GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF237_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456382 |
| 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 | 1.728668 |
| F2 | C18 | 1.332694 |
| F3 | C18 | 1.338941 |
| F4 | C18 | 1.336020 |
| O5 | C17 | 1.422682 |
| O5 | C15 | 1.345983 |
| O6 | C15 | 1.202225 |
| O7 | C23 | 1.359867 |
| O7 | C26 | 1.372386 |
| N8 | C20 | 1.148660 |
| C9 | C13 | 1.511312 |
| C9 | C12 | 1.509451 |
| C9 | C10 | 1.507143 |
| C9 | C11 | 1.499569 |
| C10 | H32 | 1.082972 |
| C10 | C14 | 1.463331 |
| C10 | C11 | 1.537798 |
| C11 | H33 | 1.083998 |
| C11 | C15 | 1.473514 |
| C12 | H35 | 1.085023 |
| C12 | H36 | 1.090735 |
| C12 | H34 | 1.090603 |
| C13 | H39 | 1.091325 |
| C13 | H38 | 1.090488 |
| C13 | H37 | 1.091150 |
| C14 | C16 | 1.328703 |
| C14 | H40 | 1.082380 |
| C16 | C18 | 1.496243 |
| C17 | C19 | 1.512761 |
| C17 | H41 | 1.093080 |
| C17 | C20 | 1.466353 |
| C19 | C22 | 1.392978 |
| C19 | C21 | 1.383913 |
| C21 | C23 | 1.391904 |
| C21 | H42 | 1.083436 |
| C22 | C24 | 1.383378 |
| C22 | H43 | 1.082723 |
| C23 | C25 | 1.387779 |
| C24 | C25 | 1.388612 |
| C24 | H44 | 1.082074 |
| C25 | H45 | 1.081678 |
| C26 | C27 | 1.388561 |
| C26 | C28 | 1.385663 |
| C27 | H46 | 1.083132 |
| C27 | C29 | 1.386941 |
| C28 | H47 | 1.082793 |
| C28 | C30 | 1.388509 |
| C29 | C31 | 1.389089 |
| C29 | H48 | 1.082377 |
| C30 | H49 | 1.082322 |
| C30 | C31 | 1.387496 |
| C31 | H50 | 1.082115 |
Solvation input
| CPCM Dielectric | -0.03233981Eh |
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 | -1928.18312171 | Eh |
| Nuclear Repulsion | 3348.93417789 | Eh |
| Electronic Energy | -5277.11729960 | Eh |
| One Electron Energy | -9305.87999591 | Eh |
| Two Electron Energy | 4028.76269631 | Eh |
| Potential Energy | -3849.80858593 | Eh |
| Kinetic Energy | 1921.62546422 | Eh |
| Virial Ratio | 2.00341256 | |
| Dispersion correction | -0.029210937 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.87707 | -13.52700 | -0.64993 |
| y | 6.75407 | -5.61275 | 1.14132 |
| z | -8.64299 | 10.78539 | 2.14241 |
| μ [Debye] | 6.38741 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18312171 | Eh |
| Final Single Point Energy | -1928.21233265 | |
| CPCM Dielectric | -0.03233981 | Eh |
| Nuclear Repulsion | 3348.93417789 | Eh |
| Dispersion correction | -0.029210937 | Eh |
Report data
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