GENERAL INFO
| Title: | Cypermethrin_zeta_CONF95_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420969 |
| 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 | 1.720950 |
| Cl2 | C14 | 1.718895 |
| O3 | C13 | 1.341186 |
| O3 | C15 | 1.418710 |
| O4 | C13 | 1.203992 |
| O5 | C23 | 1.371560 |
| O5 | C20 | 1.362851 |
| N6 | C17 | 1.149032 |
| C7 | C11 | 1.509216 |
| C7 | C10 | 1.508967 |
| C7 | C8 | 1.489220 |
| C7 | C9 | 1.523724 |
| C8 | H29 | 1.086756 |
| C8 | C12 | 1.479521 |
| C8 | C9 | 1.514687 |
| C9 | C13 | 1.473535 |
| C9 | H30 | 1.084369 |
| C10 | H31 | 1.091622 |
| C10 | H33 | 1.091509 |
| C10 | H32 | 1.088009 |
| C11 | H36 | 1.090502 |
| C11 | H35 | 1.091260 |
| C11 | H34 | 1.091935 |
| C12 | H37 | 1.084121 |
| C12 | C14 | 1.325363 |
| C15 | C17 | 1.466148 |
| C15 | H38 | 1.093837 |
| C15 | C16 | 1.508688 |
| C16 | C19 | 1.386255 |
| C16 | C18 | 1.390064 |
| C18 | H39 | 1.083625 |
| C18 | C20 | 1.386357 |
| C19 | H40 | 1.082587 |
| C19 | C21 | 1.388858 |
| C20 | C22 | 1.390600 |
| C21 | H41 | 1.081897 |
| C21 | C22 | 1.384202 |
| C22 | H42 | 1.082730 |
| C23 | C25 | 1.386318 |
| C23 | C24 | 1.389784 |
| C24 | C26 | 1.386898 |
| C24 | H43 | 1.082949 |
| C25 | C27 | 1.388362 |
| C25 | H44 | 1.082960 |
| C26 | H45 | 1.083000 |
| C26 | C28 | 1.389466 |
| C27 | H46 | 1.082476 |
| C27 | C28 | 1.387613 |
| C28 | H47 | 1.082038 |
Solvation input
| CPCM Dielectric | -0.03050910Eh |
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 | -2050.68156147 | Eh |
| Nuclear Repulsion | 2932.32297272 | Eh |
| Electronic Energy | -4983.00453418 | Eh |
| One Electron Energy | -8639.43986932 | Eh |
| Two Electron Energy | 3656.43533513 | Eh |
| Potential Energy | -4095.15570689 | Eh |
| Kinetic Energy | 2044.47414543 | Eh |
| Virial Ratio | 2.00303619 | |
| Dispersion correction | -0.028693325 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.45599 | -0.24241 | -1.69839 |
| y | 5.83806 | -5.94049 | -0.10243 |
| z | -21.86615 | 22.23507 | 0.36892 |
| μ [Debye] | 4.42531 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68156147 | Eh |
| Final Single Point Energy | -2050.71025479 | |
| CPCM Dielectric | -0.0305091 | Eh |
| Nuclear Repulsion | 2932.32297272 | Eh |
| Dispersion correction | -0.028693325 | Eh |
Report data
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