GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF355_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456424 |
| 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 | 1.729664 |
| F2 | C18 | 1.331891 |
| F3 | C18 | 1.337554 |
| F4 | C18 | 1.338122 |
| O5 | C15 | 1.344753 |
| O5 | C17 | 1.419723 |
| O6 | C15 | 1.204046 |
| O7 | C23 | 1.362807 |
| O7 | C26 | 1.370283 |
| N8 | C20 | 1.149188 |
| C9 | C12 | 1.507485 |
| C9 | C13 | 1.509474 |
| C9 | C11 | 1.514348 |
| C9 | C10 | 1.503252 |
| C10 | H32 | 1.083275 |
| C10 | C14 | 1.464347 |
| C10 | C11 | 1.525729 |
| C11 | H33 | 1.083486 |
| C11 | C15 | 1.472691 |
| C12 | H34 | 1.091213 |
| C12 | H36 | 1.086864 |
| C12 | H35 | 1.091381 |
| C13 | H39 | 1.091487 |
| C13 | H37 | 1.091594 |
| C13 | H38 | 1.090495 |
| C14 | C16 | 1.329019 |
| C14 | H40 | 1.081017 |
| C16 | C18 | 1.496049 |
| C17 | H41 | 1.094258 |
| C17 | C20 | 1.468907 |
| C17 | C19 | 1.507940 |
| C19 | C22 | 1.386933 |
| C19 | C21 | 1.389851 |
| C21 | C23 | 1.385941 |
| C21 | H42 | 1.083903 |
| C22 | C24 | 1.388397 |
| C22 | H43 | 1.082582 |
| C23 | C25 | 1.391794 |
| C24 | H44 | 1.081911 |
| C24 | C25 | 1.384381 |
| C25 | H45 | 1.082694 |
| C26 | C28 | 1.386787 |
| C26 | C27 | 1.389339 |
| C27 | H46 | 1.083108 |
| C27 | C29 | 1.387104 |
| C28 | C30 | 1.387799 |
| C28 | H47 | 1.082891 |
| C29 | H48 | 1.082362 |
| C29 | C31 | 1.388601 |
| C30 | H49 | 1.082325 |
| C30 | C31 | 1.387766 |
| C31 | H50 | 1.081969 |
Solvation input
| CPCM Dielectric | -0.03379328Eh |
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 | -1928.18839766 | Eh |
| Nuclear Repulsion | 3010.65478326 | Eh |
| Electronic Energy | -4938.84318092 | Eh |
| One Electron Energy | -8628.70410327 | Eh |
| Two Electron Energy | 3689.86092236 | Eh |
| Potential Energy | -3849.79378237 | Eh |
| Kinetic Energy | 1921.60538471 | Eh |
| Virial Ratio | 2.00342579 | |
| Dispersion correction | -0.023368124 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.04515 | -31.08289 | 1.96226 |
| y | -21.76327 | 22.06684 | 0.30356 |
| z | 43.61988 | -39.89969 | 3.72019 |
| μ [Debye] | 10.71855 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18839766 | Eh |
| Final Single Point Energy | -1928.21176578 | |
| CPCM Dielectric | -0.03379328 | Eh |
| Nuclear Repulsion | 3010.65478326 | Eh |
| Dispersion correction | -0.023368124 | Eh |
Report data
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