GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF48_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456462 |
| 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 | 1.729967 |
| F2 | C18 | 1.336700 |
| F3 | C18 | 1.333133 |
| F4 | C18 | 1.338351 |
| O5 | C15 | 1.343979 |
| O5 | C17 | 1.424934 |
| O6 | C15 | 1.203133 |
| O7 | C26 | 1.369450 |
| O7 | C23 | 1.363502 |
| N8 | C20 | 1.148137 |
| C9 | C12 | 1.508321 |
| C9 | C10 | 1.505706 |
| C9 | C11 | 1.514055 |
| C9 | C13 | 1.508695 |
| C10 | C14 | 1.464346 |
| C10 | H32 | 1.083426 |
| C10 | C11 | 1.519796 |
| C11 | C15 | 1.473978 |
| C11 | H33 | 1.083988 |
| C12 | H34 | 1.091297 |
| C12 | H36 | 1.087728 |
| C12 | H35 | 1.091654 |
| C13 | H38 | 1.090389 |
| C13 | H39 | 1.091480 |
| C13 | H37 | 1.091507 |
| C14 | C16 | 1.328883 |
| C14 | H40 | 1.080590 |
| C16 | C18 | 1.495713 |
| C17 | C20 | 1.463604 |
| C17 | H41 | 1.094649 |
| C17 | C19 | 1.510535 |
| C19 | C22 | 1.390561 |
| C19 | C21 | 1.386008 |
| C21 | H42 | 1.083012 |
| C21 | C23 | 1.389165 |
| C22 | H43 | 1.083269 |
| C22 | C24 | 1.385670 |
| C23 | C25 | 1.387034 |
| C24 | H44 | 1.081970 |
| C24 | C25 | 1.387371 |
| C25 | H45 | 1.082798 |
| C26 | C27 | 1.387782 |
| C26 | C28 | 1.390133 |
| C27 | H46 | 1.082935 |
| C27 | C29 | 1.387313 |
| C28 | H47 | 1.082654 |
| C28 | C30 | 1.387425 |
| C29 | H48 | 1.082359 |
| C29 | C31 | 1.388169 |
| C30 | C31 | 1.388318 |
| C30 | H49 | 1.082672 |
| C31 | H50 | 1.081953 |
Solvation input
| CPCM Dielectric | -0.03119697Eh |
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 | -1928.18686862 | Eh |
| Nuclear Repulsion | 3205.68005669 | Eh |
| Electronic Energy | -5133.86692531 | Eh |
| One Electron Energy | -9018.03652515 | Eh |
| Two Electron Energy | 3884.16959984 | Eh |
| Potential Energy | -3849.80024713 | Eh |
| Kinetic Energy | 1921.61337851 | Eh |
| Virial Ratio | 2.00342082 | |
| Dispersion correction | -0.026582530 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.13459 | -33.73791 | 0.39667 |
| y | -13.53537 | 13.59468 | 0.05931 |
| z | -12.12944 | 10.36055 | -1.76889 |
| μ [Debye] | 4.61029 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18686862 | Eh |
| Final Single Point Energy | -1928.21345115 | |
| CPCM Dielectric | -0.03119697 | Eh |
| Nuclear Repulsion | 3205.68005669 | Eh |
| Dispersion correction | -0.026582530 | Eh |
Report data
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