384779 | Eh |
| Dispersion correction | -0.033042955 | Eh |
Report data
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