GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF236_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456535 |
| 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 | 1.727303 |
| F2 | C18 | 1.339651 |
| F3 | C18 | 1.335488 |
| F4 | C18 | 1.332568 |
| O5 | C17 | 1.422099 |
| O5 | C15 | 1.348899 |
| O6 | C15 | 1.204039 |
| O7 | C23 | 1.364809 |
| O7 | C26 | 1.378101 |
| N8 | C20 | 1.150189 |
| C9 | C13 | 1.511456 |
| C9 | C12 | 1.509130 |
| C9 | C10 | 1.505637 |
| C9 | C11 | 1.500296 |
| C10 | H32 | 1.082930 |
| C10 | C14 | 1.463836 |
| C10 | C11 | 1.539519 |
| C11 | H33 | 1.083581 |
| C11 | C15 | 1.470466 |
| C12 | H35 | 1.085385 |
| C12 | H36 | 1.090737 |
| C12 | H34 | 1.090766 |
| C13 | H38 | 1.090360 |
| C13 | H37 | 1.090776 |
| C13 | H39 | 1.091074 |
| C14 | C16 | 1.328994 |
| C14 | H40 | 1.082054 |
| C16 | C18 | 1.496771 |
| C17 | H41 | 1.092748 |
| C17 | C20 | 1.466079 |
| C17 | C19 | 1.513927 |
| C19 | C22 | 1.393162 |
| C19 | C21 | 1.383769 |
| C21 | C23 | 1.391621 |
| C21 | H42 | 1.083237 |
| C22 | C24 | 1.383347 |
| C22 | H43 | 1.082187 |
| C23 | C25 | 1.386971 |
| C24 | H44 | 1.081706 |
| C24 | C25 | 1.388758 |
| C25 | H45 | 1.081172 |
| C26 | C27 | 1.387923 |
| C26 | C28 | 1.385074 |
| C27 | H46 | 1.082955 |
| C27 | C29 | 1.386963 |
| C28 | C30 | 1.388959 |
| C28 | H47 | 1.082724 |
| C29 | C31 | 1.389428 |
| C29 | H48 | 1.082025 |
| C30 | C31 | 1.387527 |
| C30 | H49 | 1.082033 |
| C31 | H50 | 1.081813 |
Solvation input
| CPCM Dielectric | -0.03848521Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.16952123 | Eh |
| Nuclear Repulsion | 3359.38182411 | Eh |
| Electronic Energy | -5287.55134534 | Eh |
| One Electron Energy | -9326.98983584 | Eh |
| Two Electron Energy | 4039.43849050 | Eh |
| Potential Energy | -3849.77730475 | Eh |
| Kinetic Energy | 1921.60778352 | Eh |
| Virial Ratio | 2.00341471 | |
| Dispersion correction | -0.029677144 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.96925 | -13.90160 | -0.93235 |
| y | 7.70510 | -6.34332 | 1.36178 |
| z | -6.25602 | 8.54801 | 2.29199 |
| μ [Debye] | 7.17893 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.16952123 | Eh |
| Final Single Point Energy | -1928.19919837 | |
| CPCM Dielectric | -0.03848521 | Eh |
| Nuclear Repulsion | 3359.38182411 | Eh |
| Dispersion correction | -0.029677144 | Eh |
Report data
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