GENERAL INFO
| Title: | Cyfluthrin_beta_CONF123_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455483 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H18Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.720954 |
| Cl2 | C15 | 1.723041 |
| F3 | C23 | 1.336233 |
| O4 | C14 | 1.343711 |
| O4 | C16 | 1.422061 |
| O5 | C14 | 1.203483 |
| O6 | C21 | 1.355244 |
| O6 | C24 | 1.371771 |
| N7 | C18 | 1.148261 |
| C8 | C11 | 1.508844 |
| C8 | C12 | 1.509331 |
| C8 | C9 | 1.501402 |
| C8 | C10 | 1.517435 |
| C9 | C13 | 1.468307 |
| C9 | C10 | 1.517293 |
| C9 | H30 | 1.084283 |
| C10 | H31 | 1.084154 |
| C10 | C14 | 1.472472 |
| C11 | H33 | 1.091590 |
| C11 | H34 | 1.090783 |
| C11 | H32 | 1.087071 |
| C12 | H37 | 1.089257 |
| C12 | H36 | 1.091304 |
| C12 | H35 | 1.091531 |
| C13 | H38 | 1.083553 |
| C13 | C15 | 1.326946 |
| C16 | C17 | 1.510058 |
| C16 | C18 | 1.464935 |
| C16 | H39 | 1.094549 |
| C17 | C20 | 1.389485 |
| C17 | C19 | 1.387550 |
| C19 | C21 | 1.388034 |
| C19 | H40 | 1.083324 |
| C20 | H41 | 1.082691 |
| C20 | C22 | 1.384818 |
| C21 | C23 | 1.389728 |
| C22 | C23 | 1.378604 |
| C22 | H42 | 1.082335 |
| C24 | C26 | 1.388971 |
| C24 | C25 | 1.386965 |
| C25 | H43 | 1.083095 |
| C25 | C27 | 1.387436 |
| C26 | C28 | 1.387579 |
| C26 | H44 | 1.083076 |
| C27 | C29 | 1.388106 |
| C27 | H45 | 1.082528 |
| C28 | H46 | 1.082490 |
| C28 | C29 | 1.388582 |
| C29 | H47 | 1.082045 |
Solvation input
| CPCM Dielectric | -0.03246593Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2149.93927303 | Eh |
| Nuclear Repulsion | 2855.69188640 | Eh |
| Electronic Energy | -5005.63115943 | Eh |
| One Electron Energy | -8624.45524474 | Eh |
| Two Electron Energy | 3618.82408531 | Eh |
| Potential Energy | -4293.39721157 | Eh |
| Kinetic Energy | 2143.45793854 | Eh |
| Virial Ratio | 2.00302377 | |
| Dispersion correction | -0.023364938 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.75779 | -16.84449 | -0.08671 |
| y | -13.72874 | 13.84500 | 0.11626 |
| z | 5.13929 | -4.20990 | 0.92939 |
| μ [Debye] | 2.39092 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93927303 | Eh |
| Final Single Point Energy | -2149.96263797 | |
| CPCM Dielectric | -0.03246593 | Eh |
| Nuclear Repulsion | 2855.6918864 | Eh |
| Dispersion correction | -0.023364938 | Eh |
Report data
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