GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF136_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456321 |
| 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 | 1.730900 |
| F2 | C18 | 1.337519 |
| F3 | C18 | 1.331933 |
| F4 | C18 | 1.337779 |
| O5 | C15 | 1.346608 |
| O5 | C17 | 1.420196 |
| O6 | C15 | 1.202454 |
| O7 | C23 | 1.362581 |
| O7 | C26 | 1.370447 |
| N8 | C20 | 1.148518 |
| C9 | C12 | 1.508730 |
| C9 | C13 | 1.508421 |
| C9 | C10 | 1.506000 |
| C9 | C11 | 1.516092 |
| C10 | C14 | 1.464627 |
| C10 | C11 | 1.518647 |
| C10 | H32 | 1.083366 |
| C11 | C15 | 1.472206 |
| C11 | H33 | 1.084076 |
| C12 | H34 | 1.091708 |
| C12 | H36 | 1.091265 |
| C12 | H35 | 1.087174 |
| C13 | H38 | 1.091448 |
| C13 | H37 | 1.090317 |
| C13 | H39 | 1.091620 |
| C14 | C16 | 1.328984 |
| C14 | H40 | 1.080899 |
| C16 | C18 | 1.495966 |
| C17 | H41 | 1.094942 |
| C17 | C20 | 1.464165 |
| C17 | C19 | 1.512297 |
| C19 | C21 | 1.388712 |
| C19 | C22 | 1.386093 |
| C21 | C23 | 1.386468 |
| C21 | H42 | 1.083881 |
| C22 | H43 | 1.082514 |
| C22 | C24 | 1.387579 |
| C23 | C25 | 1.390808 |
| C24 | H44 | 1.081931 |
| C24 | C25 | 1.385737 |
| C25 | H45 | 1.082492 |
| C26 | C28 | 1.389177 |
| C26 | C27 | 1.386501 |
| C27 | C29 | 1.388019 |
| C27 | H46 | 1.082946 |
| C28 | H47 | 1.083095 |
| C28 | C30 | 1.386904 |
| C29 | H48 | 1.082368 |
| C29 | C31 | 1.387711 |
| C30 | H49 | 1.082368 |
| C30 | C31 | 1.388775 |
| C31 | H50 | 1.081943 |
Solvation input
| CPCM Dielectric | -0.03152500Eh |
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 | -1928.18663128 | Eh |
| Nuclear Repulsion | 3118.75311164 | Eh |
| Electronic Energy | -5046.93974292 | Eh |
| One Electron Energy | -8844.38217481 | Eh |
| Two Electron Energy | 3797.44243189 | Eh |
| Potential Energy | -3849.80381719 | Eh |
| Kinetic Energy | 1921.61718591 | Eh |
| Virial Ratio | 2.00341871 | |
| Dispersion correction | -0.026033056 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.37563 | -14.99934 | -0.62371 |
| y | -53.45948 | 51.64550 | -1.81398 |
| z | 12.22326 | -11.14414 | 1.07912 |
| μ [Debye] | 5.59428 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18663128 | Eh |
| Final Single Point Energy | -1928.21266434 | |
| CPCM Dielectric | -0.031525 | Eh |
| Nuclear Repulsion | 3118.75311164 | Eh |
| Dispersion correction | -0.026033056 | Eh |
Report data
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