GENERAL INFO
| Title: | Cyflumetofen_CONF471_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347658 |
| 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 | 1.331475 |
| F2 | C27 | 1.337593 |
| F3 | C27 | 1.336338 |
| O4 | C21 | 1.317374 |
| O4 | C28 | 1.425512 |
| O5 | C20 | 1.196805 |
| O6 | C21 | 1.191267 |
| O7 | C32 | 1.402071 |
| O7 | C31 | 1.393196 |
| N8 | C23 | 1.148947 |
| C9 | C13 | 1.534254 |
| C9 | C11 | 1.534413 |
| C9 | C10 | 1.523947 |
| C9 | C12 | 1.528548 |
| C10 | C17 | 1.389223 |
| C10 | C16 | 1.396053 |
| C11 | H35 | 1.090397 |
| C11 | H34 | 1.091762 |
| C11 | H33 | 1.090816 |
| C12 | H36 | 1.091207 |
| C12 | H38 | 1.090802 |
| C12 | H37 | 1.091360 |
| C13 | H39 | 1.090207 |
| C13 | H41 | 1.091800 |
| C13 | H40 | 1.090748 |
| C14 | C21 | 1.545970 |
| C14 | C15 | 1.522418 |
| C14 | C23 | 1.459981 |
| C14 | C20 | 1.556820 |
| C15 | C19 | 1.385990 |
| C15 | C18 | 1.392858 |
| C16 | H42 | 1.082695 |
| C16 | C18 | 1.380843 |
| C17 | H43 | 1.081029 |
| C17 | C19 | 1.389271 |
| C18 | H44 | 1.080999 |
| C19 | H45 | 1.082540 |
| C20 | C22 | 1.493972 |
| C22 | C25 | 1.390285 |
| C22 | C24 | 1.399664 |
| C24 | C26 | 1.387026 |
| C24 | C27 | 1.507358 |
| C25 | C29 | 1.384841 |
| C25 | H46 | 1.081213 |
| C26 | H47 | 1.080249 |
| C26 | C30 | 1.386179 |
| C28 | C31 | 1.525421 |
| C28 | H48 | 1.092607 |
| C28 | H49 | 1.089205 |
| C29 | C30 | 1.382293 |
| C29 | H50 | 1.081306 |
| C30 | H51 | 1.081418 |
| C31 | H53 | 1.090336 |
| C31 | H52 | 1.102450 |
| C32 | H54 | 1.095180 |
| C32 | H56 | 1.088676 |
| C32 | H55 | 1.098271 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33168531 | Eh |
| Nuclear Repulsion | 3402.73916398 | Eh |
| Electronic Energy | -4987.07084929 | Eh |
| One Electron Energy | -8935.42904898 | Eh |
| Two Electron Energy | 3948.35819969 | Eh |
| Potential Energy | -3162.29958584 | Eh |
| Kinetic Energy | 1577.96790052 | Eh |
| Virial Ratio | 2.00403290 | |
| Dispersion correction | -0.032263356 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.26048 | -51.64808 | 0.61240 |
| y | -19.39295 | 19.73135 | 0.33840 |
| z | 0.72895 | 0.12689 | 0.85583 |
| μ [Debye] | 2.80981 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33168531 | Eh |
| Final Single Point Energy | -1584.36394867 | |
| Nuclear Repulsion | 3402.73916398 | Eh |
| Dispersion correction | -0.032263356 | Eh |
Report data
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