GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456440 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C23H19ClF3NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.728496 |
| F2 | C18 | 1.336116 |
| F3 | C18 | 1.332779 |
| F4 | C18 | 1.337684 |
| O5 | C15 | 1.336947 |
| O5 | C17 | 1.423998 |
| O6 | C15 | 1.204770 |
| O7 | C26 | 1.369142 |
| O7 | C23 | 1.362190 |
| N8 | C20 | 1.148342 |
| C9 | C12 | 1.509882 |
| C9 | C10 | 1.501282 |
| C9 | C13 | 1.510556 |
| C9 | C11 | 1.513089 |
| C10 | H32 | 1.083842 |
| C10 | C14 | 1.464651 |
| C10 | C11 | 1.530263 |
| C11 | C15 | 1.473426 |
| C11 | H33 | 1.083530 |
| C12 | H36 | 1.085907 |
| C12 | H34 | 1.091165 |
| C12 | H35 | 1.091108 |
| C13 | H39 | 1.091474 |
| C13 | H38 | 1.090424 |
| C13 | H37 | 1.091525 |
| C14 | H40 | 1.081307 |
| C14 | C16 | 1.329082 |
| C16 | C18 | 1.496056 |
| C17 | C19 | 1.508331 |
| C17 | C20 | 1.465003 |
| C17 | H41 | 1.094001 |
| C19 | C21 | 1.390737 |
| C19 | C22 | 1.386957 |
| C21 | C23 | 1.387038 |
| C21 | H42 | 1.084019 |
| C22 | C24 | 1.387894 |
| C22 | H43 | 1.082422 |
| C23 | C25 | 1.390247 |
| C24 | H44 | 1.081844 |
| C24 | C25 | 1.384223 |
| C25 | H45 | 1.082715 |
| C26 | C28 | 1.389714 |
| C26 | C27 | 1.387778 |
| C27 | H46 | 1.082355 |
| C27 | C29 | 1.387052 |
| C28 | H47 | 1.082771 |
| C28 | C30 | 1.387761 |
| C29 | C31 | 1.387958 |
| C29 | H48 | 1.082417 |
| C30 | C31 | 1.388189 |
| C30 | H49 | 1.082379 |
| C31 | H50 | 1.081930 |
Solvation input
| CPCM Dielectric | -0.03267444Eh |
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 | -1928.18403978 | Eh |
| Nuclear Repulsion | 3361.19900220 | Eh |
| Electronic Energy | -5289.38304198 | Eh |
| One Electron Energy | -9329.74225844 | Eh |
| Two Electron Energy | 4040.35921646 | Eh |
| Potential Energy | -3849.80497699 | Eh |
| Kinetic Energy | 1921.62093722 | Eh |
| Virial Ratio | 2.00341540 | |
| Dispersion correction | -0.028906961 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.91271 | -19.54897 | 0.36374 |
| y | 13.62901 | -12.06544 | 1.56357 |
| z | -9.88250 | 10.23597 | 0.35347 |
| μ [Debye] | 4.17815 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18403978 | Eh |
| Final Single Point Energy | -1928.21294674 | |
| CPCM Dielectric | -0.03267444 | Eh |
| Nuclear Repulsion | 3361.1990022 | Eh |
| Dispersion correction | -0.028906961 | Eh |
Report data
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