GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF384_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456436 |
| 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 | 1.723895 |
| F2 | C18 | 1.332828 |
| F3 | C18 | 1.336990 |
| F4 | C18 | 1.336148 |
| O5 | C17 | 1.419802 |
| O5 | C15 | 1.347958 |
| O6 | C15 | 1.203720 |
| O7 | C23 | 1.362718 |
| O7 | C26 | 1.368403 |
| N8 | C20 | 1.148844 |
| C9 | C12 | 1.507648 |
| C9 | C11 | 1.524443 |
| C9 | C13 | 1.509174 |
| C9 | C10 | 1.486561 |
| C10 | C11 | 1.519405 |
| C10 | C14 | 1.477729 |
| C10 | H32 | 1.087328 |
| C11 | C15 | 1.469830 |
| C11 | H33 | 1.083313 |
| C12 | H34 | 1.091273 |
| C12 | H35 | 1.087423 |
| C12 | H36 | 1.091565 |
| C13 | H37 | 1.091668 |
| C13 | H38 | 1.090678 |
| C13 | H39 | 1.091350 |
| C14 | C16 | 1.324505 |
| C14 | H40 | 1.083950 |
| C16 | C18 | 1.496260 |
| C17 | C19 | 1.507451 |
| C17 | C20 | 1.469388 |
| C17 | H41 | 1.093567 |
| C19 | C22 | 1.387153 |
| C19 | C21 | 1.390717 |
| C21 | C23 | 1.387288 |
| C21 | H42 | 1.083948 |
| C22 | H43 | 1.082583 |
| C22 | C24 | 1.388146 |
| C23 | C25 | 1.390487 |
| C24 | H44 | 1.081893 |
| C24 | C25 | 1.383727 |
| C25 | H45 | 1.082720 |
| C26 | C28 | 1.388005 |
| C26 | C27 | 1.389475 |
| C27 | H46 | 1.082834 |
| C27 | C29 | 1.387679 |
| C28 | H47 | 1.082939 |
| C28 | C30 | 1.387076 |
| C29 | C31 | 1.388189 |
| C29 | H48 | 1.082373 |
| C30 | C31 | 1.388029 |
| C30 | H49 | 1.082434 |
| C31 | H50 | 1.081985 |
Solvation input
| CPCM Dielectric | -0.03498290Eh |
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 | -1928.18602042 | Eh |
| Nuclear Repulsion | 3181.77812899 | Eh |
| Electronic Energy | -5109.96414941 | Eh |
| One Electron Energy | -8972.10303868 | Eh |
| Two Electron Energy | 3862.13888926 | Eh |
| Potential Energy | -3849.80632791 | Eh |
| Kinetic Energy | 1921.62030749 | Eh |
| Virial Ratio | 2.00341676 | |
| Dispersion correction | -0.025646512 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.23348 | -23.83426 | 1.39923 |
| y | -3.09043 | 4.70145 | 1.61101 |
| z | 34.85556 | -32.08037 | 2.77519 |
| μ [Debye] | 8.89806 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18602042 | Eh |
| Final Single Point Energy | -1928.21166693 | |
| CPCM Dielectric | -0.0349829 | Eh |
| Nuclear Repulsion | 3181.77812899 | Eh |
| Dispersion correction | -0.025646512 | Eh |
Report data
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