GENERAL INFO
| Title: | Cypermethrin_zeta_CONF158_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421104 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.719043 |
| Cl2 | C14 | 1.720209 |
| O3 | C15 | 1.416285 |
| O3 | C13 | 1.349013 |
| O4 | C13 | 1.202402 |
| O5 | C20 | 1.363739 |
| O5 | C23 | 1.369755 |
| N6 | C17 | 1.148177 |
| C7 | C8 | 1.490389 |
| C7 | C9 | 1.525693 |
| C7 | C11 | 1.508634 |
| C7 | C10 | 1.508291 |
| C8 | H29 | 1.087690 |
| C8 | C9 | 1.507471 |
| C8 | C12 | 1.479726 |
| C9 | H30 | 1.084310 |
| C9 | C13 | 1.470726 |
| C10 | H33 | 1.087812 |
| C10 | H31 | 1.091418 |
| C10 | H32 | 1.091282 |
| C11 | H35 | 1.090675 |
| C11 | H36 | 1.091743 |
| C11 | H34 | 1.091241 |
| C12 | H37 | 1.084291 |
| C12 | C14 | 1.325179 |
| C15 | H38 | 1.095966 |
| C15 | C16 | 1.516611 |
| C15 | C17 | 1.465412 |
| C16 | C19 | 1.389921 |
| C16 | C18 | 1.388650 |
| C18 | C20 | 1.389073 |
| C18 | H39 | 1.082031 |
| C19 | H40 | 1.082800 |
| C19 | C21 | 1.386471 |
| C20 | C22 | 1.386845 |
| C21 | H41 | 1.081852 |
| C21 | C22 | 1.384976 |
| C22 | H42 | 1.082293 |
| C23 | C25 | 1.389720 |
| C23 | C24 | 1.387385 |
| C24 | H43 | 1.083000 |
| C24 | C26 | 1.387864 |
| C25 | H44 | 1.083051 |
| C25 | C27 | 1.387199 |
| C26 | H45 | 1.082474 |
| C26 | C28 | 1.387634 |
| C27 | C28 | 1.388707 |
| C27 | H46 | 1.082380 |
| C28 | H47 | 1.082005 |
Solvation input
| CPCM Dielectric | -0.02905518Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68332877 | Eh |
| Nuclear Repulsion | 2827.64272409 | Eh |
| Electronic Energy | -4878.32605286 | Eh |
| One Electron Energy | -8430.37318613 | Eh |
| Two Electron Energy | 3552.04713327 | Eh |
| Potential Energy | -4095.15072824 | Eh |
| Kinetic Energy | 2044.46739947 | Eh |
| Virial Ratio | 2.00304037 | |
| Dispersion correction | -0.027454203 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.92671 | 5.07346 | -1.85326 |
| y | -36.52886 | 34.82252 | -1.70634 |
| z | 13.34956 | -12.36361 | 0.98595 |
| μ [Debye] | 6.87613 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68332877 | Eh |
| Final Single Point Energy | -2050.71078298 | |
| CPCM Dielectric | -0.02905518 | Eh |
| Nuclear Repulsion | 2827.64272409 | Eh |
| Dispersion correction | -0.027454203 | Eh |
Report data
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