GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF40_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456559 |
| 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 | 1.728399 |
| F2 | C18 | 1.332815 |
| F3 | C18 | 1.337881 |
| F4 | C18 | 1.337240 |
| O5 | C15 | 1.344085 |
| O5 | C17 | 1.427366 |
| O6 | C15 | 1.204836 |
| O7 | C26 | 1.374870 |
| O7 | C23 | 1.368970 |
| N8 | C20 | 1.149690 |
| C9 | C11 | 1.514818 |
| C9 | C12 | 1.508388 |
| C9 | C10 | 1.503978 |
| C9 | C13 | 1.509005 |
| C10 | C11 | 1.519836 |
| C10 | H32 | 1.083565 |
| C10 | C14 | 1.463343 |
| C11 | C15 | 1.472758 |
| C11 | H33 | 1.083722 |
| C12 | H35 | 1.090745 |
| C12 | H34 | 1.087225 |
| C12 | H36 | 1.090576 |
| C13 | H39 | 1.090958 |
| C13 | H38 | 1.089953 |
| C13 | H37 | 1.090911 |
| C14 | C16 | 1.327811 |
| C14 | H40 | 1.080341 |
| C16 | C18 | 1.493602 |
| C17 | C20 | 1.462249 |
| C17 | H41 | 1.094696 |
| C17 | C19 | 1.509174 |
| C19 | C22 | 1.390956 |
| C19 | C21 | 1.385793 |
| C21 | H42 | 1.082830 |
| C21 | C23 | 1.388356 |
| C22 | H43 | 1.083023 |
| C22 | C24 | 1.385293 |
| C23 | C25 | 1.385949 |
| C24 | H44 | 1.081549 |
| C24 | C25 | 1.387928 |
| C25 | H45 | 1.082289 |
| C26 | C27 | 1.387359 |
| C26 | C28 | 1.390121 |
| C27 | H46 | 1.082675 |
| C27 | C29 | 1.387679 |
| C28 | C30 | 1.387692 |
| C28 | H47 | 1.082878 |
| C29 | H48 | 1.082023 |
| C29 | C31 | 1.388201 |
| C30 | C31 | 1.388456 |
| C30 | H49 | 1.082213 |
| C31 | H50 | 1.081720 |
Solvation input
| CPCM Dielectric | -0.03705335Eh |
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 | -1928.17256450 | Eh |
| Nuclear Repulsion | 3245.42729229 | Eh |
| Electronic Energy | -5173.59985679 | Eh |
| One Electron Energy | -9097.57402754 | Eh |
| Two Electron Energy | 3923.97417075 | Eh |
| Potential Energy | -3849.78987590 | Eh |
| Kinetic Energy | 1921.61731140 | Eh |
| Virial Ratio | 2.00341132 | |
| Dispersion correction | -0.027728925 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.14072 | -31.84068 | 0.30003 |
| y | -12.46304 | 12.55114 | 0.08811 |
| z | -16.82706 | 14.76322 | -2.06384 |
| μ [Debye] | 5.30575 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.1725645 | Eh |
| Final Single Point Energy | -1928.20029342 | |
| CPCM Dielectric | -0.03705335 | Eh |
| Nuclear Repulsion | 3245.42729229 | Eh |
| Dispersion correction | -0.027728925 | Eh |
Report data
This HTML file
