GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF262_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456393 |
| 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 | 1.729764 |
| F2 | C18 | 1.338050 |
| F3 | C18 | 1.336933 |
| F4 | C18 | 1.331814 |
| O5 | C17 | 1.420212 |
| O5 | C15 | 1.344122 |
| O6 | C15 | 1.203471 |
| O7 | C26 | 1.370860 |
| O7 | C23 | 1.361686 |
| N8 | C20 | 1.148429 |
| C9 | C13 | 1.510145 |
| C9 | C10 | 1.504155 |
| C9 | C11 | 1.513961 |
| C9 | C12 | 1.508040 |
| C10 | H32 | 1.083374 |
| C10 | C14 | 1.464088 |
| C10 | C11 | 1.525898 |
| C11 | C15 | 1.472745 |
| C11 | H33 | 1.083496 |
| C12 | H35 | 1.091464 |
| C12 | H34 | 1.091012 |
| C12 | H36 | 1.086336 |
| C13 | H39 | 1.091486 |
| C13 | H38 | 1.090465 |
| C13 | H37 | 1.091316 |
| C14 | H40 | 1.081209 |
| C14 | C16 | 1.329178 |
| C16 | C18 | 1.496280 |
| C17 | C19 | 1.511906 |
| C17 | C20 | 1.464463 |
| C17 | H41 | 1.095099 |
| C19 | C21 | 1.385041 |
| C19 | C22 | 1.390198 |
| C21 | C23 | 1.389037 |
| C21 | H42 | 1.083588 |
| C22 | C24 | 1.385574 |
| C22 | H43 | 1.082586 |
| C23 | C25 | 1.389095 |
| C24 | C25 | 1.387502 |
| C24 | H44 | 1.081991 |
| C25 | H45 | 1.082394 |
| C26 | C28 | 1.389524 |
| C26 | C27 | 1.386547 |
| C27 | H46 | 1.082933 |
| C27 | C29 | 1.388270 |
| C28 | C30 | 1.386951 |
| C28 | H47 | 1.083101 |
| C29 | C31 | 1.387686 |
| C29 | H48 | 1.082407 |
| C30 | C31 | 1.389095 |
| C30 | H49 | 1.082424 |
| C31 | H50 | 1.082073 |
Solvation input
| CPCM Dielectric | -0.03176353Eh |
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 | -1928.18763973 | Eh |
| Nuclear Repulsion | 3053.99533101 | Eh |
| Electronic Energy | -4982.18297074 | Eh |
| One Electron Energy | -8715.00249308 | Eh |
| Two Electron Energy | 3732.81952234 | Eh |
| Potential Energy | -3849.79943066 | Eh |
| Kinetic Energy | 1921.61179093 | Eh |
| Virial Ratio | 2.00342205 | |
| Dispersion correction | -0.024408487 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.35483 | -39.99487 | 1.35996 |
| y | -37.33643 | 35.97976 | -1.35667 |
| z | -4.74508 | 2.88317 | -1.86191 |
| μ [Debye] | 6.79984 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18763973 | Eh |
| Final Single Point Energy | -1928.21204822 | |
| CPCM Dielectric | -0.03176353 | Eh |
| Nuclear Repulsion | 3053.99533101 | Eh |
| Dispersion correction | -0.024408487 | Eh |
Report data
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