GENERAL INFO
| Title: | Cypermethrin_zeta_CONF87_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458337 |
| 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 | 1.721414 |
| Cl2 | C14 | 1.722634 |
| O3 | C15 | 1.424630 |
| O3 | C13 | 1.344513 |
| O4 | C13 | 1.205762 |
| O5 | C20 | 1.366519 |
| O5 | C23 | 1.375683 |
| N6 | C17 | 1.150056 |
| C7 | C11 | 1.509344 |
| C7 | C8 | 1.499431 |
| C7 | C10 | 1.508545 |
| C7 | C9 | 1.517496 |
| C8 | H29 | 1.084010 |
| C8 | C12 | 1.466974 |
| C8 | C9 | 1.519103 |
| C9 | H30 | 1.083796 |
| C9 | C13 | 1.471239 |
| C10 | H32 | 1.091244 |
| C10 | H31 | 1.091299 |
| C10 | H33 | 1.087415 |
| C11 | H35 | 1.091271 |
| C11 | H34 | 1.088983 |
| C11 | H36 | 1.090945 |
| C12 | C14 | 1.326678 |
| C12 | H37 | 1.083319 |
| C15 | C17 | 1.463780 |
| C15 | C16 | 1.508606 |
| C15 | H38 | 1.094891 |
| C16 | C19 | 1.386497 |
| C16 | C18 | 1.390626 |
| C18 | H39 | 1.084010 |
| C18 | C20 | 1.386570 |
| C19 | C21 | 1.388195 |
| C19 | H40 | 1.082028 |
| C20 | C22 | 1.390128 |
| C21 | H41 | 1.081581 |
| C21 | C22 | 1.384416 |
| C22 | H42 | 1.082487 |
| C23 | C25 | 1.389432 |
| C23 | C24 | 1.386282 |
| C24 | C26 | 1.388353 |
| C24 | H43 | 1.082578 |
| C25 | C27 | 1.387283 |
| C25 | H44 | 1.082971 |
| C26 | H45 | 1.082088 |
| C26 | C28 | 1.387830 |
| C27 | H46 | 1.082131 |
| C27 | C28 | 1.389249 |
| C28 | H47 | 1.081725 |
Solvation input
| CPCM Dielectric | -0.03624282Eh |
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 | -2050.67331938 | Eh |
| Nuclear Repulsion | 2707.23650522 | Eh |
| Electronic Energy | -4757.90982461 | Eh |
| One Electron Energy | -8190.00307050 | Eh |
| Two Electron Energy | 3432.09324590 | Eh |
| Potential Energy | -4095.12327941 | Eh |
| Kinetic Energy | 2044.44996003 | Eh |
| Virial Ratio | 2.00304403 | |
| Dispersion correction | -0.023378199 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.03405 | -4.55690 | -0.52285 |
| y | -32.42254 | 32.06120 | -0.36133 |
| z | 20.71829 | -19.23021 | 1.48809 |
| μ [Debye] | 4.11296 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67331938 | Eh |
| Final Single Point Energy | -2050.69669758 | |
| CPCM Dielectric | -0.03624282 | Eh |
| Nuclear Repulsion | 2707.23650522 | Eh |
| Dispersion correction | -0.023378199 | Eh |
Report data
This HTML file
