GENERAL INFO
| Title: | Cypermethrin_theta_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457767 |
| 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 | 1.721121 |
| Cl2 | C14 | 1.722919 |
| O3 | C15 | 1.422491 |
| O3 | C13 | 1.340138 |
| O4 | C13 | 1.204810 |
| O5 | C20 | 1.363510 |
| O5 | C23 | 1.367240 |
| N6 | C17 | 1.148441 |
| C7 | C11 | 1.511157 |
| C7 | C8 | 1.498557 |
| C7 | C9 | 1.512772 |
| C7 | C10 | 1.510858 |
| C8 | H29 | 1.083510 |
| C8 | C12 | 1.466797 |
| C8 | C9 | 1.528586 |
| C9 | C13 | 1.472646 |
| C9 | H30 | 1.084081 |
| C10 | H32 | 1.091567 |
| C10 | H31 | 1.091304 |
| C10 | H33 | 1.086755 |
| C11 | H34 | 1.089604 |
| C11 | H36 | 1.091288 |
| C11 | H35 | 1.091423 |
| C12 | H37 | 1.083540 |
| C12 | C14 | 1.327895 |
| C15 | C16 | 1.509694 |
| C15 | C17 | 1.464277 |
| C15 | H38 | 1.094566 |
| C16 | C18 | 1.390397 |
| C16 | C19 | 1.386028 |
| C18 | C20 | 1.384517 |
| C18 | H39 | 1.084057 |
| C19 | C21 | 1.388732 |
| C19 | H40 | 1.082352 |
| C20 | C22 | 1.391476 |
| C21 | C22 | 1.384820 |
| C21 | H41 | 1.081891 |
| C22 | H42 | 1.082772 |
| C23 | C25 | 1.388383 |
| C23 | C24 | 1.389666 |
| C24 | C26 | 1.387859 |
| C24 | H43 | 1.082362 |
| C25 | C27 | 1.386794 |
| C25 | H44 | 1.082972 |
| C26 | C28 | 1.388066 |
| C26 | H45 | 1.082462 |
| C27 | C28 | 1.388293 |
| C27 | H46 | 1.082391 |
| C28 | H47 | 1.081965 |
Solvation input
| CPCM Dielectric | -0.03200077Eh |
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 | -2050.68277127 | Eh |
| Nuclear Repulsion | 2892.15177924 | Eh |
| Electronic Energy | -4942.83455051 | Eh |
| One Electron Energy | -8559.82033769 | Eh |
| Two Electron Energy | 3616.98578717 | Eh |
| Potential Energy | -4095.15307577 | Eh |
| Kinetic Energy | 2044.47030450 | Eh |
| Virial Ratio | 2.00303867 | |
| Dispersion correction | -0.027108000 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.35795 | 10.15284 | 0.79489 |
| y | -8.40841 | 7.87502 | -0.53339 |
| z | 2.34078 | -0.97116 | 1.36962 |
| μ [Debye] | 4.24732 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68277127 | Eh |
| Final Single Point Energy | -2050.70987927 | |
| CPCM Dielectric | -0.03200077 | Eh |
| Nuclear Repulsion | 2892.15177924 | Eh |
| Dispersion correction | -0.027108000 | Eh |
Report data
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