GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF199_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456359 |
| 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 | 1.728683 |
| F2 | C18 | 1.337571 |
| F3 | C18 | 1.332786 |
| F4 | C18 | 1.339008 |
| O5 | C17 | 1.421220 |
| O5 | C15 | 1.345413 |
| O6 | C15 | 1.202719 |
| O7 | C23 | 1.361634 |
| O7 | C26 | 1.370066 |
| N8 | C20 | 1.148490 |
| C9 | C10 | 1.506356 |
| C9 | C12 | 1.509671 |
| C9 | C13 | 1.511790 |
| C9 | C11 | 1.500194 |
| C10 | H32 | 1.083006 |
| C10 | C14 | 1.462838 |
| C10 | C11 | 1.537499 |
| C11 | H33 | 1.083855 |
| C11 | C15 | 1.472881 |
| C12 | H35 | 1.091071 |
| C12 | H34 | 1.091310 |
| C12 | H36 | 1.085100 |
| C13 | H38 | 1.091042 |
| C13 | H39 | 1.090898 |
| C13 | H37 | 1.091459 |
| C14 | C16 | 1.329035 |
| C14 | H40 | 1.082638 |
| C16 | C18 | 1.496854 |
| C17 | H41 | 1.093306 |
| C17 | C20 | 1.467668 |
| C17 | C19 | 1.513773 |
| C19 | C21 | 1.386735 |
| C19 | C22 | 1.391230 |
| C21 | H42 | 1.083092 |
| C21 | C23 | 1.390617 |
| C22 | H43 | 1.082621 |
| C22 | C24 | 1.384904 |
| C23 | C25 | 1.387405 |
| C24 | H44 | 1.081706 |
| C24 | C25 | 1.385850 |
| C25 | H45 | 1.082597 |
| C26 | C28 | 1.386418 |
| C26 | C27 | 1.389687 |
| C27 | H46 | 1.082953 |
| C27 | C29 | 1.387039 |
| C28 | C30 | 1.387827 |
| C28 | H47 | 1.082644 |
| C29 | C31 | 1.388703 |
| C29 | H48 | 1.082356 |
| C30 | C31 | 1.387514 |
| C30 | H49 | 1.082233 |
| C31 | H50 | 1.081955 |
Solvation input
| CPCM Dielectric | -0.03272497Eh |
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 | -1928.18384965 | Eh |
| Nuclear Repulsion | 3319.84902769 | Eh |
| Electronic Energy | -5248.03287734 | Eh |
| One Electron Energy | -9247.83989606 | Eh |
| Two Electron Energy | 3999.80701872 | Eh |
| Potential Energy | -3849.79982544 | Eh |
| Kinetic Energy | 1921.61597579 | Eh |
| Virial Ratio | 2.00341789 | |
| Dispersion correction | -0.028467011 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.24161 | -26.03081 | 0.21080 |
| y | 3.18764 | -1.36586 | 1.82178 |
| z | -16.03507 | 17.15389 | 1.11882 |
| μ [Debye] | 5.46048 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18384965 | Eh |
| Final Single Point Energy | -1928.21231666 | |
| CPCM Dielectric | -0.03272497 | Eh |
| Nuclear Repulsion | 3319.84902769 | Eh |
| Dispersion correction | -0.028467011 | Eh |
Report data
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