GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF71_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456583 |
| 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 | 1.728976 |
| F2 | C18 | 1.331464 |
| F3 | C18 | 1.337973 |
| F4 | C18 | 1.338150 |
| O5 | C15 | 1.344788 |
| O5 | C17 | 1.428410 |
| O6 | C15 | 1.205503 |
| O7 | C23 | 1.369543 |
| O7 | C26 | 1.373141 |
| N8 | C20 | 1.150430 |
| C9 | C11 | 1.512417 |
| C9 | C13 | 1.509198 |
| C9 | C10 | 1.503304 |
| C9 | C12 | 1.509000 |
| C10 | C11 | 1.527339 |
| C10 | H32 | 1.083223 |
| C10 | C14 | 1.462559 |
| C11 | H33 | 1.083019 |
| C11 | C15 | 1.471316 |
| C12 | H34 | 1.091222 |
| C12 | H35 | 1.085725 |
| C12 | H36 | 1.090871 |
| C13 | H38 | 1.089982 |
| C13 | H39 | 1.091020 |
| C13 | H37 | 1.090983 |
| C14 | C16 | 1.329149 |
| C14 | H40 | 1.081432 |
| C16 | C18 | 1.494899 |
| C17 | C19 | 1.508490 |
| C17 | H41 | 1.093716 |
| C17 | C20 | 1.462844 |
| C19 | C22 | 1.391596 |
| C19 | C21 | 1.387105 |
| C21 | H42 | 1.082621 |
| C21 | C23 | 1.388436 |
| C22 | H43 | 1.082999 |
| C22 | C24 | 1.385217 |
| C23 | C25 | 1.385610 |
| C24 | H44 | 1.081492 |
| C24 | C25 | 1.387714 |
| C25 | H45 | 1.082432 |
| C26 | C28 | 1.388355 |
| C26 | C27 | 1.390190 |
| C27 | H46 | 1.082754 |
| C27 | C29 | 1.388199 |
| C28 | H47 | 1.082735 |
| C28 | C30 | 1.386911 |
| C29 | H48 | 1.082506 |
| C29 | C31 | 1.388085 |
| C30 | H49 | 1.082085 |
| C30 | C31 | 1.388407 |
| C31 | H50 | 1.081624 |
Solvation input
| CPCM Dielectric | -0.03602733Eh |
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 | -1928.17311290 | Eh |
| Nuclear Repulsion | 3189.41703658 | Eh |
| Electronic Energy | -5117.59014948 | Eh |
| One Electron Energy | -8985.31072739 | Eh |
| Two Electron Energy | 3867.72057791 | Eh |
| Potential Energy | -3849.76611948 | Eh |
| Kinetic Energy | 1921.59300658 | Eh |
| Virial Ratio | 2.00342430 | |
| Dispersion correction | -0.026818832 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.46539 | -25.46600 | -0.00061 |
| y | -36.64033 | 34.81245 | -1.82789 |
| z | -12.71970 | 10.79593 | -1.92377 |
| μ [Debye] | 6.74515 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.1731129 | Eh |
| Final Single Point Energy | -1928.19993173 | |
| CPCM Dielectric | -0.03602733 | Eh |
| Nuclear Repulsion | 3189.41703658 | Eh |
| Dispersion correction | -0.026818832 | Eh |
Report data
This HTML file
