GENERAL INFO
| Title: | Cypermethrin_zeta_CONF95_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458342 |
| 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 | 1.721061 |
| Cl2 | C14 | 1.718515 |
| O3 | C13 | 1.338149 |
| O3 | C15 | 1.418560 |
| O4 | C13 | 1.206641 |
| O5 | C23 | 1.377115 |
| O5 | C20 | 1.368047 |
| N6 | C17 | 1.150507 |
| C7 | C11 | 1.508645 |
| C7 | C10 | 1.508720 |
| C7 | C8 | 1.488338 |
| C7 | C9 | 1.524156 |
| C8 | H29 | 1.086936 |
| C8 | C12 | 1.479121 |
| C8 | C9 | 1.514454 |
| C9 | C13 | 1.472470 |
| C9 | H30 | 1.084191 |
| C10 | H31 | 1.091225 |
| C10 | H33 | 1.091104 |
| C10 | H32 | 1.088167 |
| C11 | H36 | 1.090185 |
| C11 | H35 | 1.090786 |
| C11 | H34 | 1.091530 |
| C12 | H37 | 1.084125 |
| C12 | C14 | 1.325085 |
| C15 | C17 | 1.466252 |
| C15 | H38 | 1.093475 |
| C15 | C16 | 1.508253 |
| C16 | C19 | 1.386190 |
| C16 | C18 | 1.389804 |
| C18 | H39 | 1.083526 |
| C18 | C20 | 1.385643 |
| C19 | H40 | 1.082274 |
| C19 | C21 | 1.389034 |
| C20 | C22 | 1.390012 |
| C21 | H41 | 1.081525 |
| C21 | C22 | 1.384788 |
| C22 | H42 | 1.082339 |
| C23 | C25 | 1.385489 |
| C23 | C24 | 1.389545 |
| C24 | C26 | 1.386931 |
| C24 | H43 | 1.082463 |
| C25 | C27 | 1.388796 |
| C25 | H44 | 1.082427 |
| C26 | H45 | 1.082662 |
| C26 | C28 | 1.389699 |
| C27 | H46 | 1.081968 |
| C27 | C28 | 1.387521 |
| C28 | H47 | 1.081657 |
Solvation input
| CPCM Dielectric | -0.03610333Eh |
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 | -2050.66805310 | Eh |
| Nuclear Repulsion | 2948.19976188 | Eh |
| Electronic Energy | -4998.86781498 | Eh |
| One Electron Energy | -8671.12924615 | Eh |
| Two Electron Energy | 3672.26143117 | Eh |
| Potential Energy | -4095.13483316 | Eh |
| Kinetic Energy | 2044.46678006 | Eh |
| Virial Ratio | 2.00303320 | |
| Dispersion correction | -0.029355901 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.22935 | -0.49880 | -1.72815 |
| y | 6.83214 | -6.86173 | -0.02959 |
| z | -21.19025 | 21.56018 | 0.36993 |
| μ [Debye] | 4.49274 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6680531 | Eh |
| Final Single Point Energy | -2050.697409 | |
| CPCM Dielectric | -0.03610333 | Eh |
| Nuclear Repulsion | 2948.19976188 | Eh |
| Dispersion correction | -0.029355901 | Eh |
Report data
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