GENERAL INFO
| Title: | Cyfluthrin_beta_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455570 |
| 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 | 1.720971 |
| Cl2 | C15 | 1.723095 |
| F3 | C23 | 1.336276 |
| O4 | C16 | 1.423542 |
| O4 | C14 | 1.343557 |
| O5 | C14 | 1.203481 |
| O6 | C24 | 1.373467 |
| O6 | C21 | 1.355349 |
| N7 | C18 | 1.148431 |
| C8 | C11 | 1.509475 |
| C8 | C9 | 1.501244 |
| C8 | C10 | 1.517961 |
| C8 | C12 | 1.509073 |
| C9 | H30 | 1.084131 |
| C9 | C13 | 1.467956 |
| C9 | C10 | 1.517465 |
| C10 | C14 | 1.472372 |
| C10 | H31 | 1.084029 |
| C11 | H33 | 1.087521 |
| C11 | H32 | 1.091373 |
| C11 | H34 | 1.092268 |
| C12 | H37 | 1.089055 |
| C12 | H35 | 1.091661 |
| C12 | H36 | 1.091625 |
| C13 | C15 | 1.327101 |
| C13 | H38 | 1.083392 |
| C16 | C17 | 1.509369 |
| C16 | C18 | 1.464469 |
| C16 | H39 | 1.094881 |
| C17 | C19 | 1.391881 |
| C17 | C20 | 1.384695 |
| C19 | H40 | 1.083937 |
| C19 | C21 | 1.384568 |
| C20 | H41 | 1.081931 |
| C20 | C22 | 1.387820 |
| C21 | C23 | 1.392922 |
| C22 | H42 | 1.082107 |
| C22 | C23 | 1.375724 |
| C24 | C26 | 1.386037 |
| C24 | C25 | 1.389125 |
| C25 | H43 | 1.083517 |
| C25 | C27 | 1.387086 |
| C26 | H44 | 1.082753 |
| C26 | C28 | 1.388223 |
| C27 | C29 | 1.388815 |
| C27 | H45 | 1.082473 |
| C28 | H46 | 1.082273 |
| C28 | C29 | 1.387450 |
| C29 | H47 | 1.082067 |
Solvation input
| CPCM Dielectric | -0.03368293Eh |
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 | -2149.93844034 | Eh |
| Nuclear Repulsion | 2952.63417216 | Eh |
| Electronic Energy | -5102.57261250 | Eh |
| One Electron Energy | -8817.80741671 | Eh |
| Two Electron Energy | 3715.23480421 | Eh |
| Potential Energy | -4293.39736597 | Eh |
| Kinetic Energy | 2143.45892563 | Eh |
| Virial Ratio | 2.00302292 | |
| Dispersion correction | -0.025770387 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.57021 | -2.72387 | -1.15366 |
| y | -26.25938 | 25.66352 | -0.59585 |
| z | -7.07429 | 6.17696 | -0.89733 |
| μ [Debye] | 4.01185 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93844034 | Eh |
| Final Single Point Energy | -2149.96421073 | |
| CPCM Dielectric | -0.03368293 | Eh |
| Nuclear Repulsion | 2952.63417216 | Eh |
| Dispersion correction | -0.025770387 | Eh |
Report data
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