GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456469 |
| 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 | 1.729325 |
| F2 | C18 | 1.332471 |
| F3 | C18 | 1.337179 |
| F4 | C18 | 1.337874 |
| O5 | C17 | 1.427498 |
| O5 | C15 | 1.343465 |
| O6 | C15 | 1.204053 |
| O7 | C26 | 1.369949 |
| O7 | C23 | 1.364173 |
| N8 | C20 | 1.147972 |
| C9 | C13 | 1.509357 |
| C9 | C10 | 1.502850 |
| C9 | C12 | 1.508534 |
| C9 | C11 | 1.514325 |
| C10 | H32 | 1.083382 |
| C10 | C14 | 1.463818 |
| C10 | C11 | 1.525007 |
| C11 | C15 | 1.472461 |
| C11 | H33 | 1.083636 |
| C12 | H35 | 1.091248 |
| C12 | H36 | 1.086624 |
| C12 | H34 | 1.091340 |
| C13 | H38 | 1.090429 |
| C13 | H37 | 1.091484 |
| C13 | H39 | 1.091529 |
| C14 | H40 | 1.080868 |
| C14 | C16 | 1.328893 |
| C16 | C18 | 1.495989 |
| C17 | C19 | 1.508749 |
| C17 | H41 | 1.094199 |
| C17 | C20 | 1.463256 |
| C19 | C22 | 1.391214 |
| C19 | C21 | 1.386408 |
| C21 | H42 | 1.082955 |
| C21 | C23 | 1.389138 |
| C22 | H43 | 1.083293 |
| C22 | C24 | 1.385162 |
| C23 | C25 | 1.386276 |
| C24 | H44 | 1.081972 |
| C24 | C25 | 1.387740 |
| C25 | H45 | 1.082739 |
| C26 | C27 | 1.390666 |
| C26 | C28 | 1.387533 |
| C27 | H46 | 1.082991 |
| C27 | C29 | 1.387410 |
| C28 | H47 | 1.082914 |
| C28 | C30 | 1.387417 |
| C29 | C31 | 1.388328 |
| C29 | H48 | 1.082659 |
| C30 | C31 | 1.387976 |
| C30 | H49 | 1.082381 |
| C31 | H50 | 1.081994 |
Solvation input
| CPCM Dielectric | -0.03098067Eh |
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 | -1928.18707617 | Eh |
| Nuclear Repulsion | 3205.46648080 | Eh |
| Electronic Energy | -5133.65355697 | Eh |
| One Electron Energy | -9017.53455652 | Eh |
| Two Electron Energy | 3883.88099955 | Eh |
| Potential Energy | -3849.80296280 | Eh |
| Kinetic Energy | 1921.61588663 | Eh |
| Virial Ratio | 2.00341962 | |
| Dispersion correction | -0.026786059 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.57008 | -29.37297 | 0.19711 |
| y | -26.89545 | 25.77171 | -1.12374 |
| z | -17.05025 | 14.90889 | -2.14136 |
| μ [Debye] | 6.16723 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18707617 | Eh |
| Final Single Point Energy | -1928.21386223 | |
| CPCM Dielectric | -0.03098067 | Eh |
| Nuclear Repulsion | 3205.4664808 | Eh |
| Dispersion correction | -0.026786059 | Eh |
Report data
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