GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF186_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456353 |
| 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 | 1.727787 |
| F2 | C18 | 1.339442 |
| F3 | C18 | 1.335998 |
| F4 | C18 | 1.332064 |
| O5 | C17 | 1.418280 |
| O5 | C15 | 1.346581 |
| O6 | C15 | 1.202527 |
| O7 | C23 | 1.361623 |
| O7 | C26 | 1.369801 |
| N8 | C20 | 1.148577 |
| C9 | C11 | 1.501270 |
| C9 | C12 | 1.509647 |
| C9 | C13 | 1.511510 |
| C9 | C10 | 1.505778 |
| C10 | C11 | 1.538515 |
| C10 | C14 | 1.463345 |
| C10 | H32 | 1.083294 |
| C11 | C15 | 1.472713 |
| C11 | H33 | 1.084086 |
| C12 | H36 | 1.085591 |
| C12 | H34 | 1.092066 |
| C12 | H35 | 1.091522 |
| C13 | H37 | 1.091537 |
| C13 | H38 | 1.090575 |
| C13 | H39 | 1.091733 |
| C14 | H40 | 1.081689 |
| C14 | C16 | 1.328376 |
| C16 | C18 | 1.496973 |
| C17 | C20 | 1.467487 |
| C17 | H41 | 1.093041 |
| C17 | C19 | 1.516267 |
| C19 | C21 | 1.386476 |
| C19 | C22 | 1.391633 |
| C21 | H42 | 1.083026 |
| C21 | C23 | 1.390597 |
| C22 | C24 | 1.385302 |
| C22 | H43 | 1.082596 |
| C23 | C25 | 1.387370 |
| C24 | C25 | 1.386100 |
| C24 | H44 | 1.081863 |
| C25 | H45 | 1.082456 |
| C26 | C27 | 1.389759 |
| C26 | C28 | 1.387189 |
| C27 | C29 | 1.387317 |
| C27 | H46 | 1.083122 |
| C28 | H47 | 1.083091 |
| C28 | C30 | 1.387989 |
| C29 | H48 | 1.082376 |
| C29 | C31 | 1.388969 |
| C30 | H49 | 1.082493 |
| C30 | C31 | 1.387786 |
| C31 | H50 | 1.082150 |
Solvation input
| CPCM Dielectric | -0.03288294Eh |
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 | -1928.18383017 | Eh |
| Nuclear Repulsion | 3306.02285330 | Eh |
| Electronic Energy | -5234.20668348 | Eh |
| One Electron Energy | -9220.14828955 | Eh |
| Two Electron Energy | 3985.94160607 | Eh |
| Potential Energy | -3849.79574288 | Eh |
| Kinetic Energy | 1921.61191270 | Eh |
| Virial Ratio | 2.00342000 | |
| Dispersion correction | -0.028373420 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.68955 | -29.75263 | -0.06308 |
| y | 4.74416 | -2.87589 | 1.86826 |
| z | -4.90500 | 6.31608 | 1.41108 |
| μ [Debye] | 5.95320 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18383017 | Eh |
| Final Single Point Energy | -1928.2122036 | |
| CPCM Dielectric | -0.03288294 | Eh |
| Nuclear Repulsion | 3306.0228533 | Eh |
| Dispersion correction | -0.028373420 | Eh |
Report data
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