GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456459 |
| 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 | 1.728444 |
| F2 | C18 | 1.333203 |
| F3 | C18 | 1.337682 |
| F4 | C18 | 1.336994 |
| O5 | C15 | 1.342529 |
| O5 | C17 | 1.427131 |
| O6 | C15 | 1.203439 |
| O7 | C26 | 1.370331 |
| O7 | C23 | 1.364249 |
| N8 | C20 | 1.148140 |
| C9 | C11 | 1.514855 |
| C9 | C13 | 1.509475 |
| C9 | C10 | 1.504318 |
| C9 | C12 | 1.508606 |
| C10 | C11 | 1.520406 |
| C10 | C14 | 1.464440 |
| C10 | H32 | 1.083630 |
| C11 | C15 | 1.473722 |
| C11 | H33 | 1.084046 |
| C12 | H36 | 1.087643 |
| C12 | H34 | 1.091282 |
| C12 | H35 | 1.091430 |
| C13 | H38 | 1.090369 |
| C13 | H37 | 1.091509 |
| C13 | H39 | 1.091378 |
| C14 | C16 | 1.328247 |
| C14 | H40 | 1.080563 |
| C16 | C18 | 1.495224 |
| C17 | C19 | 1.509580 |
| C17 | C20 | 1.463613 |
| C17 | H41 | 1.094579 |
| C19 | C22 | 1.391049 |
| C19 | C21 | 1.385707 |
| C21 | H42 | 1.083093 |
| C21 | C23 | 1.389223 |
| C22 | H43 | 1.083288 |
| C22 | C24 | 1.385332 |
| C23 | C25 | 1.386364 |
| C24 | H44 | 1.081939 |
| C24 | C25 | 1.387776 |
| C25 | H45 | 1.082771 |
| C26 | C28 | 1.387292 |
| C26 | C27 | 1.390332 |
| C27 | C29 | 1.387348 |
| C27 | H46 | 1.082933 |
| C28 | H47 | 1.082947 |
| C28 | C30 | 1.387740 |
| C29 | C31 | 1.388590 |
| C29 | H48 | 1.082684 |
| C30 | H49 | 1.082371 |
| C30 | C31 | 1.387980 |
| C31 | H50 | 1.082028 |
Solvation input
| CPCM Dielectric | -0.03165915Eh |
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 | -1928.18675371 | Eh |
| Nuclear Repulsion | 3233.95970949 | Eh |
| Electronic Energy | -5162.14646319 | Eh |
| One Electron Energy | -9074.62461481 | Eh |
| Two Electron Energy | 3912.47815161 | Eh |
| Potential Energy | -3849.80938990 | Eh |
| Kinetic Energy | 1921.62263620 | Eh |
| Virial Ratio | 2.00341592 | |
| Dispersion correction | -0.027306130 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.29083 | -32.03027 | 0.26056 |
| y | -14.58444 | 14.40909 | -0.17535 |
| z | -16.24258 | 14.21912 | -2.02346 |
| μ [Debye] | 5.20482 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18675371 | Eh |
| Final Single Point Energy | -1928.21405984 | |
| CPCM Dielectric | -0.03165915 | Eh |
| Nuclear Repulsion | 3233.95970949 | Eh |
| Dispersion correction | -0.027306130 | Eh |
Report data
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