GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF133_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456318 |
| 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 | 1.729737 |
| F2 | C18 | 1.332520 |
| F3 | C18 | 1.337976 |
| F4 | C18 | 1.337246 |
| O5 | C17 | 1.419313 |
| O5 | C15 | 1.344875 |
| O6 | C15 | 1.203221 |
| O7 | C23 | 1.361355 |
| O7 | C26 | 1.370818 |
| N8 | C20 | 1.148560 |
| C9 | C10 | 1.502788 |
| C9 | C11 | 1.515038 |
| C9 | C12 | 1.508864 |
| C9 | C13 | 1.509691 |
| C10 | C14 | 1.463810 |
| C10 | H32 | 1.083389 |
| C10 | C11 | 1.523850 |
| C11 | C15 | 1.472521 |
| C11 | H33 | 1.083538 |
| C12 | H36 | 1.091272 |
| C12 | H35 | 1.086848 |
| C12 | H34 | 1.091726 |
| C13 | H38 | 1.090413 |
| C13 | H39 | 1.091496 |
| C13 | H37 | 1.091457 |
| C14 | C16 | 1.328818 |
| C14 | H40 | 1.080833 |
| C16 | C18 | 1.495430 |
| C17 | C20 | 1.464608 |
| C17 | H41 | 1.095410 |
| C17 | C19 | 1.512716 |
| C19 | C22 | 1.389308 |
| C19 | C21 | 1.386534 |
| C21 | H42 | 1.083325 |
| C21 | C23 | 1.389664 |
| C22 | H43 | 1.082445 |
| C22 | C24 | 1.386525 |
| C23 | C25 | 1.388600 |
| C24 | H44 | 1.081965 |
| C24 | C25 | 1.385743 |
| C25 | H45 | 1.082706 |
| C26 | C28 | 1.386517 |
| C26 | C27 | 1.389626 |
| C27 | C29 | 1.386944 |
| C27 | H46 | 1.083177 |
| C28 | H47 | 1.082894 |
| C28 | C30 | 1.387974 |
| C29 | C31 | 1.388887 |
| C29 | H48 | 1.082368 |
| C30 | H49 | 1.082380 |
| C30 | C31 | 1.387679 |
| C31 | H50 | 1.081978 |
Solvation input
| CPCM Dielectric | -0.03178413Eh |
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 | -1928.18732116 | Eh |
| Nuclear Repulsion | 3133.54781338 | Eh |
| Electronic Energy | -5061.73513454 | Eh |
| One Electron Energy | -8873.87241175 | Eh |
| Two Electron Energy | 3812.13727721 | Eh |
| Potential Energy | -3849.80060693 | Eh |
| Kinetic Energy | 1921.61328577 | Eh |
| Virial Ratio | 2.00342110 | |
| Dispersion correction | -0.025134824 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.27406 | -36.71199 | 0.56206 |
| y | -19.32619 | 19.16897 | -0.15722 |
| z | -7.73366 | 5.91397 | -1.81969 |
| μ [Debye] | 4.85737 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18732116 | Eh |
| Final Single Point Energy | -1928.21245598 | |
| CPCM Dielectric | -0.03178413 | Eh |
| Nuclear Repulsion | 3133.54781338 | Eh |
| Dispersion correction | -0.025134824 | Eh |
Report data
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