GENERAL INFO
| Title: | Cyfluthrin_beta_CONF130_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455490 |
| 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 | 1.721291 |
| Cl2 | C15 | 1.722701 |
| F3 | C23 | 1.335392 |
| O4 | C16 | 1.423938 |
| O4 | C14 | 1.343119 |
| O5 | C14 | 1.203967 |
| O6 | C21 | 1.355665 |
| O6 | C24 | 1.371767 |
| N7 | C18 | 1.148334 |
| C8 | C11 | 1.509347 |
| C8 | C9 | 1.500104 |
| C8 | C12 | 1.509594 |
| C8 | C10 | 1.517481 |
| C9 | C13 | 1.467580 |
| C9 | C10 | 1.518110 |
| C9 | H30 | 1.084070 |
| C10 | H31 | 1.084084 |
| C10 | C14 | 1.472159 |
| C11 | H34 | 1.091770 |
| C11 | H32 | 1.091366 |
| C11 | H33 | 1.087351 |
| C12 | H37 | 1.089255 |
| C12 | H36 | 1.091395 |
| C12 | H35 | 1.091615 |
| C13 | C15 | 1.326999 |
| C13 | H38 | 1.083532 |
| C16 | C18 | 1.464175 |
| C16 | H39 | 1.094600 |
| C16 | C17 | 1.508395 |
| C17 | C19 | 1.387682 |
| C17 | C20 | 1.389718 |
| C19 | H40 | 1.083021 |
| C19 | C21 | 1.386875 |
| C20 | H41 | 1.082811 |
| C20 | C22 | 1.384935 |
| C21 | C23 | 1.388802 |
| C22 | C23 | 1.378763 |
| C22 | H42 | 1.082216 |
| C24 | C26 | 1.388756 |
| C24 | C25 | 1.386614 |
| C25 | H43 | 1.082851 |
| C25 | C27 | 1.387524 |
| C26 | C28 | 1.387505 |
| C26 | H44 | 1.083078 |
| C27 | H45 | 1.082384 |
| C27 | C29 | 1.387771 |
| C28 | H46 | 1.082333 |
| C28 | C29 | 1.388630 |
| C29 | H47 | 1.081950 |
Solvation input
| CPCM Dielectric | -0.03195063Eh |
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 | -2149.93937784 | Eh |
| Nuclear Repulsion | 2869.02180541 | Eh |
| Electronic Energy | -5018.96118325 | Eh |
| One Electron Energy | -8651.16111615 | Eh |
| Two Electron Energy | 3632.19993290 | Eh |
| Potential Energy | -4293.41231235 | Eh |
| Kinetic Energy | 2143.47293452 | Eh |
| Virial Ratio | 2.00301681 | |
| Dispersion correction | -0.023412049 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.34849 | -15.45845 | -0.10996 |
| y | -14.47817 | 14.45308 | -0.02509 |
| z | 6.47459 | -5.46442 | 1.01017 |
| μ [Debye] | 2.58359 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93937784 | Eh |
| Final Single Point Energy | -2149.96278989 | |
| CPCM Dielectric | -0.03195063 | Eh |
| Nuclear Repulsion | 2869.02180541 | Eh |
| Dispersion correction | -0.023412049 | Eh |
Report data
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