GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF320_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456412 |
| 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 | 1.728489 |
| F2 | C18 | 1.337262 |
| F3 | C18 | 1.334142 |
| F4 | C18 | 1.337761 |
| O5 | C17 | 1.423549 |
| O5 | C15 | 1.336350 |
| O6 | C15 | 1.204640 |
| O7 | C26 | 1.369728 |
| O7 | C23 | 1.362391 |
| N8 | C20 | 1.148465 |
| C9 | C13 | 1.509567 |
| C9 | C10 | 1.505489 |
| C9 | C11 | 1.513132 |
| C9 | C12 | 1.509095 |
| C10 | C11 | 1.526301 |
| C10 | H32 | 1.083644 |
| C10 | C14 | 1.463838 |
| C11 | H33 | 1.083856 |
| C11 | C15 | 1.476217 |
| C12 | H35 | 1.086771 |
| C12 | H36 | 1.091312 |
| C12 | H34 | 1.091246 |
| C13 | H39 | 1.091438 |
| C13 | H37 | 1.091586 |
| C13 | H38 | 1.090320 |
| C14 | C16 | 1.328793 |
| C14 | H40 | 1.080039 |
| C16 | C18 | 1.495888 |
| C17 | H41 | 1.093945 |
| C17 | C20 | 1.467399 |
| C17 | C19 | 1.506693 |
| C19 | C21 | 1.387125 |
| C19 | C22 | 1.390611 |
| C21 | H42 | 1.083397 |
| C21 | C23 | 1.390257 |
| C22 | C24 | 1.385450 |
| C22 | H43 | 1.083214 |
| C23 | C25 | 1.387079 |
| C24 | H44 | 1.081848 |
| C24 | C25 | 1.386838 |
| C25 | H45 | 1.082682 |
| C26 | C28 | 1.387561 |
| C26 | C27 | 1.389229 |
| C27 | H46 | 1.081855 |
| C27 | C29 | 1.387203 |
| C28 | H47 | 1.082865 |
| C28 | C30 | 1.387637 |
| C29 | H48 | 1.082464 |
| C29 | C31 | 1.388615 |
| C30 | C31 | 1.388018 |
| C30 | H49 | 1.082392 |
| C31 | H50 | 1.081987 |
Solvation input
| CPCM Dielectric | -0.03418021Eh |
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 | -1928.18508733 | Eh |
| Nuclear Repulsion | 3320.86948213 | Eh |
| Electronic Energy | -5249.05456945 | Eh |
| One Electron Energy | -9247.85022492 | Eh |
| Two Electron Energy | 3998.79565547 | Eh |
| Potential Energy | -3849.79999140 | Eh |
| Kinetic Energy | 1921.61490407 | Eh |
| Virial Ratio | 2.00341909 | |
| Dispersion correction | -0.028413690 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.81990 | -18.14541 | -1.32550 |
| y | 11.15863 | -10.90366 | 0.25497 |
| z | 8.44309 | -8.85007 | -0.40698 |
| μ [Debye] | 3.58349 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18508733 | Eh |
| Final Single Point Energy | -1928.21350102 | |
| CPCM Dielectric | -0.03418021 | Eh |
| Nuclear Repulsion | 3320.86948213 | Eh |
| Dispersion correction | -0.028413690 | Eh |
Report data
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