GENERAL INFO
| Title: | Cyflumetofen_CONF288_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347684 |
| 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 | 1.338158 |
| F2 | C27 | 1.334201 |
| F3 | C27 | 1.335643 |
| O4 | C28 | 1.429569 |
| O4 | C21 | 1.318850 |
| O5 | C20 | 1.197072 |
| O6 | C21 | 1.191290 |
| O7 | C31 | 1.398298 |
| O7 | C32 | 1.398771 |
| N8 | C23 | 1.148634 |
| C9 | C10 | 1.523974 |
| C9 | C11 | 1.534276 |
| C9 | C13 | 1.534760 |
| C9 | C12 | 1.528369 |
| C10 | C16 | 1.396499 |
| C10 | C17 | 1.389087 |
| C11 | H35 | 1.090413 |
| C11 | H34 | 1.091787 |
| C11 | H33 | 1.090891 |
| C12 | H37 | 1.091234 |
| C12 | H36 | 1.090799 |
| C12 | H38 | 1.091348 |
| C13 | H39 | 1.090686 |
| C13 | H41 | 1.090317 |
| C13 | H40 | 1.091706 |
| C14 | C15 | 1.522283 |
| C14 | C21 | 1.544909 |
| C14 | C23 | 1.459015 |
| C14 | C20 | 1.556831 |
| C15 | C19 | 1.385474 |
| C15 | C18 | 1.393394 |
| C16 | H42 | 1.082661 |
| C16 | C18 | 1.381148 |
| C17 | H43 | 1.080811 |
| C17 | C19 | 1.389145 |
| C18 | H44 | 1.081170 |
| C19 | H45 | 1.082099 |
| C20 | C22 | 1.496433 |
| C22 | C25 | 1.389533 |
| C22 | C24 | 1.398529 |
| C24 | C26 | 1.386609 |
| C24 | C27 | 1.506466 |
| C25 | H46 | 1.080827 |
| C25 | C29 | 1.385844 |
| C26 | H47 | 1.080408 |
| C26 | C30 | 1.386440 |
| C28 | H48 | 1.088758 |
| C28 | C31 | 1.519348 |
| C28 | H49 | 1.090703 |
| C29 | C30 | 1.382378 |
| C29 | H50 | 1.081459 |
| C30 | H51 | 1.081403 |
| C31 | H52 | 1.099731 |
| C31 | H53 | 1.099096 |
| C32 | H56 | 1.097379 |
| C32 | H55 | 1.097540 |
| C32 | H54 | 1.089063 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33426269 | Eh |
| Nuclear Repulsion | 3388.47481786 | Eh |
| Electronic Energy | -4972.80908054 | Eh |
| One Electron Energy | -8906.44865748 | Eh |
| Two Electron Energy | 3933.63957694 | Eh |
| Potential Energy | -3162.28775686 | Eh |
| Kinetic Energy | 1577.95349417 | Eh |
| Virial Ratio | 2.00404370 | |
| Dispersion correction | -0.032136846 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.55771 | -52.40825 | 1.14947 |
| y | 1.12052 | 0.26923 | 1.38975 |
| z | -9.03787 | 9.66866 | 0.63079 |
| μ [Debye] | 4.85647 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33426269 | Eh |
| Final Single Point Energy | -1584.36639953 | |
| Nuclear Repulsion | 3388.47481786 | Eh |
| Dispersion correction | -0.032136846 | Eh |
Report data
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