GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF294_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456404 |
| 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 | 1.729327 |
| F2 | C18 | 1.332328 |
| F3 | C18 | 1.337805 |
| F4 | C18 | 1.337461 |
| O5 | C17 | 1.420401 |
| O5 | C15 | 1.343987 |
| O6 | C15 | 1.203707 |
| O7 | C26 | 1.372074 |
| O7 | C23 | 1.360344 |
| N8 | C20 | 1.148269 |
| C9 | C13 | 1.509865 |
| C9 | C12 | 1.508161 |
| C9 | C11 | 1.511967 |
| C9 | C10 | 1.504010 |
| C10 | C14 | 1.464342 |
| C10 | H32 | 1.083388 |
| C10 | C11 | 1.526850 |
| C11 | C15 | 1.473225 |
| C11 | H33 | 1.083225 |
| C12 | H35 | 1.086028 |
| C12 | H36 | 1.091342 |
| C12 | H34 | 1.091376 |
| C13 | H37 | 1.091223 |
| C13 | H39 | 1.091633 |
| C13 | H38 | 1.090440 |
| C14 | H40 | 1.081914 |
| C14 | C16 | 1.328927 |
| C16 | C18 | 1.496145 |
| C17 | C20 | 1.465257 |
| C17 | H41 | 1.094606 |
| C17 | C19 | 1.510639 |
| C19 | C22 | 1.390992 |
| C19 | C21 | 1.384804 |
| C21 | H42 | 1.083685 |
| C21 | C23 | 1.391074 |
| C22 | C24 | 1.384474 |
| C22 | H43 | 1.082693 |
| C23 | C25 | 1.388589 |
| C24 | C25 | 1.388302 |
| C24 | H44 | 1.082085 |
| C25 | H45 | 1.082201 |
| C26 | C27 | 1.388988 |
| C26 | C28 | 1.386026 |
| C27 | H46 | 1.083200 |
| C27 | C29 | 1.387003 |
| C28 | H47 | 1.082896 |
| C28 | C30 | 1.388460 |
| C29 | H48 | 1.082376 |
| C29 | C31 | 1.389121 |
| C30 | H49 | 1.082396 |
| C30 | C31 | 1.387421 |
| C31 | H50 | 1.082081 |
Solvation input
| CPCM Dielectric | -0.03127586Eh |
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 | -1928.18747378 | Eh |
| Nuclear Repulsion | 3040.84847287 | Eh |
| Electronic Energy | -4969.03594664 | Eh |
| One Electron Energy | -8688.56009093 | Eh |
| Two Electron Energy | 3719.52414429 | Eh |
| Potential Energy | -3849.79480313 | Eh |
| Kinetic Energy | 1921.60732935 | Eh |
| Virial Ratio | 2.00342429 | |
| Dispersion correction | -0.023925049 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.10981 | -28.81861 | 0.29121 |
| y | -47.84100 | 45.50325 | -2.33775 |
| z | -8.25226 | 6.32924 | -1.92302 |
| μ [Debye] | 7.72969 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18747378 | Eh |
| Final Single Point Energy | -1928.21139883 | |
| CPCM Dielectric | -0.03127586 | Eh |
| Nuclear Repulsion | 3040.84847287 | Eh |
| Dispersion correction | -0.023925049 | Eh |
Report data
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