GENERAL INFO
| Title: | Cyfluthrin_beta_CONF88_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455597 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H18Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.720947 |
| Cl2 | C15 | 1.722782 |
| F3 | C23 | 1.335107 |
| O4 | C14 | 1.344607 |
| O4 | C16 | 1.425000 |
| O5 | C14 | 1.203380 |
| O6 | C24 | 1.371557 |
| O6 | C21 | 1.358333 |
| N7 | C18 | 1.148437 |
| C8 | C9 | 1.500038 |
| C8 | C11 | 1.508801 |
| C8 | C10 | 1.516875 |
| C8 | C12 | 1.509974 |
| C9 | C13 | 1.467552 |
| C9 | H30 | 1.084128 |
| C9 | C10 | 1.519087 |
| C10 | C14 | 1.472547 |
| C10 | H31 | 1.084001 |
| C11 | H33 | 1.087164 |
| C11 | H34 | 1.091597 |
| C11 | H32 | 1.091401 |
| C12 | H37 | 1.089226 |
| C12 | H36 | 1.091424 |
| C12 | H35 | 1.091545 |
| C13 | C15 | 1.326854 |
| C13 | H38 | 1.083448 |
| C16 | C18 | 1.464336 |
| C16 | C17 | 1.506295 |
| C16 | H39 | 1.093978 |
| C17 | C19 | 1.390346 |
| C17 | C20 | 1.387558 |
| C19 | H40 | 1.084595 |
| C19 | C21 | 1.384309 |
| C20 | H41 | 1.081972 |
| C20 | C22 | 1.386933 |
| C21 | C23 | 1.389562 |
| C22 | H42 | 1.081828 |
| C22 | C23 | 1.377875 |
| C24 | C26 | 1.387513 |
| C24 | C25 | 1.388888 |
| C25 | H43 | 1.082783 |
| C25 | C27 | 1.388005 |
| C26 | H44 | 1.082876 |
| C26 | C28 | 1.387124 |
| C27 | C29 | 1.387856 |
| C27 | H45 | 1.082250 |
| C28 | C29 | 1.388593 |
| C28 | H46 | 1.082296 |
| C29 | H47 | 1.081989 |
Solvation input
| CPCM Dielectric | -0.03132997Eh |
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 | -2149.93915348 | Eh |
| Nuclear Repulsion | 2837.63519648 | Eh |
| Electronic Energy | -4987.57434996 | Eh |
| One Electron Energy | -8588.35479701 | Eh |
| Two Electron Energy | 3600.78044705 | Eh |
| Potential Energy | -4293.40341753 | Eh |
| Kinetic Energy | 2143.46426405 | Eh |
| Virial Ratio | 2.00302076 | |
| Dispersion correction | -0.023047247 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.27006 | -10.18443 | 0.08563 |
| y | -18.08724 | 18.29182 | 0.20458 |
| z | -15.84116 | 14.48263 | -1.35853 |
| μ [Debye] | 3.49881 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93915348 | Eh |
| Final Single Point Energy | -2149.96220073 | |
| CPCM Dielectric | -0.03132997 | Eh |
| Nuclear Repulsion | 2837.63519648 | Eh |
| Dispersion correction | -0.023047247 | Eh |
Report data
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