GENERAL INFO
| Title: | Cyfluthrin_beta_CONF308_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455551 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H18Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.719282 |
| Cl2 | C15 | 1.719482 |
| F3 | C23 | 1.335094 |
| O4 | C14 | 1.344489 |
| O4 | C16 | 1.425785 |
| O5 | C14 | 1.204558 |
| O6 | C21 | 1.359044 |
| O6 | C24 | 1.371835 |
| N7 | C18 | 1.148206 |
| C8 | C11 | 1.508317 |
| C8 | C9 | 1.488279 |
| C8 | C12 | 1.509057 |
| C8 | C10 | 1.524768 |
| C9 | C13 | 1.478997 |
| C9 | H30 | 1.087465 |
| C9 | C10 | 1.513754 |
| C10 | C14 | 1.469616 |
| C10 | H31 | 1.083988 |
| C11 | H34 | 1.091494 |
| C11 | H32 | 1.087271 |
| C11 | H33 | 1.091498 |
| C12 | H35 | 1.091170 |
| C12 | H36 | 1.090564 |
| C12 | H37 | 1.091816 |
| C13 | C15 | 1.324939 |
| C13 | H38 | 1.084255 |
| C16 | H39 | 1.094317 |
| C16 | C17 | 1.506784 |
| C16 | C18 | 1.464503 |
| C17 | C19 | 1.391937 |
| C17 | C20 | 1.386724 |
| C19 | C21 | 1.381861 |
| C19 | H40 | 1.084372 |
| C20 | C22 | 1.387358 |
| C20 | H41 | 1.081817 |
| C21 | C23 | 1.392114 |
| C22 | H42 | 1.082129 |
| C22 | C23 | 1.376225 |
| C24 | C25 | 1.388056 |
| C24 | C26 | 1.388121 |
| C25 | H43 | 1.083173 |
| C25 | C27 | 1.388773 |
| C26 | C28 | 1.386300 |
| C26 | H44 | 1.083040 |
| C27 | C29 | 1.387167 |
| C27 | H45 | 1.082529 |
| C28 | C29 | 1.389071 |
| C28 | H46 | 1.082423 |
| C29 | H47 | 1.082112 |
Solvation input
| CPCM Dielectric | -0.03010992Eh |
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 | -2149.93718733 | Eh |
| Nuclear Repulsion | 2890.12930889 | Eh |
| Electronic Energy | -5040.06649623 | Eh |
| One Electron Energy | -8693.82846935 | Eh |
| Two Electron Energy | 3653.76197313 | Eh |
| Potential Energy | -4293.41984376 | Eh |
| Kinetic Energy | 2143.48265643 | Eh |
| Virial Ratio | 2.00301124 | |
| Dispersion correction | -0.024342057 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.34735 | -4.61823 | -0.27087 |
| y | -19.51073 | 19.94811 | 0.43737 |
| z | -24.03503 | 21.96285 | -2.07218 |
| μ [Debye] | 5.42696 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93718733 | Eh |
| Final Single Point Energy | -2149.96152939 | |
| CPCM Dielectric | -0.03010992 | Eh |
| Nuclear Repulsion | 2890.12930889 | Eh |
| Dispersion correction | -0.024342057 | Eh |
Report data
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