GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF252_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456390 |
| 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 | 1.728534 |
| F2 | C18 | 1.336928 |
| F3 | C18 | 1.332039 |
| F4 | C18 | 1.337907 |
| O5 | C15 | 1.336729 |
| O5 | C17 | 1.426490 |
| O6 | C15 | 1.204806 |
| O7 | C26 | 1.369985 |
| O7 | C23 | 1.359899 |
| N8 | C20 | 1.148113 |
| C9 | C13 | 1.511265 |
| C9 | C12 | 1.509529 |
| C9 | C10 | 1.501907 |
| C9 | C11 | 1.510723 |
| C10 | H32 | 1.083757 |
| C10 | C14 | 1.464078 |
| C10 | C11 | 1.532165 |
| C11 | C15 | 1.474944 |
| C11 | H33 | 1.083501 |
| C12 | H36 | 1.090319 |
| C12 | H34 | 1.090516 |
| C12 | H35 | 1.084886 |
| C13 | H39 | 1.091522 |
| C13 | H38 | 1.090547 |
| C13 | H37 | 1.091276 |
| C14 | H40 | 1.081631 |
| C14 | C16 | 1.329285 |
| C16 | C18 | 1.494902 |
| C17 | C20 | 1.463794 |
| C17 | H41 | 1.093931 |
| C17 | C19 | 1.508725 |
| C19 | C21 | 1.388365 |
| C19 | C22 | 1.387430 |
| C21 | C23 | 1.386953 |
| C21 | H42 | 1.083649 |
| C22 | H43 | 1.082113 |
| C22 | C24 | 1.387458 |
| C23 | C25 | 1.391531 |
| C24 | H44 | 1.081867 |
| C24 | C25 | 1.386163 |
| C25 | H45 | 1.082340 |
| C26 | C28 | 1.386586 |
| C26 | C27 | 1.389482 |
| C27 | H46 | 1.083049 |
| C27 | C29 | 1.387166 |
| C28 | C30 | 1.387739 |
| C28 | H47 | 1.082979 |
| C29 | C31 | 1.388721 |
| C29 | H48 | 1.082495 |
| C30 | C31 | 1.387954 |
| C30 | H49 | 1.082311 |
| C31 | H50 | 1.082047 |
Solvation input
| CPCM Dielectric | -0.03244927Eh |
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 | -1928.18403894 | Eh |
| Nuclear Repulsion | 3301.62973070 | Eh |
| Electronic Energy | -5229.81376964 | Eh |
| One Electron Energy | -9210.68577111 | Eh |
| Two Electron Energy | 3980.87200146 | Eh |
| Potential Energy | -3849.80796557 | Eh |
| Kinetic Energy | 1921.62392663 | Eh |
| Virial Ratio | 2.00341384 | |
| Dispersion correction | -0.027930730 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.61393 | -21.31347 | 0.30046 |
| y | 5.86341 | -5.03882 | 0.82458 |
| z | 2.90892 | -1.74534 | 1.16358 |
| μ [Debye] | 3.70452 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18403894 | Eh |
| Final Single Point Energy | -1928.21196967 | |
| CPCM Dielectric | -0.03244927 | Eh |
| Nuclear Repulsion | 3301.6297307 | Eh |
| Dispersion correction | -0.027930730 | Eh |
Report data
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