GENERAL INFO
| Title: | Cyflumetofen_CONF796_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347470 |
| 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 | 1.345520 |
| F2 | C27 | 1.336454 |
| F3 | C27 | 1.332100 |
| O4 | C28 | 1.437855 |
| O4 | C21 | 1.306191 |
| O5 | C20 | 1.196924 |
| O6 | C21 | 1.199261 |
| O7 | C32 | 1.405722 |
| O7 | C31 | 1.402123 |
| N8 | C23 | 1.148101 |
| C9 | C10 | 1.523689 |
| C9 | C11 | 1.533767 |
| C9 | C13 | 1.533814 |
| C9 | C12 | 1.527074 |
| C10 | C16 | 1.396929 |
| C10 | C17 | 1.390348 |
| C11 | H33 | 1.091779 |
| C11 | H34 | 1.092174 |
| C11 | H35 | 1.091126 |
| C12 | H36 | 1.091737 |
| C12 | H38 | 1.091761 |
| C12 | H37 | 1.091382 |
| C13 | H39 | 1.090947 |
| C13 | H41 | 1.092275 |
| C13 | H40 | 1.091893 |
| C14 | C23 | 1.462446 |
| C14 | C15 | 1.538233 |
| C14 | C20 | 1.554044 |
| C14 | C21 | 1.543092 |
| C15 | C18 | 1.393290 |
| C15 | C19 | 1.386583 |
| C16 | C18 | 1.382650 |
| C16 | H42 | 1.082946 |
| C17 | H43 | 1.081204 |
| C17 | C19 | 1.389646 |
| C18 | H44 | 1.080800 |
| C19 | H45 | 1.082316 |
| C20 | C22 | 1.497122 |
| C22 | C25 | 1.388672 |
| C22 | C24 | 1.397005 |
| C24 | C27 | 1.500496 |
| C24 | C26 | 1.386577 |
| C25 | C29 | 1.386753 |
| C25 | H46 | 1.082373 |
| C26 | C30 | 1.387309 |
| C26 | H47 | 1.081263 |
| C28 | C31 | 1.506757 |
| C28 | H48 | 1.088958 |
| C28 | H49 | 1.089773 |
| C29 | C30 | 1.384202 |
| C29 | H50 | 1.081684 |
| C30 | H51 | 1.081580 |
| C31 | H52 | 1.099289 |
| C31 | H53 | 1.098913 |
| C32 | H56 | 1.089600 |
| C32 | H54 | 1.096704 |
| C32 | H55 | 1.096184 |
Solvation input
| CPCM Dielectric | -0.04020759Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.35501181 | Eh |
| Nuclear Repulsion | 3452.95304473 | Eh |
| Electronic Energy | -5037.30805654 | Eh |
| One Electron Energy | -9037.02215677 | Eh |
| Two Electron Energy | 3999.71410023 | Eh |
| Potential Energy | -3162.25979761 | Eh |
| Kinetic Energy | 1577.90478579 | Eh |
| Virial Ratio | 2.00408784 | |
| Dispersion correction | -0.034859978 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 72.90675 | -69.64281 | 3.26394 |
| y | -10.50528 | 12.16834 | 1.66306 |
| z | -14.26972 | 13.84088 | -0.42884 |
| μ [Debye] | 9.37473 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35501181 | Eh |
| Final Single Point Energy | -1584.38987179 | |
| CPCM Dielectric | -0.04020759 | Eh |
| Nuclear Repulsion | 3452.95304473 | Eh |
| Dispersion correction | -0.034859978 | Eh |
Report data
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