GENERAL INFO
| Title: | Cyfluthrin_beta_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455577 |
| 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 | 1.723100 |
| Cl2 | C15 | 1.722354 |
| F3 | C23 | 1.336100 |
| O4 | C14 | 1.338574 |
| O4 | C16 | 1.419971 |
| O5 | C14 | 1.203892 |
| O6 | C21 | 1.354691 |
| O6 | C24 | 1.373755 |
| N7 | C18 | 1.148764 |
| C8 | C11 | 1.509339 |
| C8 | C12 | 1.509621 |
| C8 | C9 | 1.504365 |
| C8 | C10 | 1.517538 |
| C9 | C10 | 1.514663 |
| C9 | C13 | 1.467807 |
| C9 | H30 | 1.083285 |
| C10 | H31 | 1.084516 |
| C10 | C14 | 1.475419 |
| C11 | H34 | 1.088133 |
| C11 | H32 | 1.091840 |
| C11 | H33 | 1.091553 |
| C12 | H36 | 1.089219 |
| C12 | H35 | 1.091341 |
| C12 | H37 | 1.091615 |
| C13 | H38 | 1.083442 |
| C13 | C15 | 1.326865 |
| C16 | C17 | 1.506431 |
| C16 | C18 | 1.469817 |
| C16 | H39 | 1.094281 |
| C17 | C19 | 1.391430 |
| C17 | C20 | 1.384755 |
| C19 | H40 | 1.083392 |
| C19 | C21 | 1.383339 |
| C20 | H41 | 1.082008 |
| C20 | C22 | 1.388980 |
| C21 | C23 | 1.393048 |
| C22 | H42 | 1.082097 |
| C22 | C23 | 1.375606 |
| C24 | C25 | 1.389197 |
| C24 | C26 | 1.385738 |
| C25 | H43 | 1.083051 |
| C25 | C27 | 1.387033 |
| C26 | H44 | 1.082738 |
| C26 | C28 | 1.388106 |
| C27 | C29 | 1.388943 |
| C27 | H45 | 1.082369 |
| C28 | C29 | 1.387555 |
| C28 | H46 | 1.082328 |
| C29 | H47 | 1.081976 |
Solvation input
| CPCM Dielectric | -0.03531888Eh |
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 | -2149.93706722 | Eh |
| Nuclear Repulsion | 3059.24039807 | Eh |
| Electronic Energy | -5209.17746528 | Eh |
| One Electron Energy | -9030.80615837 | Eh |
| Two Electron Energy | 3821.62869309 | Eh |
| Potential Energy | -4293.39905100 | Eh |
| Kinetic Energy | 2143.46198378 | Eh |
| Virial Ratio | 2.00302085 | |
| Dispersion correction | -0.028007320 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.00518 | 4.73802 | -1.26716 |
| y | 10.43038 | -10.57803 | -0.14766 |
| z | 24.19409 | -24.94449 | -0.75039 |
| μ [Debye] | 3.76203 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93706722 | Eh |
| Final Single Point Energy | -2149.96507454 | |
| CPCM Dielectric | -0.03531888 | Eh |
| Nuclear Repulsion | 3059.24039807 | Eh |
| Dispersion correction | -0.028007320 | Eh |
Report data
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