GENERAL INFO
| Title: | Cypermethrin_zeta_CONF141_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458236 |
| 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 | 1.721215 |
| Cl2 | C14 | 1.722771 |
| O3 | C13 | 1.344597 |
| O3 | C15 | 1.427189 |
| O4 | C13 | 1.205637 |
| O5 | C20 | 1.364494 |
| O5 | C23 | 1.377375 |
| N6 | C17 | 1.149970 |
| C7 | C10 | 1.508900 |
| C7 | C9 | 1.517616 |
| C7 | C8 | 1.499604 |
| C7 | C11 | 1.508906 |
| C8 | C9 | 1.519381 |
| C8 | H29 | 1.084013 |
| C8 | C12 | 1.467569 |
| C9 | H30 | 1.083780 |
| C9 | C13 | 1.471267 |
| C10 | H32 | 1.086754 |
| C10 | H33 | 1.091239 |
| C10 | H31 | 1.090948 |
| C11 | H34 | 1.091160 |
| C11 | H36 | 1.088846 |
| C11 | H35 | 1.090861 |
| C12 | C14 | 1.326840 |
| C12 | H37 | 1.083532 |
| C15 | C16 | 1.508454 |
| C15 | H38 | 1.093876 |
| C15 | C17 | 1.462746 |
| C16 | C19 | 1.386463 |
| C16 | C18 | 1.392002 |
| C18 | H39 | 1.083592 |
| C18 | C20 | 1.386609 |
| C19 | C21 | 1.389115 |
| C19 | H40 | 1.081838 |
| C20 | C22 | 1.391756 |
| C21 | H41 | 1.081616 |
| C21 | C22 | 1.383395 |
| C22 | H42 | 1.082501 |
| C23 | C24 | 1.386008 |
| C23 | C25 | 1.388613 |
| C24 | H43 | 1.082599 |
| C24 | C26 | 1.388897 |
| C25 | C27 | 1.387171 |
| C25 | H44 | 1.083163 |
| C26 | H45 | 1.082240 |
| C26 | C28 | 1.387680 |
| C27 | H46 | 1.082017 |
| C27 | C28 | 1.389714 |
| C28 | H47 | 1.081840 |
Solvation input
| CPCM Dielectric | -0.03596427Eh |
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 | -2050.67280837 | Eh |
| Nuclear Repulsion | 2719.44349889 | Eh |
| Electronic Energy | -4770.11630726 | Eh |
| One Electron Energy | -8214.09232996 | Eh |
| Two Electron Energy | 3443.97602270 | Eh |
| Potential Energy | -4095.11584179 | Eh |
| Kinetic Energy | 2044.44303342 | Eh |
| Virial Ratio | 2.00304717 | |
| Dispersion correction | -0.023418505 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.75934 | -6.59187 | -0.83253 |
| y | -28.30768 | 28.01410 | -0.29359 |
| z | 23.35669 | -21.40354 | 1.95315 |
| μ [Debye] | 5.44805 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67280837 | Eh |
| Final Single Point Energy | -2050.69622687 | |
| CPCM Dielectric | -0.03596427 | Eh |
| Nuclear Repulsion | 2719.44349889 | Eh |
| Dispersion correction | -0.023418505 | Eh |
Report data
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