GENERAL INFO
| Title: | Cyflumetofen_CONF593_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347636 |
| 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 | 1.334058 |
| F2 | C27 | 1.335326 |
| F3 | C27 | 1.336646 |
| O4 | C21 | 1.320264 |
| O4 | C28 | 1.425551 |
| O5 | C20 | 1.195307 |
| O6 | C21 | 1.189756 |
| O7 | C31 | 1.394543 |
| O7 | C32 | 1.400764 |
| N8 | C23 | 1.149115 |
| C9 | C10 | 1.523405 |
| C9 | C12 | 1.534513 |
| C9 | C13 | 1.534245 |
| C9 | C11 | 1.528737 |
| C10 | C16 | 1.391552 |
| C10 | C17 | 1.393709 |
| C11 | H35 | 1.091368 |
| C11 | H33 | 1.090810 |
| C11 | H34 | 1.091143 |
| C12 | H38 | 1.090327 |
| C12 | H37 | 1.091651 |
| C12 | H36 | 1.090984 |
| C13 | H39 | 1.090710 |
| C13 | H41 | 1.091876 |
| C13 | H40 | 1.090491 |
| C14 | C15 | 1.520900 |
| C14 | C21 | 1.547192 |
| C14 | C23 | 1.459822 |
| C14 | C20 | 1.552854 |
| C15 | C18 | 1.388665 |
| C15 | C19 | 1.388856 |
| C16 | H42 | 1.080709 |
| C16 | C18 | 1.385744 |
| C17 | H43 | 1.082821 |
| C17 | C19 | 1.383581 |
| C18 | H44 | 1.081571 |
| C19 | H45 | 1.081994 |
| C20 | C22 | 1.501190 |
| C22 | C24 | 1.396516 |
| C22 | C25 | 1.390428 |
| C24 | C26 | 1.387263 |
| C24 | C27 | 1.503396 |
| C25 | H46 | 1.080810 |
| C25 | C29 | 1.385775 |
| C26 | H47 | 1.080636 |
| C26 | C30 | 1.385401 |
| C28 | H49 | 1.089978 |
| C28 | H48 | 1.090618 |
| C28 | C31 | 1.511287 |
| C29 | C30 | 1.382935 |
| C29 | H50 | 1.081549 |
| C30 | H51 | 1.081383 |
| C31 | H52 | 1.099716 |
| C31 | H53 | 1.100987 |
| C32 | H54 | 1.088548 |
| C32 | H55 | 1.095844 |
| C32 | H56 | 1.097258 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33281346 | Eh |
| Nuclear Repulsion | 3434.92950862 | Eh |
| Electronic Energy | -5019.26232208 | Eh |
| One Electron Energy | -9000.04567238 | Eh |
| Two Electron Energy | 3980.78335030 | Eh |
| Potential Energy | -3162.31638133 | Eh |
| Kinetic Energy | 1577.98356787 | Eh |
| Virial Ratio | 2.00402364 | |
| Dispersion correction | -0.033031112 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.41537 | -52.72576 | 0.68961 |
| y | -21.44392 | 21.30156 | -0.14237 |
| z | 1.86698 | -0.84013 | 1.02684 |
| μ [Debye] | 3.16475 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33281346 | Eh |
| Final Single Point Energy | -1584.36584458 | |
| Nuclear Repulsion | 3434.92950862 | Eh |
| Dispersion correction | -0.033031112 | Eh |
Report data
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