GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456480 |
| 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 | 1.727758 |
| F2 | C18 | 1.338308 |
| F3 | C18 | 1.336306 |
| F4 | C18 | 1.333403 |
| O5 | C15 | 1.338565 |
| O5 | C17 | 1.424446 |
| O6 | C15 | 1.204009 |
| O7 | C23 | 1.360492 |
| O7 | C26 | 1.369758 |
| N8 | C20 | 1.148399 |
| C9 | C13 | 1.509395 |
| C9 | C10 | 1.500739 |
| C9 | C12 | 1.508894 |
| C9 | C11 | 1.514390 |
| C10 | C14 | 1.469599 |
| C10 | H32 | 1.084747 |
| C10 | C11 | 1.523096 |
| C11 | H33 | 1.084212 |
| C11 | C15 | 1.475388 |
| C12 | H35 | 1.091332 |
| C12 | H36 | 1.091262 |
| C12 | H34 | 1.087896 |
| C13 | H39 | 1.090604 |
| C13 | H37 | 1.091392 |
| C13 | H38 | 1.091600 |
| C14 | H40 | 1.081985 |
| C14 | C16 | 1.327846 |
| C16 | C18 | 1.495520 |
| C17 | C20 | 1.465896 |
| C17 | C19 | 1.508395 |
| C17 | H41 | 1.094171 |
| C19 | C22 | 1.390277 |
| C19 | C21 | 1.388376 |
| C21 | H42 | 1.083382 |
| C21 | C23 | 1.391480 |
| C22 | H43 | 1.082935 |
| C22 | C24 | 1.384566 |
| C23 | C25 | 1.388478 |
| C24 | H44 | 1.081729 |
| C24 | C25 | 1.384967 |
| C25 | H45 | 1.082685 |
| C26 | C27 | 1.387165 |
| C26 | C28 | 1.389105 |
| C27 | C29 | 1.387551 |
| C27 | H46 | 1.082904 |
| C28 | H47 | 1.082270 |
| C28 | C30 | 1.387372 |
| C29 | H48 | 1.082409 |
| C29 | C31 | 1.387836 |
| C30 | H49 | 1.082351 |
| C30 | C31 | 1.388519 |
| C31 | H50 | 1.082016 |
Solvation input
| CPCM Dielectric | -0.03313613Eh |
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 | -1928.18417075 | Eh |
| Nuclear Repulsion | 3354.29568381 | Eh |
| Electronic Energy | -5282.47985456 | Eh |
| One Electron Energy | -9315.38362389 | Eh |
| Two Electron Energy | 4032.90376932 | Eh |
| Potential Energy | -3849.79597052 | Eh |
| Kinetic Energy | 1921.61179976 | Eh |
| Virial Ratio | 2.00342024 | |
| Dispersion correction | -0.029289984 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.11195 | -9.32540 | -1.21345 |
| y | 6.55193 | -5.75903 | 0.79290 |
| z | -29.10443 | 29.40585 | 0.30142 |
| μ [Debye] | 3.76325 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18417075 | Eh |
| Final Single Point Energy | -1928.21346074 | |
| CPCM Dielectric | -0.03313613 | Eh |
| Nuclear Repulsion | 3354.29568381 | Eh |
| Dispersion correction | -0.029289984 | Eh |
Report data
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