GENERAL INFO
| Title: | Cypermethrin_zeta_CONF135_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458232 |
| 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 | 1.721688 |
| Cl2 | C14 | 1.722676 |
| O3 | C15 | 1.427964 |
| O3 | C13 | 1.344087 |
| O4 | C13 | 1.205720 |
| O5 | C23 | 1.375312 |
| O5 | C20 | 1.364957 |
| N6 | C17 | 1.149949 |
| C7 | C9 | 1.517694 |
| C7 | C11 | 1.509021 |
| C7 | C8 | 1.500510 |
| C7 | C10 | 1.508542 |
| C8 | C9 | 1.516544 |
| C8 | C12 | 1.467316 |
| C8 | H29 | 1.083916 |
| C9 | H30 | 1.083771 |
| C9 | C13 | 1.471495 |
| C10 | H33 | 1.091308 |
| C10 | H31 | 1.091253 |
| C10 | H32 | 1.087288 |
| C11 | H35 | 1.089056 |
| C11 | H34 | 1.090964 |
| C11 | H36 | 1.091296 |
| C12 | C14 | 1.326886 |
| C12 | H37 | 1.083371 |
| C15 | C16 | 1.508081 |
| C15 | H38 | 1.093452 |
| C15 | C17 | 1.462985 |
| C16 | C19 | 1.389591 |
| C16 | C18 | 1.389593 |
| C18 | C20 | 1.389597 |
| C18 | H39 | 1.082616 |
| C19 | C21 | 1.386073 |
| C19 | H40 | 1.082935 |
| C20 | C22 | 1.389058 |
| C21 | H41 | 1.081605 |
| C21 | C22 | 1.385044 |
| C22 | H42 | 1.082486 |
| C23 | C24 | 1.388985 |
| C23 | C25 | 1.386425 |
| C24 | H43 | 1.082847 |
| C24 | C26 | 1.387499 |
| C25 | C27 | 1.388283 |
| C25 | H44 | 1.082541 |
| C26 | H45 | 1.081980 |
| C26 | C28 | 1.389144 |
| C27 | C28 | 1.387675 |
| C27 | H46 | 1.082045 |
| C28 | H47 | 1.081703 |
Solvation input
| CPCM Dielectric | -0.03497650Eh |
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 | -2050.67293113 | Eh |
| Nuclear Repulsion | 2700.67056054 | Eh |
| Electronic Energy | -4751.34349166 | Eh |
| One Electron Energy | -8176.72293028 | Eh |
| Two Electron Energy | 3425.37943861 | Eh |
| Potential Energy | -4095.12075808 | Eh |
| Kinetic Energy | 2044.44782695 | Eh |
| Virial Ratio | 2.00304488 | |
| Dispersion correction | -0.023021791 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.40389 | -11.78301 | -0.37912 |
| y | -31.64620 | 30.66922 | -0.97698 |
| z | -12.33519 | 10.75829 | -1.57690 |
| μ [Debye] | 4.81256 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67293113 | Eh |
| Final Single Point Energy | -2050.69595292 | |
| CPCM Dielectric | -0.0349765 | Eh |
| Nuclear Repulsion | 2700.67056054 | Eh |
| Dispersion correction | -0.023021791 | Eh |
Report data
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