GENERAL INFO
| Title: | Cypermethrin_theta_CONF106_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457803 |
| 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 | 1.721237 |
| Cl2 | C14 | 1.722759 |
| O3 | C15 | 1.419358 |
| O3 | C13 | 1.345264 |
| O4 | C13 | 1.205235 |
| O5 | C23 | 1.374082 |
| O5 | C20 | 1.366460 |
| N6 | C17 | 1.150245 |
| C7 | C11 | 1.508622 |
| C7 | C8 | 1.501555 |
| C7 | C9 | 1.517909 |
| C7 | C10 | 1.508592 |
| C8 | C12 | 1.467699 |
| C8 | H29 | 1.084216 |
| C8 | C9 | 1.514723 |
| C9 | H30 | 1.083907 |
| C9 | C13 | 1.470451 |
| C10 | H33 | 1.091090 |
| C10 | H31 | 1.087524 |
| C10 | H32 | 1.091494 |
| C11 | H35 | 1.091253 |
| C11 | H36 | 1.090928 |
| C11 | H34 | 1.088730 |
| C12 | H37 | 1.083417 |
| C12 | C14 | 1.326519 |
| C15 | C16 | 1.512324 |
| C15 | C17 | 1.464156 |
| C15 | H38 | 1.095251 |
| C16 | C19 | 1.389455 |
| C16 | C18 | 1.386353 |
| C18 | C20 | 1.389485 |
| C18 | H39 | 1.083195 |
| C19 | C21 | 1.386118 |
| C19 | H40 | 1.082180 |
| C20 | C22 | 1.387561 |
| C21 | C22 | 1.386414 |
| C21 | H41 | 1.081588 |
| C22 | H42 | 1.082436 |
| C23 | C25 | 1.389514 |
| C23 | C24 | 1.387418 |
| C24 | C26 | 1.387767 |
| C24 | H43 | 1.082576 |
| C25 | C27 | 1.387695 |
| C25 | H44 | 1.082574 |
| C26 | H45 | 1.082072 |
| C26 | C28 | 1.387897 |
| C27 | H46 | 1.082021 |
| C27 | C28 | 1.388577 |
| C28 | H47 | 1.081676 |
Solvation input
| CPCM Dielectric | -0.03770365Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67284384 | Eh |
| Nuclear Repulsion | 2678.31907086 | Eh |
| Electronic Energy | -4728.99191470 | Eh |
| One Electron Energy | -8131.98003998 | Eh |
| Two Electron Energy | 3402.98812529 | Eh |
| Potential Energy | -4095.12638274 | Eh |
| Kinetic Energy | 2044.45353890 | Eh |
| Virial Ratio | 2.00304204 | |
| Dispersion correction | -0.023525621 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.27789 | 22.80286 | -0.47503 |
| y | 26.03690 | -26.11407 | -0.07717 |
| z | -8.17526 | 6.96300 | -1.21226 |
| μ [Debye] | 3.31526 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67284384 | Eh |
| Final Single Point Energy | -2050.69636946 | |
| CPCM Dielectric | -0.03770365 | Eh |
| Nuclear Repulsion | 2678.31907086 | Eh |
| Dispersion correction | -0.023525621 | Eh |
Report data
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