GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF360_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456428 |
| 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 | 1.729302 |
| F2 | C18 | 1.332144 |
| F3 | C18 | 1.338297 |
| F4 | C18 | 1.338751 |
| O5 | C15 | 1.344543 |
| O5 | C17 | 1.422323 |
| O6 | C15 | 1.204654 |
| O7 | C26 | 1.371068 |
| O7 | C23 | 1.360507 |
| N8 | C20 | 1.148649 |
| C9 | C12 | 1.508781 |
| C9 | C13 | 1.509530 |
| C9 | C10 | 1.504724 |
| C9 | C11 | 1.514108 |
| C10 | C11 | 1.525025 |
| C10 | H32 | 1.083758 |
| C10 | C14 | 1.464322 |
| C11 | H33 | 1.083438 |
| C11 | C15 | 1.472703 |
| C12 | H36 | 1.086359 |
| C12 | H34 | 1.091402 |
| C12 | H35 | 1.091557 |
| C13 | H38 | 1.090620 |
| C13 | H37 | 1.091511 |
| C13 | H39 | 1.091624 |
| C14 | H40 | 1.081067 |
| C14 | C16 | 1.328870 |
| C16 | C18 | 1.496695 |
| C17 | C20 | 1.469899 |
| C17 | H41 | 1.094382 |
| C17 | C19 | 1.507088 |
| C19 | C22 | 1.386238 |
| C19 | C21 | 1.391365 |
| C21 | C23 | 1.387103 |
| C21 | H42 | 1.083801 |
| C22 | C24 | 1.388726 |
| C22 | H43 | 1.082413 |
| C23 | C25 | 1.391674 |
| C24 | H44 | 1.081892 |
| C24 | C25 | 1.382848 |
| C25 | H45 | 1.082852 |
| C26 | C28 | 1.389323 |
| C26 | C27 | 1.386130 |
| C27 | H46 | 1.082975 |
| C27 | C29 | 1.388266 |
| C28 | H47 | 1.083010 |
| C28 | C30 | 1.386797 |
| C29 | H48 | 1.082309 |
| C29 | C31 | 1.387524 |
| C30 | C31 | 1.389115 |
| C30 | H49 | 1.082392 |
| C31 | H50 | 1.082017 |
Solvation input
| CPCM Dielectric | -0.03371075Eh |
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 | -1928.18882689 | Eh |
| Nuclear Repulsion | 3088.85246780 | Eh |
| Electronic Energy | -5017.04129469 | Eh |
| One Electron Energy | -8784.84644767 | Eh |
| Two Electron Energy | 3767.80515297 | Eh |
| Potential Energy | -3849.78346863 | Eh |
| Kinetic Energy | 1921.59464173 | Eh |
| Virial Ratio | 2.00343162 | |
| Dispersion correction | -0.023823708 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.96984 | -28.74007 | 1.22977 |
| y | -12.52536 | 13.36159 | 0.83623 |
| z | 37.75623 | -34.15013 | 3.60610 |
| μ [Debye] | 9.91483 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18882689 | Eh |
| Final Single Point Energy | -1928.2126506 | |
| CPCM Dielectric | -0.03371075 | Eh |
| Nuclear Repulsion | 3088.8524678 | Eh |
| Dispersion correction | -0.023823708 | Eh |
Report data
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