GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456473 |
| 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 | 1.729510 |
| F2 | C18 | 1.338863 |
| F3 | C18 | 1.339483 |
| F4 | C18 | 1.332602 |
| O5 | C15 | 1.348710 |
| O5 | C17 | 1.411815 |
| O6 | C15 | 1.202138 |
| O7 | C26 | 1.370950 |
| O7 | C23 | 1.367635 |
| N8 | C20 | 1.148413 |
| C9 | C10 | 1.507774 |
| C9 | C12 | 1.507948 |
| C9 | C13 | 1.508664 |
| C9 | C11 | 1.514656 |
| C10 | H32 | 1.083393 |
| C10 | C14 | 1.466640 |
| C10 | C11 | 1.519318 |
| C11 | C15 | 1.472881 |
| C11 | H33 | 1.083912 |
| C12 | H34 | 1.087334 |
| C12 | H35 | 1.091207 |
| C12 | H36 | 1.091482 |
| C13 | H38 | 1.090481 |
| C13 | H39 | 1.091735 |
| C13 | H37 | 1.091426 |
| C14 | H40 | 1.081226 |
| C14 | C16 | 1.329823 |
| C16 | C18 | 1.496316 |
| C17 | C19 | 1.518443 |
| C17 | H41 | 1.094123 |
| C17 | C20 | 1.470023 |
| C19 | C21 | 1.384906 |
| C19 | C22 | 1.391579 |
| C21 | H42 | 1.082778 |
| C21 | C23 | 1.389498 |
| C22 | C24 | 1.385392 |
| C22 | H43 | 1.083097 |
| C23 | C25 | 1.384108 |
| C24 | C25 | 1.387609 |
| C24 | H44 | 1.082010 |
| C25 | H45 | 1.082531 |
| C26 | C28 | 1.389349 |
| C26 | C27 | 1.387316 |
| C27 | C29 | 1.388525 |
| C27 | H46 | 1.082846 |
| C28 | H47 | 1.082919 |
| C28 | C30 | 1.385744 |
| C29 | C31 | 1.388082 |
| C29 | H48 | 1.082496 |
| C30 | H49 | 1.080312 |
| C30 | C31 | 1.388617 |
| C31 | H50 | 1.081712 |
Solvation input
| CPCM Dielectric | -0.03292172Eh |
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 | -1928.18401132 | Eh |
| Nuclear Repulsion | 3343.96164131 | Eh |
| Electronic Energy | -5272.14565263 | Eh |
| One Electron Energy | -9295.32128543 | Eh |
| Two Electron Energy | 4023.17563280 | Eh |
| Potential Energy | -3849.77759178 | Eh |
| Kinetic Energy | 1921.59358047 | Eh |
| Virial Ratio | 2.00342967 | |
| Dispersion correction | -0.029955844 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.00429 | -22.54947 | 0.45482 |
| y | 9.85450 | -9.06179 | 0.79271 |
| z | 17.41491 | -14.87927 | 2.53564 |
| μ [Debye] | 6.85094 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18401132 | Eh |
| Final Single Point Energy | -1928.21396716 | |
| CPCM Dielectric | -0.03292172 | Eh |
| Nuclear Repulsion | 3343.96164131 | Eh |
| Dispersion correction | -0.029955844 | Eh |
Report data
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