GENERAL INFO
| Title: | Cypermethrin_zeta_CONF18_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458251 |
| 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 | 1.721016 |
| Cl2 | C14 | 1.722713 |
| O3 | C15 | 1.416460 |
| O3 | C13 | 1.339046 |
| O4 | C13 | 1.206668 |
| O5 | C20 | 1.366668 |
| O5 | C23 | 1.372357 |
| N6 | C17 | 1.149955 |
| C7 | C8 | 1.497236 |
| C7 | C11 | 1.509765 |
| C7 | C9 | 1.516862 |
| C7 | C10 | 1.509189 |
| C8 | H29 | 1.082910 |
| C8 | C12 | 1.466368 |
| C8 | C9 | 1.523196 |
| C9 | H30 | 1.083988 |
| C9 | C13 | 1.471403 |
| C10 | H31 | 1.091103 |
| C10 | H33 | 1.087110 |
| C10 | H32 | 1.091148 |
| C11 | H35 | 1.089087 |
| C11 | H34 | 1.090853 |
| C11 | H36 | 1.091184 |
| C12 | C14 | 1.327307 |
| C12 | H37 | 1.083322 |
| C15 | H38 | 1.095096 |
| C15 | C17 | 1.464289 |
| C15 | C16 | 1.512644 |
| C16 | C18 | 1.390066 |
| C16 | C19 | 1.386733 |
| C18 | C20 | 1.388051 |
| C18 | H39 | 1.083449 |
| C19 | H40 | 1.082417 |
| C19 | C21 | 1.387297 |
| C20 | C22 | 1.389720 |
| C21 | H41 | 1.081518 |
| C21 | C22 | 1.384742 |
| C22 | H42 | 1.082359 |
| C23 | C24 | 1.388623 |
| C23 | C25 | 1.388953 |
| C24 | H43 | 1.082695 |
| C24 | C26 | 1.385715 |
| C25 | C27 | 1.388686 |
| C25 | H44 | 1.082276 |
| C26 | H45 | 1.082069 |
| C26 | C28 | 1.388111 |
| C27 | H46 | 1.082198 |
| C27 | C28 | 1.387871 |
| C28 | H47 | 1.081672 |
Solvation input
| CPCM Dielectric | -0.03735685Eh |
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 | -2050.66954683 | Eh |
| Nuclear Repulsion | 2923.44730018 | Eh |
| Electronic Energy | -4974.11684701 | Eh |
| One Electron Energy | -8622.47629896 | Eh |
| Two Electron Energy | 3648.35945195 | Eh |
| Potential Energy | -4095.13620765 | Eh |
| Kinetic Energy | 2044.46666083 | Eh |
| Virial Ratio | 2.00303399 | |
| Dispersion correction | -0.027704343 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.10389 | -12.33400 | -0.23010 |
| y | 11.96500 | -10.78556 | 1.17944 |
| z | -3.47518 | 4.12658 | 0.65140 |
| μ [Debye] | 3.47432 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66954683 | Eh |
| Final Single Point Energy | -2050.69725117 | |
| CPCM Dielectric | -0.03735685 | Eh |
| Nuclear Repulsion | 2923.44730018 | Eh |
| Dispersion correction | -0.027704343 | Eh |
Report data
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