GENERAL INFO
| Title: | Cypermethrin_zeta_CONF9_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458339 |
| 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 | 1.719595 |
| Cl2 | C14 | 1.722791 |
| O3 | C13 | 1.340950 |
| O3 | C15 | 1.418158 |
| O4 | C13 | 1.206432 |
| O5 | C20 | 1.366612 |
| O5 | C23 | 1.373444 |
| N6 | C17 | 1.150072 |
| C7 | C10 | 1.508427 |
| C7 | C8 | 1.498996 |
| C7 | C11 | 1.509056 |
| C7 | C9 | 1.516118 |
| C8 | H29 | 1.082744 |
| C8 | C12 | 1.466583 |
| C8 | C9 | 1.519595 |
| C9 | C13 | 1.472365 |
| C9 | H30 | 1.084161 |
| C10 | H31 | 1.091082 |
| C10 | H33 | 1.087756 |
| C10 | H32 | 1.091162 |
| C11 | H34 | 1.091164 |
| C11 | H36 | 1.089068 |
| C11 | H35 | 1.090960 |
| C12 | H37 | 1.083413 |
| C12 | C14 | 1.327777 |
| C15 | H38 | 1.095092 |
| C15 | C17 | 1.463437 |
| C15 | C16 | 1.513794 |
| C16 | C18 | 1.390542 |
| C16 | C19 | 1.386456 |
| C18 | C20 | 1.387974 |
| C18 | H39 | 1.083894 |
| C19 | H40 | 1.082412 |
| C19 | C21 | 1.387407 |
| C20 | C22 | 1.389744 |
| C21 | C22 | 1.384566 |
| C21 | H41 | 1.081517 |
| C22 | H42 | 1.082360 |
| C23 | C24 | 1.388461 |
| C23 | C25 | 1.388570 |
| C24 | H43 | 1.082565 |
| C24 | C26 | 1.386331 |
| C25 | C27 | 1.388710 |
| C25 | H44 | 1.082566 |
| C26 | H45 | 1.081915 |
| C26 | C28 | 1.387557 |
| C27 | H46 | 1.082169 |
| C27 | C28 | 1.387587 |
| C28 | H47 | 1.081652 |
Solvation input
| CPCM Dielectric | -0.03728086Eh |
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 | -2050.66854598 | Eh |
| Nuclear Repulsion | 2950.51909687 | Eh |
| Electronic Energy | -5001.18764285 | Eh |
| One Electron Energy | -8676.73610553 | Eh |
| Two Electron Energy | 3675.54846267 | Eh |
| Potential Energy | -4095.13104566 | Eh |
| Kinetic Energy | 2044.46249968 | Eh |
| Virial Ratio | 2.00303554 | |
| Dispersion correction | -0.028836627 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.23452 | -11.48220 | -0.24768 |
| y | 12.43196 | -11.30231 | 1.12965 |
| z | 1.35773 | -0.45717 | 0.90056 |
| μ [Debye] | 3.72569 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66854598 | Eh |
| Final Single Point Energy | -2050.69738261 | |
| CPCM Dielectric | -0.03728086 | Eh |
| Nuclear Repulsion | 2950.51909687 | Eh |
| Dispersion correction | -0.028836627 | Eh |
Report data
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