GENERAL INFO
| Title: | Cypermethrin_zeta_CONF286_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458272 |
| 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 | 1.721972 |
| Cl2 | C14 | 1.722683 |
| O3 | C15 | 1.419384 |
| O3 | C13 | 1.344693 |
| O4 | C13 | 1.205860 |
| O5 | C23 | 1.376303 |
| O5 | C20 | 1.365847 |
| N6 | C17 | 1.150587 |
| C7 | C8 | 1.501343 |
| C7 | C11 | 1.509020 |
| C7 | C9 | 1.517973 |
| C7 | C10 | 1.508097 |
| C8 | C12 | 1.468209 |
| C8 | H29 | 1.083970 |
| C8 | C9 | 1.515081 |
| C9 | H30 | 1.084009 |
| C9 | C13 | 1.471384 |
| C10 | H32 | 1.090877 |
| C10 | H31 | 1.091349 |
| C10 | H33 | 1.087634 |
| C11 | H34 | 1.088902 |
| C11 | H36 | 1.090902 |
| C11 | H35 | 1.091211 |
| C12 | C14 | 1.326857 |
| C12 | H37 | 1.083566 |
| C15 | C16 | 1.507751 |
| C15 | H38 | 1.094039 |
| C15 | C17 | 1.467735 |
| C16 | C18 | 1.389342 |
| C16 | C19 | 1.387023 |
| C18 | C20 | 1.386222 |
| C18 | H39 | 1.083704 |
| C19 | C21 | 1.387854 |
| C19 | H40 | 1.082230 |
| C20 | C22 | 1.391668 |
| C21 | H41 | 1.081568 |
| C21 | C22 | 1.385053 |
| C22 | H42 | 1.082035 |
| C23 | C24 | 1.385745 |
| C23 | C25 | 1.388871 |
| C24 | C26 | 1.388516 |
| C24 | H43 | 1.082545 |
| C25 | C27 | 1.386844 |
| C25 | H44 | 1.082987 |
| C26 | C28 | 1.387699 |
| C26 | H45 | 1.082006 |
| C27 | H46 | 1.082022 |
| C27 | C28 | 1.389313 |
| C28 | H47 | 1.081645 |
Solvation input
| CPCM Dielectric | -0.03988796Eh |
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 | -2050.67410947 | Eh |
| Nuclear Repulsion | 2621.12012283 | Eh |
| Electronic Energy | -4671.79423229 | Eh |
| One Electron Energy | -8017.86408642 | Eh |
| Two Electron Energy | 3346.06985413 | Eh |
| Potential Energy | -4095.12734655 | Eh |
| Kinetic Energy | 2044.45323709 | Eh |
| Virial Ratio | 2.00304280 | |
| Dispersion correction | -0.022068820 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.68800 | -17.34926 | 0.33874 |
| y | -23.64804 | 22.64608 | -1.00196 |
| z | 29.52567 | -25.81993 | 3.70574 |
| μ [Debye] | 9.79539 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67410947 | Eh |
| Final Single Point Energy | -2050.69617829 | |
| CPCM Dielectric | -0.03988796 | Eh |
| Nuclear Repulsion | 2621.12012283 | Eh |
| Dispersion correction | -0.022068820 | Eh |
Report data
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