GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF283_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456400 |
| 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 | 1.729455 |
| F2 | C18 | 1.331901 |
| F3 | C18 | 1.338190 |
| F4 | C18 | 1.337898 |
| O5 | C17 | 1.421166 |
| O5 | C15 | 1.344257 |
| O6 | C15 | 1.203738 |
| O7 | C26 | 1.369345 |
| O7 | C23 | 1.362020 |
| N8 | C20 | 1.149081 |
| C9 | C12 | 1.507633 |
| C9 | C13 | 1.509169 |
| C9 | C11 | 1.513381 |
| C9 | C10 | 1.505878 |
| C10 | C14 | 1.465131 |
| C10 | H32 | 1.083577 |
| C10 | C11 | 1.521217 |
| C11 | C15 | 1.473528 |
| C11 | H33 | 1.083998 |
| C12 | H36 | 1.087360 |
| C12 | H34 | 1.091017 |
| C12 | H35 | 1.091431 |
| C13 | H39 | 1.091687 |
| C13 | H37 | 1.091471 |
| C13 | H38 | 1.090405 |
| C14 | H40 | 1.080708 |
| C14 | C16 | 1.329403 |
| C16 | C18 | 1.496500 |
| C17 | C19 | 1.507441 |
| C17 | H41 | 1.094105 |
| C17 | C20 | 1.469748 |
| C19 | C22 | 1.386903 |
| C19 | C21 | 1.391226 |
| C21 | C23 | 1.387094 |
| C21 | H42 | 1.084161 |
| C22 | C24 | 1.388297 |
| C22 | H43 | 1.082593 |
| C23 | C25 | 1.390973 |
| C24 | H44 | 1.081922 |
| C24 | C25 | 1.383546 |
| C25 | H45 | 1.082753 |
| C26 | C27 | 1.387722 |
| C26 | C28 | 1.389634 |
| C27 | H46 | 1.082939 |
| C27 | C29 | 1.387522 |
| C28 | H47 | 1.083153 |
| C28 | C30 | 1.387850 |
| C29 | C31 | 1.388040 |
| C29 | H48 | 1.082510 |
| C30 | H49 | 1.082434 |
| C30 | C31 | 1.388694 |
| C31 | H50 | 1.082032 |
Solvation input
| CPCM Dielectric | -0.03372418Eh |
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 | -1928.18828757 | Eh |
| Nuclear Repulsion | 3063.40793297 | Eh |
| Electronic Energy | -4991.59622054 | Eh |
| One Electron Energy | -8734.18094505 | Eh |
| Two Electron Energy | 3742.58472451 | Eh |
| Potential Energy | -3849.77902200 | Eh |
| Kinetic Energy | 1921.59073443 | Eh |
| Virial Ratio | 2.00343338 | |
| Dispersion correction | -0.023794218 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.03728 | -31.22144 | 1.81584 |
| y | -15.86381 | 16.82009 | 0.95629 |
| z | 35.83432 | -32.86731 | 2.96701 |
| μ [Debye] | 9.16984 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18828757 | Eh |
| Final Single Point Energy | -1928.21208179 | |
| CPCM Dielectric | -0.03372418 | Eh |
| Nuclear Repulsion | 3063.40793297 | Eh |
| Dispersion correction | -0.023794218 | Eh |
Report data
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