GENERAL INFO
| Title: | Cypermethrin_zeta_CONF117_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458223 |
| 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 | 1.721373 |
| Cl2 | C14 | 1.723046 |
| O3 | C13 | 1.345729 |
| O3 | C15 | 1.423239 |
| O4 | C13 | 1.205574 |
| O5 | C20 | 1.368968 |
| O5 | C23 | 1.373973 |
| N6 | C17 | 1.150077 |
| C7 | C11 | 1.509657 |
| C7 | C10 | 1.508901 |
| C7 | C8 | 1.497777 |
| C7 | C9 | 1.516129 |
| C8 | H29 | 1.084018 |
| C8 | C12 | 1.466462 |
| C8 | C9 | 1.522980 |
| C9 | H30 | 1.083685 |
| C9 | C13 | 1.468799 |
| C10 | H31 | 1.091138 |
| C10 | H32 | 1.091019 |
| C10 | H33 | 1.086984 |
| C11 | H36 | 1.088790 |
| C11 | H35 | 1.090880 |
| C11 | H34 | 1.091128 |
| C12 | C14 | 1.326901 |
| C12 | H37 | 1.083442 |
| C15 | C16 | 1.512204 |
| C15 | H38 | 1.092705 |
| C15 | C17 | 1.466094 |
| C16 | C19 | 1.391450 |
| C16 | C18 | 1.386057 |
| C18 | H39 | 1.083080 |
| C18 | C20 | 1.388723 |
| C19 | H40 | 1.082538 |
| C19 | C21 | 1.385321 |
| C20 | C22 | 1.385931 |
| C21 | C22 | 1.387143 |
| C21 | H41 | 1.081654 |
| C22 | H42 | 1.082336 |
| C23 | C25 | 1.387584 |
| C23 | C24 | 1.390133 |
| C24 | C26 | 1.387871 |
| C24 | H43 | 1.082817 |
| C25 | H44 | 1.082675 |
| C25 | C27 | 1.387699 |
| C26 | C28 | 1.388761 |
| C26 | H45 | 1.082112 |
| C27 | H46 | 1.082058 |
| C27 | C28 | 1.388208 |
| C28 | H47 | 1.081670 |
Solvation input
| CPCM Dielectric | -0.03879127Eh |
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 | -2050.67151745 | Eh |
| Nuclear Repulsion | 2805.36333110 | Eh |
| Electronic Energy | -4856.03484855 | Eh |
| One Electron Energy | -8387.16734925 | Eh |
| Two Electron Energy | 3531.13250070 | Eh |
| Potential Energy | -4095.12915116 | Eh |
| Kinetic Energy | 2044.45763371 | Eh |
| Virial Ratio | 2.00303938 | |
| Dispersion correction | -0.024454380 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.55924 | -7.99472 | 0.56452 |
| y | -0.63605 | 2.58107 | 1.94502 |
| z | -21.95007 | 23.27841 | 1.32834 |
| μ [Debye] | 6.15633 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67151745 | Eh |
| Final Single Point Energy | -2050.69597183 | |
| CPCM Dielectric | -0.03879127 | Eh |
| Nuclear Repulsion | 2805.3633311 | Eh |
| Dispersion correction | -0.024454380 | Eh |
Report data
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