GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456297 |
| 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 | 1.724030 |
| F2 | C18 | 1.339958 |
| F3 | C18 | 1.332562 |
| F4 | C18 | 1.335052 |
| O5 | C15 | 1.340081 |
| O5 | C17 | 1.418394 |
| O6 | C15 | 1.203828 |
| O7 | C26 | 1.371391 |
| O7 | C23 | 1.362785 |
| N8 | C20 | 1.148360 |
| C9 | C10 | 1.504277 |
| C9 | C12 | 1.509720 |
| C9 | C13 | 1.510548 |
| C9 | C11 | 1.512712 |
| C10 | H32 | 1.084033 |
| C10 | C14 | 1.464335 |
| C10 | C11 | 1.528948 |
| C11 | C15 | 1.476183 |
| C11 | H33 | 1.083565 |
| C12 | H34 | 1.091302 |
| C12 | H35 | 1.091082 |
| C12 | H36 | 1.085918 |
| C13 | H38 | 1.090408 |
| C13 | H39 | 1.091668 |
| C13 | H37 | 1.091425 |
| C14 | C16 | 1.328694 |
| C14 | H40 | 1.080900 |
| C16 | C18 | 1.500069 |
| C17 | C20 | 1.464832 |
| C17 | H41 | 1.095354 |
| C17 | C19 | 1.515082 |
| C19 | C22 | 1.388404 |
| C19 | C21 | 1.384811 |
| C21 | H42 | 1.080676 |
| C21 | C23 | 1.387558 |
| C22 | H43 | 1.082831 |
| C22 | C24 | 1.387033 |
| C23 | C25 | 1.387324 |
| C24 | H44 | 1.081944 |
| C24 | C25 | 1.386878 |
| C25 | H45 | 1.082692 |
| C26 | C28 | 1.390576 |
| C26 | C27 | 1.387189 |
| C27 | H46 | 1.082948 |
| C27 | C29 | 1.387954 |
| C28 | H47 | 1.082953 |
| C28 | C30 | 1.387549 |
| C29 | H48 | 1.082038 |
| C29 | C31 | 1.387236 |
| C30 | H49 | 1.082584 |
| C30 | C31 | 1.388144 |
| C31 | H50 | 1.081560 |
Solvation input
| CPCM Dielectric | -0.03371115Eh |
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 | -1928.18115517 | Eh |
| Nuclear Repulsion | 3474.82696278 | Eh |
| Electronic Energy | -5403.00811796 | Eh |
| One Electron Energy | -9556.36181696 | Eh |
| Two Electron Energy | 4153.35369901 | Eh |
| Potential Energy | -3849.79898259 | Eh |
| Kinetic Energy | 1921.61782742 | Eh |
| Virial Ratio | 2.00341552 | |
| Dispersion correction | -0.034110685 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.95383 | -15.04025 | -0.08642 |
| y | 14.80104 | -13.59151 | 1.20953 |
| z | 22.27105 | -20.25738 | 2.01367 |
| μ [Debye] | 5.97474 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18115517 | Eh |
| Final Single Point Energy | -1928.21526586 | |
| CPCM Dielectric | -0.03371115 | Eh |
| Nuclear Repulsion | 3474.82696278 | Eh |
| Dispersion correction | -0.034110685 | Eh |
Report data
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