GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456421 |
| 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 | 1.728023 |
| F2 | C18 | 1.337118 |
| F3 | C18 | 1.331728 |
| F4 | C18 | 1.338368 |
| O5 | C17 | 1.421149 |
| O5 | C15 | 1.346007 |
| O6 | C15 | 1.202294 |
| O7 | C23 | 1.363757 |
| O7 | C26 | 1.369378 |
| N8 | C20 | 1.148448 |
| C9 | C13 | 1.511579 |
| C9 | C12 | 1.509710 |
| C9 | C10 | 1.505217 |
| C9 | C11 | 1.501117 |
| C10 | C14 | 1.462672 |
| C10 | H32 | 1.083122 |
| C10 | C11 | 1.536531 |
| C11 | H33 | 1.083871 |
| C11 | C15 | 1.474091 |
| C12 | H35 | 1.090955 |
| C12 | H34 | 1.091131 |
| C12 | H36 | 1.085228 |
| C13 | H37 | 1.091240 |
| C13 | H38 | 1.090742 |
| C13 | H39 | 1.091328 |
| C14 | H40 | 1.082195 |
| C14 | C16 | 1.328596 |
| C16 | C18 | 1.495622 |
| C17 | C19 | 1.513859 |
| C17 | C20 | 1.466817 |
| C17 | H41 | 1.093303 |
| C19 | C22 | 1.391937 |
| C19 | C21 | 1.385344 |
| C21 | H42 | 1.083251 |
| C21 | C23 | 1.390165 |
| C22 | H43 | 1.082739 |
| C22 | C24 | 1.384601 |
| C23 | C25 | 1.386062 |
| C24 | H44 | 1.081710 |
| C24 | C25 | 1.387115 |
| C25 | H45 | 1.082543 |
| C26 | C27 | 1.387341 |
| C26 | C28 | 1.389859 |
| C27 | C29 | 1.387416 |
| C27 | H46 | 1.082813 |
| C28 | H47 | 1.083080 |
| C28 | C30 | 1.387217 |
| C29 | H48 | 1.082301 |
| C29 | C31 | 1.387746 |
| C30 | H49 | 1.082283 |
| C30 | C31 | 1.388406 |
| C31 | H50 | 1.081973 |
Solvation input
| CPCM Dielectric | -0.03241426Eh |
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 | -1928.18366084 | Eh |
| Nuclear Repulsion | 3371.08105995 | Eh |
| Electronic Energy | -5299.26472079 | Eh |
| One Electron Energy | -9349.94285989 | Eh |
| Two Electron Energy | 4050.67813910 | Eh |
| Potential Energy | -3849.81343145 | Eh |
| Kinetic Energy | 1921.62977061 | Eh |
| Virial Ratio | 2.00341059 | |
| Dispersion correction | -0.029606793 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.59293 | -9.57754 | 0.01539 |
| y | 9.37763 | -7.22936 | 2.14828 |
| z | -27.49456 | 28.46514 | 0.97058 |
| μ [Debye] | 5.99205 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18366084 | Eh |
| Final Single Point Energy | -1928.21326763 | |
| CPCM Dielectric | -0.03241426 | Eh |
| Nuclear Repulsion | 3371.08105995 | Eh |
| Dispersion correction | -0.029606793 | Eh |
Report data
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