GENERAL INFO
| Title: | Cyfluthrin_beta_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455504 |
| 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 | 1.720849 |
| Cl2 | C15 | 1.722385 |
| F3 | C23 | 1.337543 |
| O4 | C16 | 1.412113 |
| O4 | C14 | 1.348212 |
| O5 | C14 | 1.201896 |
| O6 | C24 | 1.371732 |
| O6 | C21 | 1.354218 |
| N7 | C18 | 1.148394 |
| C8 | C11 | 1.507981 |
| C8 | C9 | 1.502392 |
| C8 | C10 | 1.518909 |
| C8 | C12 | 1.509562 |
| C9 | H30 | 1.084190 |
| C9 | C13 | 1.468283 |
| C9 | C10 | 1.514131 |
| C10 | H31 | 1.084248 |
| C10 | C14 | 1.472848 |
| C11 | H33 | 1.087887 |
| C11 | H34 | 1.092150 |
| C11 | H32 | 1.091577 |
| C12 | H37 | 1.091479 |
| C12 | H35 | 1.089331 |
| C12 | H36 | 1.091563 |
| C13 | C15 | 1.326620 |
| C13 | H38 | 1.083606 |
| C16 | H39 | 1.095848 |
| C16 | C18 | 1.465793 |
| C16 | C17 | 1.518481 |
| C17 | C20 | 1.387962 |
| C17 | C19 | 1.387600 |
| C19 | C21 | 1.387978 |
| C19 | H40 | 1.081500 |
| C20 | C22 | 1.385827 |
| C20 | H41 | 1.083179 |
| C21 | C23 | 1.389555 |
| C22 | H42 | 1.082211 |
| C22 | C23 | 1.376999 |
| C24 | C25 | 1.388929 |
| C24 | C26 | 1.386597 |
| C25 | C27 | 1.387264 |
| C25 | H43 | 1.082994 |
| C26 | H44 | 1.082898 |
| C26 | C28 | 1.387804 |
| C27 | C29 | 1.388950 |
| C27 | H45 | 1.082346 |
| C28 | C29 | 1.387784 |
| C28 | H46 | 1.082258 |
| C29 | H47 | 1.082048 |
Solvation input
| CPCM Dielectric | -0.03203288Eh |
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 | -2149.93715020 | Eh |
| Nuclear Repulsion | 2976.96268509 | Eh |
| Electronic Energy | -5126.89983529 | Eh |
| One Electron Energy | -8866.29254468 | Eh |
| Two Electron Energy | 3739.39270939 | Eh |
| Potential Energy | -4293.38761909 | Eh |
| Kinetic Energy | 2143.45046889 | Eh |
| Virial Ratio | 2.00302628 | |
| Dispersion correction | -0.027195870 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.48353 | -3.52180 | -1.03827 |
| y | -25.18984 | 24.07736 | -1.11248 |
| z | -2.53466 | 2.13211 | -0.40255 |
| μ [Debye] | 4.00095 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.9371502 | Eh |
| Final Single Point Energy | -2149.96434607 | |
| CPCM Dielectric | -0.03203288 | Eh |
| Nuclear Repulsion | 2976.96268509 | Eh |
| Dispersion correction | -0.027195870 | Eh |
Report data
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