GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456444 |
| 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 | 1.725612 |
| F2 | C18 | 1.338649 |
| F3 | C18 | 1.334961 |
| F4 | C18 | 1.332556 |
| O5 | C15 | 1.340127 |
| O5 | C17 | 1.417972 |
| O6 | C15 | 1.203871 |
| O7 | C26 | 1.371278 |
| O7 | C23 | 1.362758 |
| N8 | C20 | 1.148298 |
| C9 | C13 | 1.510457 |
| C9 | C12 | 1.509548 |
| C9 | C10 | 1.505142 |
| C9 | C11 | 1.512166 |
| C10 | C14 | 1.464972 |
| C10 | H32 | 1.083743 |
| C10 | C11 | 1.528638 |
| C11 | C15 | 1.475488 |
| C11 | H33 | 1.083671 |
| C12 | H36 | 1.091493 |
| C12 | H34 | 1.091406 |
| C12 | H35 | 1.086083 |
| C13 | H39 | 1.090456 |
| C13 | H37 | 1.091796 |
| C13 | H38 | 1.091473 |
| C14 | C16 | 1.329229 |
| C14 | H40 | 1.080458 |
| C16 | C18 | 1.497011 |
| C17 | C20 | 1.464430 |
| C17 | H41 | 1.095478 |
| C17 | C19 | 1.515124 |
| C19 | C22 | 1.388586 |
| C19 | C21 | 1.384956 |
| C21 | H42 | 1.082000 |
| C21 | C23 | 1.387977 |
| C22 | H43 | 1.082904 |
| C22 | C24 | 1.386793 |
| C23 | C25 | 1.387216 |
| C24 | H44 | 1.081972 |
| C24 | C25 | 1.386891 |
| C25 | H45 | 1.082674 |
| C26 | C28 | 1.390539 |
| C26 | C27 | 1.386958 |
| C27 | H46 | 1.082818 |
| C27 | C29 | 1.387653 |
| C28 | H47 | 1.082958 |
| C28 | C30 | 1.387536 |
| C29 | H48 | 1.081953 |
| C29 | C31 | 1.387173 |
| C30 | C31 | 1.388175 |
| C30 | H49 | 1.082573 |
| C31 | H50 | 1.081613 |
Solvation input
| CPCM Dielectric | -0.03362068Eh |
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 | -1928.18220511 | Eh |
| Nuclear Repulsion | 3465.34242201 | Eh |
| Electronic Energy | -5393.52462712 | Eh |
| One Electron Energy | -9537.34666431 | Eh |
| Two Electron Energy | 4143.82203720 | Eh |
| Potential Energy | -3849.80414567 | Eh |
| Kinetic Energy | 1921.62194056 | Eh |
| Virial Ratio | 2.00341392 | |
| Dispersion correction | -0.033621186 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.27640 | -15.34052 | -0.06412 |
| y | 14.70581 | -13.48391 | 1.22190 |
| z | 23.04195 | -21.02957 | 2.01238 |
| μ [Debye] | 5.98638 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18220511 | Eh |
| Final Single Point Energy | -1928.21582629 | |
| CPCM Dielectric | -0.03362068 | Eh |
| Nuclear Repulsion | 3465.34242201 | Eh |
| Dispersion correction | -0.033621186 | Eh |
Report data
This HTML file
