GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF272_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456395 |
| 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 | 1.725852 |
| F2 | C18 | 1.337467 |
| F3 | C18 | 1.331168 |
| F4 | C18 | 1.336673 |
| O5 | C15 | 1.345536 |
| O5 | C17 | 1.419503 |
| O6 | C15 | 1.203383 |
| O7 | C26 | 1.369513 |
| O7 | C23 | 1.363944 |
| N8 | C20 | 1.148403 |
| C9 | C10 | 1.486690 |
| C9 | C12 | 1.507950 |
| C9 | C13 | 1.510480 |
| C9 | C11 | 1.522279 |
| C10 | C14 | 1.477913 |
| C10 | H32 | 1.087222 |
| C10 | C11 | 1.521706 |
| C11 | H33 | 1.083072 |
| C11 | C15 | 1.470274 |
| C12 | H36 | 1.086765 |
| C12 | H34 | 1.091604 |
| C12 | H35 | 1.091655 |
| C13 | H37 | 1.091558 |
| C13 | H38 | 1.090715 |
| C13 | H39 | 1.091582 |
| C14 | H40 | 1.084140 |
| C14 | C16 | 1.325149 |
| C16 | C18 | 1.495362 |
| C17 | H41 | 1.095454 |
| C17 | C19 | 1.511772 |
| C17 | C20 | 1.464487 |
| C19 | C22 | 1.387000 |
| C19 | C21 | 1.388229 |
| C21 | C23 | 1.387658 |
| C21 | H42 | 1.083894 |
| C22 | C24 | 1.387166 |
| C22 | H43 | 1.082560 |
| C23 | C25 | 1.388460 |
| C24 | H44 | 1.081974 |
| C24 | C25 | 1.385365 |
| C25 | H45 | 1.082721 |
| C26 | C28 | 1.390012 |
| C26 | C27 | 1.387257 |
| C27 | H46 | 1.082900 |
| C27 | C29 | 1.387914 |
| C28 | H47 | 1.083200 |
| C28 | C30 | 1.387291 |
| C29 | C31 | 1.387837 |
| C29 | H48 | 1.082422 |
| C30 | C31 | 1.388724 |
| C30 | H49 | 1.082591 |
| C31 | H50 | 1.082002 |
Solvation input
| CPCM Dielectric | -0.03357818Eh |
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 | -1928.18403111 | Eh |
| Nuclear Repulsion | 3284.35803904 | Eh |
| Electronic Energy | -5212.54207016 | Eh |
| One Electron Energy | -9175.85664901 | Eh |
| Two Electron Energy | 3963.31457885 | Eh |
| Potential Energy | -3849.82092163 | Eh |
| Kinetic Energy | 1921.63689052 | Eh |
| Virial Ratio | 2.00340706 | |
| Dispersion correction | -0.028814249 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.73784 | 5.13295 | -1.60489 |
| y | -32.95111 | 33.26815 | 0.31705 |
| z | 36.99252 | -34.60219 | 2.39033 |
| μ [Debye] | 7.36239 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18403111 | Eh |
| Final Single Point Energy | -1928.21284536 | |
| CPCM Dielectric | -0.03357818 | Eh |
| Nuclear Repulsion | 3284.35803904 | Eh |
| Dispersion correction | -0.028814249 | Eh |
Report data
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