GENERAL INFO
| Title: | Cypermethrin_zeta_CONF166_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458248 |
| 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 | 1.719917 |
| Cl2 | C14 | 1.721967 |
| O3 | C13 | 1.338422 |
| O3 | C15 | 1.421813 |
| O4 | C13 | 1.207437 |
| O5 | C23 | 1.373789 |
| O5 | C20 | 1.362206 |
| N6 | C17 | 1.150085 |
| C7 | C11 | 1.510942 |
| C7 | C8 | 1.494004 |
| C7 | C9 | 1.514689 |
| C7 | C10 | 1.510836 |
| C8 | H29 | 1.084411 |
| C8 | C12 | 1.469556 |
| C8 | C9 | 1.531332 |
| C9 | C13 | 1.470349 |
| C9 | H30 | 1.083647 |
| C10 | H31 | 1.090864 |
| C10 | H33 | 1.086714 |
| C10 | H32 | 1.091201 |
| C11 | H35 | 1.090911 |
| C11 | H36 | 1.089365 |
| C11 | H34 | 1.091117 |
| C12 | H37 | 1.083154 |
| C12 | C14 | 1.326982 |
| C15 | C17 | 1.463693 |
| C15 | H38 | 1.094542 |
| C15 | C16 | 1.510552 |
| C16 | C19 | 1.386861 |
| C16 | C18 | 1.388133 |
| C18 | H39 | 1.083649 |
| C18 | C20 | 1.387141 |
| C19 | C21 | 1.387493 |
| C19 | H40 | 1.082043 |
| C20 | C22 | 1.390961 |
| C21 | H41 | 1.081565 |
| C21 | C22 | 1.386677 |
| C22 | H42 | 1.082049 |
| C23 | C25 | 1.388669 |
| C23 | C24 | 1.385782 |
| C24 | C26 | 1.388309 |
| C24 | H43 | 1.082627 |
| C25 | C27 | 1.387135 |
| C25 | H44 | 1.082999 |
| C26 | H45 | 1.082003 |
| C26 | C28 | 1.387655 |
| C27 | H46 | 1.081968 |
| C27 | C28 | 1.389352 |
| C28 | H47 | 1.081687 |
Solvation input
| CPCM Dielectric | -0.03697024Eh |
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 | -2050.66912640 | Eh |
| Nuclear Repulsion | 2860.86870389 | Eh |
| Electronic Energy | -4911.53783029 | Eh |
| One Electron Energy | -8497.54368745 | Eh |
| Two Electron Energy | 3586.00585716 | Eh |
| Potential Energy | -4095.13975285 | Eh |
| Kinetic Energy | 2044.47062645 | Eh |
| Virial Ratio | 2.00303184 | |
| Dispersion correction | -0.026572178 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.39286 | -12.88376 | -0.49090 |
| y | 4.63135 | -4.35009 | 0.28126 |
| z | -4.66152 | 5.49049 | 0.82897 |
| μ [Debye] | 2.55103 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6691264 | Eh |
| Final Single Point Energy | -2050.69569858 | |
| CPCM Dielectric | -0.03697024 | Eh |
| Nuclear Repulsion | 2860.86870389 | Eh |
| Dispersion correction | -0.026572178 | Eh |
Report data
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