GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF98_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456492 |
| 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 | 1.729148 |
| F2 | C18 | 1.332591 |
| F3 | C18 | 1.337764 |
| F4 | C18 | 1.337152 |
| O5 | C15 | 1.343250 |
| O5 | C17 | 1.423158 |
| O6 | C15 | 1.203959 |
| O7 | C26 | 1.371510 |
| O7 | C23 | 1.361363 |
| N8 | C20 | 1.148268 |
| C9 | C11 | 1.513823 |
| C9 | C13 | 1.509100 |
| C9 | C12 | 1.508146 |
| C9 | C10 | 1.504163 |
| C10 | H32 | 1.083337 |
| C10 | C14 | 1.463063 |
| C10 | C11 | 1.523855 |
| C11 | H33 | 1.083324 |
| C11 | C15 | 1.472273 |
| C12 | H35 | 1.086389 |
| C12 | H36 | 1.091256 |
| C12 | H34 | 1.091823 |
| C13 | H39 | 1.091896 |
| C13 | H37 | 1.091415 |
| C13 | H38 | 1.090438 |
| C14 | H40 | 1.081010 |
| C14 | C16 | 1.328097 |
| C16 | C18 | 1.495106 |
| C17 | H41 | 1.094929 |
| C17 | C19 | 1.510633 |
| C17 | C20 | 1.464104 |
| C19 | C22 | 1.385880 |
| C19 | C21 | 1.390797 |
| C21 | H42 | 1.083825 |
| C21 | C23 | 1.387264 |
| C22 | H43 | 1.082275 |
| C22 | C24 | 1.388466 |
| C23 | C25 | 1.391033 |
| C24 | C25 | 1.383650 |
| C24 | H44 | 1.081897 |
| C25 | H45 | 1.082765 |
| C26 | C27 | 1.386310 |
| C26 | C28 | 1.389728 |
| C27 | H46 | 1.082836 |
| C27 | C29 | 1.388298 |
| C28 | H47 | 1.083564 |
| C28 | C30 | 1.387001 |
| C29 | H48 | 1.082377 |
| C29 | C31 | 1.387496 |
| C30 | C31 | 1.389054 |
| C30 | H49 | 1.082592 |
| C31 | H50 | 1.082096 |
Solvation input
| CPCM Dielectric | -0.03214708Eh |
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 | -1928.18712634 | Eh |
| Nuclear Repulsion | 3171.81738951 | Eh |
| Electronic Energy | -5100.00451585 | Eh |
| One Electron Energy | -8950.04354353 | Eh |
| Two Electron Energy | 3850.03902768 | Eh |
| Potential Energy | -3849.81035101 | Eh |
| Kinetic Energy | 1921.62322466 | Eh |
| Virial Ratio | 2.00341581 | |
| Dispersion correction | -0.026687221 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.10725 | -11.79871 | -0.69146 |
| y | -38.74331 | 38.25329 | -0.49002 |
| z | 32.30806 | -30.42344 | 1.88462 |
| μ [Debye] | 5.25238 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18712634 | Eh |
| Final Single Point Energy | -1928.21381356 | |
| CPCM Dielectric | -0.03214708 | Eh |
| Nuclear Repulsion | 3171.81738951 | Eh |
| Dispersion correction | -0.026687221 | Eh |
Report data
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