GENERAL INFO
| Title: | Cypermethrin_beta_CONF355_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457440 |
| 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 | 1.721850 |
| Cl2 | C14 | 1.723025 |
| O3 | C15 | 1.423837 |
| O3 | C13 | 1.337814 |
| O4 | C13 | 1.207346 |
| O5 | C20 | 1.365223 |
| O5 | C23 | 1.374950 |
| N6 | C17 | 1.149948 |
| C7 | C10 | 1.509813 |
| C7 | C9 | 1.516687 |
| C7 | C11 | 1.509591 |
| C7 | C8 | 1.502820 |
| C8 | C12 | 1.467873 |
| C8 | C9 | 1.517124 |
| C8 | H29 | 1.083225 |
| C9 | H30 | 1.084201 |
| C9 | C13 | 1.473171 |
| C10 | H32 | 1.091239 |
| C10 | H31 | 1.091454 |
| C10 | H33 | 1.087327 |
| C11 | H36 | 1.091167 |
| C11 | H34 | 1.091152 |
| C11 | H35 | 1.089031 |
| C12 | H37 | 1.083556 |
| C12 | C14 | 1.326890 |
| C15 | C16 | 1.510625 |
| C15 | H38 | 1.094702 |
| C15 | C17 | 1.463762 |
| C16 | C19 | 1.385916 |
| C16 | C18 | 1.391080 |
| C18 | C20 | 1.387102 |
| C18 | H39 | 1.083332 |
| C19 | H40 | 1.082075 |
| C19 | C21 | 1.388262 |
| C20 | C22 | 1.391107 |
| C21 | H41 | 1.081552 |
| C21 | C22 | 1.383531 |
| C22 | H42 | 1.082454 |
| C23 | C25 | 1.386624 |
| C23 | C24 | 1.389196 |
| C24 | H43 | 1.082793 |
| C24 | C26 | 1.387584 |
| C25 | C27 | 1.388165 |
| C25 | H44 | 1.082449 |
| C26 | H45 | 1.082033 |
| C26 | C28 | 1.389022 |
| C27 | H46 | 1.081973 |
| C27 | C28 | 1.387607 |
| C28 | H47 | 1.081697 |
Solvation input
| CPCM Dielectric | -0.03819030Eh |
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 | -2050.67061263 | Eh |
| Nuclear Repulsion | 2791.25692820 | Eh |
| Electronic Energy | -4841.92754082 | Eh |
| One Electron Energy | -8357.75254729 | Eh |
| Two Electron Energy | 3515.82500646 | Eh |
| Potential Energy | -4095.11733101 | Eh |
| Kinetic Energy | 2044.44671838 | Eh |
| Virial Ratio | 2.00304429 | |
| Dispersion correction | -0.025739632 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.58098 | -12.77776 | -0.19678 |
| y | 22.18096 | -22.12685 | 0.05412 |
| z | 24.63585 | -22.87254 | 1.76331 |
| μ [Debye] | 4.51191 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67061263 | Eh |
| Final Single Point Energy | -2050.69635226 | |
| CPCM Dielectric | -0.0381903 | Eh |
| Nuclear Repulsion | 2791.2569282 | Eh |
| Dispersion correction | -0.025739632 | Eh |
Report data
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