GENERAL INFO
| Title: | Cypermethrin_zeta_CONF322_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458141 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.719119 |
| Cl2 | C14 | 1.719970 |
| O3 | C13 | 1.346728 |
| O3 | C15 | 1.414219 |
| O4 | C13 | 1.203526 |
| O5 | C20 | 1.362288 |
| O5 | C23 | 1.369762 |
| N6 | C17 | 1.148252 |
| C7 | C10 | 1.508451 |
| C7 | C11 | 1.509164 |
| C7 | C9 | 1.524265 |
| C7 | C8 | 1.488860 |
| C8 | C9 | 1.512478 |
| C8 | C12 | 1.479884 |
| C8 | H29 | 1.087544 |
| C9 | H30 | 1.083926 |
| C9 | C13 | 1.469120 |
| C10 | H33 | 1.092450 |
| C10 | H32 | 1.092121 |
| C10 | H31 | 1.088223 |
| C11 | H35 | 1.091594 |
| C11 | H34 | 1.092292 |
| C11 | H36 | 1.090838 |
| C12 | H37 | 1.084310 |
| C12 | C14 | 1.325147 |
| C15 | H38 | 1.095992 |
| C15 | C17 | 1.465638 |
| C15 | C16 | 1.514626 |
| C16 | C19 | 1.387915 |
| C16 | C18 | 1.387632 |
| C18 | C20 | 1.388242 |
| C18 | H39 | 1.083954 |
| C19 | C21 | 1.387896 |
| C19 | H40 | 1.081841 |
| C20 | C22 | 1.388367 |
| C21 | H41 | 1.081988 |
| C21 | C22 | 1.385276 |
| C22 | H42 | 1.082735 |
| C23 | C24 | 1.389549 |
| C23 | C25 | 1.386929 |
| C24 | H43 | 1.082864 |
| C24 | C26 | 1.387229 |
| C25 | C27 | 1.387649 |
| C25 | H44 | 1.082571 |
| C26 | H45 | 1.082258 |
| C26 | C28 | 1.388540 |
| C27 | H46 | 1.082244 |
| C27 | C28 | 1.387470 |
| C28 | H47 | 1.082017 |
Solvation input
| CPCM Dielectric | -0.03085497Eh |
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 | -2050.68400631 | Eh |
| Nuclear Repulsion | 2713.52314960 | Eh |
| Electronic Energy | -4764.20715591 | Eh |
| One Electron Energy | -8202.60962196 | Eh |
| Two Electron Energy | 3438.40246605 | Eh |
| Potential Energy | -4095.16413797 | Eh |
| Kinetic Energy | 2044.48013167 | Eh |
| Virial Ratio | 2.00303445 | |
| Dispersion correction | -0.024346405 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.12560 | -23.21139 | 0.91421 |
| y | -20.89211 | 21.62310 | 0.73099 |
| z | -14.47173 | 12.80076 | -1.67097 |
| μ [Debye] | 5.18568 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68400631 | Eh |
| Final Single Point Energy | -2050.70835271 | |
| CPCM Dielectric | -0.03085497 | Eh |
| Nuclear Repulsion | 2713.5231496 | Eh |
| Dispersion correction | -0.024346405 | Eh |
Report data
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