GENERAL INFO
| Title: | Cyfluthrin_beta_CONF116_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455476 |
| 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 | 1.721308 |
| Cl2 | C15 | 1.723077 |
| F3 | C23 | 1.336840 |
| O4 | C14 | 1.344175 |
| O4 | C16 | 1.420214 |
| O5 | C14 | 1.203332 |
| O6 | C21 | 1.354511 |
| O6 | C24 | 1.371452 |
| N7 | C18 | 1.148021 |
| C8 | C9 | 1.501571 |
| C8 | C12 | 1.509365 |
| C8 | C10 | 1.517364 |
| C8 | C11 | 1.508639 |
| C9 | C13 | 1.467802 |
| C9 | C10 | 1.515921 |
| C9 | H30 | 1.084206 |
| C10 | H31 | 1.084151 |
| C10 | C14 | 1.472542 |
| C11 | H34 | 1.087587 |
| C11 | H32 | 1.091672 |
| C11 | H33 | 1.091362 |
| C12 | H37 | 1.089173 |
| C12 | H36 | 1.091243 |
| C12 | H35 | 1.091460 |
| C13 | H38 | 1.083352 |
| C13 | C15 | 1.326702 |
| C16 | C17 | 1.511308 |
| C16 | C18 | 1.465293 |
| C16 | H39 | 1.094734 |
| C17 | C20 | 1.388954 |
| C17 | C19 | 1.387675 |
| C19 | C21 | 1.387770 |
| C19 | H40 | 1.083333 |
| C20 | H41 | 1.082450 |
| C20 | C22 | 1.385645 |
| C21 | C23 | 1.389893 |
| C22 | C23 | 1.378297 |
| C22 | H42 | 1.082322 |
| C24 | C26 | 1.388768 |
| C24 | C25 | 1.386702 |
| C25 | H43 | 1.082873 |
| C25 | C27 | 1.387278 |
| C26 | C28 | 1.387539 |
| C26 | H44 | 1.082927 |
| C27 | C29 | 1.387848 |
| C27 | H45 | 1.082401 |
| C28 | H46 | 1.082312 |
| C28 | C29 | 1.388398 |
| C29 | H47 | 1.081984 |
Solvation input
| CPCM Dielectric | -0.03277818Eh |
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 | -2149.93909798 | Eh |
| Nuclear Repulsion | 2851.48998292 | Eh |
| Electronic Energy | -5001.42908090 | Eh |
| One Electron Energy | -8616.01853377 | Eh |
| Two Electron Energy | 3614.58945288 | Eh |
| Potential Energy | -4293.40247507 | Eh |
| Kinetic Energy | 2143.46337709 | Eh |
| Virial Ratio | 2.00302115 | |
| Dispersion correction | -0.023423192 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.15290 | -18.20376 | -0.05086 |
| y | -12.25803 | 12.53086 | 0.27284 |
| z | 4.07611 | -3.20018 | 0.87593 |
| μ [Debye] | 2.33551 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93909798 | Eh |
| Final Single Point Energy | -2149.96252117 | |
| CPCM Dielectric | -0.03277818 | Eh |
| Nuclear Repulsion | 2851.48998292 | Eh |
| Dispersion correction | -0.023423192 | Eh |
Report data
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