GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456446 |
| 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 | 1.728483 |
| F2 | C18 | 1.337840 |
| F3 | C18 | 1.336894 |
| F4 | C18 | 1.333064 |
| O5 | C15 | 1.342837 |
| O5 | C17 | 1.427051 |
| O6 | C15 | 1.203761 |
| O7 | C23 | 1.364016 |
| O7 | C26 | 1.370049 |
| N8 | C20 | 1.147954 |
| C9 | C12 | 1.508417 |
| C9 | C11 | 1.515127 |
| C9 | C10 | 1.504073 |
| C9 | C13 | 1.509531 |
| C10 | C11 | 1.521506 |
| C10 | H32 | 1.083716 |
| C10 | C14 | 1.463684 |
| C11 | C15 | 1.473958 |
| C11 | H33 | 1.083880 |
| C12 | H36 | 1.090979 |
| C12 | H35 | 1.087078 |
| C12 | H34 | 1.091062 |
| C13 | H39 | 1.091346 |
| C13 | H37 | 1.091362 |
| C13 | H38 | 1.090364 |
| C14 | C16 | 1.327855 |
| C14 | H40 | 1.080059 |
| C16 | C18 | 1.494643 |
| C17 | C20 | 1.463238 |
| C17 | H41 | 1.094763 |
| C17 | C19 | 1.509851 |
| C19 | C22 | 1.390761 |
| C19 | C21 | 1.385831 |
| C21 | H42 | 1.083013 |
| C21 | C23 | 1.389242 |
| C22 | H43 | 1.083166 |
| C22 | C24 | 1.385229 |
| C23 | C25 | 1.386794 |
| C24 | H44 | 1.081870 |
| C24 | C25 | 1.387376 |
| C25 | H45 | 1.082657 |
| C26 | C28 | 1.387737 |
| C26 | C27 | 1.390361 |
| C27 | H46 | 1.082722 |
| C27 | C29 | 1.387368 |
| C28 | H47 | 1.083088 |
| C28 | C30 | 1.387466 |
| C29 | C31 | 1.388413 |
| C29 | H48 | 1.082712 |
| C30 | H49 | 1.082418 |
| C30 | C31 | 1.388276 |
| C31 | H50 | 1.082023 |
Solvation input
| CPCM Dielectric | -0.03133218Eh |
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 | -1928.18673179 | Eh |
| Nuclear Repulsion | 3229.42952758 | Eh |
| Electronic Energy | -5157.61625937 | Eh |
| One Electron Energy | -9065.57970381 | Eh |
| Two Electron Energy | 3907.96344444 | Eh |
| Potential Energy | -3849.81380969 | Eh |
| Kinetic Energy | 1921.62707790 | Eh |
| Virial Ratio | 2.00341359 | |
| Dispersion correction | -0.027090398 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.90853 | -32.58877 | 0.31976 |
| y | -13.50069 | 13.43294 | -0.06776 |
| z | -15.31474 | 13.33502 | -1.97972 |
| μ [Debye] | 5.10017 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18673179 | Eh |
| Final Single Point Energy | -1928.21382218 | |
| CPCM Dielectric | -0.03133218 | Eh |
| Nuclear Repulsion | 3229.42952758 | Eh |
| Dispersion correction | -0.027090398 | Eh |
Report data
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