GENERAL INFO
| Title: | Cyflumetofen_CONF665_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347489 |
| 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 | 1.341817 |
| F2 | C27 | 1.337189 |
| F3 | C27 | 1.333643 |
| O4 | C28 | 1.439208 |
| O4 | C21 | 1.310966 |
| O5 | C20 | 1.198873 |
| O6 | C21 | 1.196069 |
| O7 | C32 | 1.407181 |
| O7 | C31 | 1.402539 |
| N8 | C23 | 1.148459 |
| C9 | C13 | 1.533839 |
| C9 | C10 | 1.523748 |
| C9 | C11 | 1.527409 |
| C9 | C12 | 1.533938 |
| C10 | C17 | 1.390496 |
| C10 | C16 | 1.397655 |
| C11 | H33 | 1.091653 |
| C11 | H35 | 1.091820 |
| C11 | H34 | 1.091451 |
| C12 | H37 | 1.091785 |
| C12 | H38 | 1.092290 |
| C12 | H36 | 1.091054 |
| C13 | H40 | 1.090881 |
| C13 | H41 | 1.092154 |
| C13 | H39 | 1.091785 |
| C14 | C15 | 1.521908 |
| C14 | C23 | 1.458693 |
| C14 | C21 | 1.547158 |
| C14 | C20 | 1.556243 |
| C15 | C18 | 1.394002 |
| C15 | C19 | 1.385668 |
| C16 | C18 | 1.381454 |
| C16 | H42 | 1.082852 |
| C17 | H43 | 1.081130 |
| C17 | C19 | 1.390046 |
| C18 | H44 | 1.082057 |
| C19 | H45 | 1.082674 |
| C20 | C22 | 1.495191 |
| C22 | C25 | 1.390017 |
| C22 | C24 | 1.400851 |
| C24 | C26 | 1.386604 |
| C24 | C27 | 1.502117 |
| C25 | H46 | 1.080778 |
| C25 | C29 | 1.386928 |
| C26 | H47 | 1.080990 |
| C26 | C30 | 1.387433 |
| C28 | H48 | 1.088682 |
| C28 | C31 | 1.516353 |
| C28 | H49 | 1.091342 |
| C29 | C30 | 1.382741 |
| C29 | H50 | 1.081653 |
| C30 | H51 | 1.081612 |
| C31 | H53 | 1.099532 |
| C31 | H52 | 1.091584 |
| C32 | H55 | 1.096748 |
| C32 | H56 | 1.094863 |
| C32 | H54 | 1.089942 |
Solvation input
| CPCM Dielectric | -0.03926565Eh |
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 | -1584.35792141 | Eh |
| Nuclear Repulsion | 3446.36223356 | Eh |
| Electronic Energy | -5030.72015496 | Eh |
| One Electron Energy | -9024.31125791 | Eh |
| Two Electron Energy | 3993.59110295 | Eh |
| Potential Energy | -3162.25184388 | Eh |
| Kinetic Energy | 1577.89392247 | Eh |
| Virial Ratio | 2.00409660 | |
| Dispersion correction | -0.033524172 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.07056 | -50.98167 | 1.08889 |
| y | -1.42790 | 2.11340 | 0.68550 |
| z | -3.45757 | 4.35711 | 0.89955 |
| μ [Debye] | 3.99052 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35792141 | Eh |
| Final Single Point Energy | -1584.39144558 | |
| CPCM Dielectric | -0.03926565 | Eh |
| Nuclear Repulsion | 3446.36223356 | Eh |
| Dispersion correction | -0.033524172 | Eh |
Report data
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