GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF33_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456550 |
| 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 | 1.727458 |
| F2 | C18 | 1.338877 |
| F3 | C18 | 1.335359 |
| F4 | C18 | 1.332962 |
| O5 | C17 | 1.422210 |
| O5 | C15 | 1.348852 |
| O6 | C15 | 1.203946 |
| O7 | C23 | 1.367459 |
| O7 | C26 | 1.373097 |
| N8 | C20 | 1.150175 |
| C9 | C12 | 1.508416 |
| C9 | C13 | 1.511374 |
| C9 | C10 | 1.505303 |
| C9 | C11 | 1.499358 |
| C10 | C14 | 1.464251 |
| C10 | H32 | 1.082806 |
| C10 | C11 | 1.539320 |
| C11 | C15 | 1.471204 |
| C11 | H33 | 1.083549 |
| C12 | H35 | 1.090799 |
| C12 | H34 | 1.091085 |
| C12 | H36 | 1.085480 |
| C13 | H38 | 1.090848 |
| C13 | H39 | 1.090292 |
| C13 | H37 | 1.091116 |
| C14 | H40 | 1.082423 |
| C14 | C16 | 1.329311 |
| C16 | C18 | 1.497383 |
| C17 | C19 | 1.513553 |
| C17 | H41 | 1.092444 |
| C17 | C20 | 1.465435 |
| C19 | C22 | 1.391836 |
| C19 | C21 | 1.385891 |
| C21 | C23 | 1.389710 |
| C21 | H42 | 1.082807 |
| C22 | H43 | 1.082425 |
| C22 | C24 | 1.384900 |
| C23 | C25 | 1.386148 |
| C24 | H44 | 1.081633 |
| C24 | C25 | 1.386847 |
| C25 | H45 | 1.082190 |
| C26 | C27 | 1.387895 |
| C26 | C28 | 1.389735 |
| C27 | H46 | 1.082680 |
| C27 | C29 | 1.387277 |
| C28 | H47 | 1.082183 |
| C28 | C30 | 1.387766 |
| C29 | H48 | 1.082107 |
| C29 | C31 | 1.388224 |
| C30 | H49 | 1.082078 |
| C30 | C31 | 1.388206 |
| C31 | H50 | 1.081678 |
Solvation input
| CPCM Dielectric | -0.03823502Eh |
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 | -1928.16935354 | Eh |
| Nuclear Repulsion | 3409.14672751 | Eh |
| Electronic Energy | -5337.31608105 | Eh |
| One Electron Energy | -9426.19678043 | Eh |
| Two Electron Energy | 4088.88069938 | Eh |
| Potential Energy | -3849.77434348 | Eh |
| Kinetic Energy | 1921.60498995 | Eh |
| Virial Ratio | 2.00341608 | |
| Dispersion correction | -0.030931668 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.06710 | -11.13928 | -0.07218 |
| y | 12.08531 | -9.70635 | 2.37896 |
| z | -24.01958 | 25.24562 | 1.22604 |
| μ [Debye] | 6.80511 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.16935354 | Eh |
| Final Single Point Energy | -1928.20028521 | |
| CPCM Dielectric | -0.03823502 | Eh |
| Nuclear Repulsion | 3409.14672751 | Eh |
| Dispersion correction | -0.030931668 | Eh |
Report data
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