GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF75_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456479 |
| 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 | 1.724771 |
| F2 | C18 | 1.336225 |
| F3 | C18 | 1.337901 |
| F4 | C18 | 1.331611 |
| O5 | C17 | 1.422022 |
| O5 | C15 | 1.344254 |
| O6 | C15 | 1.203800 |
| O7 | C23 | 1.362374 |
| O7 | C26 | 1.367034 |
| N8 | C20 | 1.148910 |
| C9 | C12 | 1.507700 |
| C9 | C10 | 1.486777 |
| C9 | C13 | 1.509894 |
| C9 | C11 | 1.522290 |
| C10 | H32 | 1.086938 |
| C10 | C14 | 1.477086 |
| C10 | C11 | 1.523846 |
| C11 | H33 | 1.083156 |
| C11 | C15 | 1.470572 |
| C12 | H36 | 1.087164 |
| C12 | H34 | 1.091793 |
| C12 | H35 | 1.091094 |
| C13 | H38 | 1.090609 |
| C13 | H37 | 1.091663 |
| C13 | H39 | 1.091295 |
| C14 | H40 | 1.083730 |
| C14 | C16 | 1.324546 |
| C16 | C18 | 1.495506 |
| C17 | H41 | 1.092571 |
| C17 | C20 | 1.467032 |
| C17 | C19 | 1.511124 |
| C19 | C22 | 1.391137 |
| C19 | C21 | 1.387213 |
| C21 | C23 | 1.389397 |
| C21 | H42 | 1.082726 |
| C22 | H43 | 1.082984 |
| C22 | C24 | 1.384972 |
| C23 | C25 | 1.388441 |
| C24 | H44 | 1.082009 |
| C24 | C25 | 1.386581 |
| C25 | H45 | 1.082271 |
| C26 | C28 | 1.389082 |
| C26 | C27 | 1.389678 |
| C27 | C29 | 1.387527 |
| C27 | H46 | 1.081488 |
| C28 | C30 | 1.386680 |
| C28 | H47 | 1.082993 |
| C29 | H48 | 1.082494 |
| C29 | C31 | 1.387736 |
| C30 | H49 | 1.082442 |
| C30 | C31 | 1.388080 |
| C31 | H50 | 1.081954 |
Solvation input
| CPCM Dielectric | -0.03425068Eh |
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 | -1928.18179538 | Eh |
| Nuclear Repulsion | 3437.29555809 | Eh |
| Electronic Energy | -5365.47735346 | Eh |
| One Electron Energy | -9483.72704116 | Eh |
| Two Electron Energy | 4118.24968769 | Eh |
| Potential Energy | -3849.81320465 | Eh |
| Kinetic Energy | 1921.63140927 | Eh |
| Virial Ratio | 2.00340876 | |
| Dispersion correction | -0.031076727 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.75418 | -9.05605 | -0.30187 |
| y | 13.83963 | -12.08857 | 1.75106 |
| z | 3.68281 | -0.73738 | 2.94543 |
| μ [Debye] | 8.74354 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18179538 | Eh |
| Final Single Point Energy | -1928.2128721 | |
| CPCM Dielectric | -0.03425068 | Eh |
| Nuclear Repulsion | 3437.29555809 | Eh |
| Dispersion correction | -0.031076727 | Eh |
Report data
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