GENERAL INFO
| Title: | Cypermethrin_theta_CONF54_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457854 |
| 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 | 1.721542 |
| Cl2 | C14 | 1.722496 |
| O3 | C15 | 1.421921 |
| O3 | C13 | 1.338833 |
| O4 | C13 | 1.207212 |
| O5 | C20 | 1.366831 |
| O5 | C23 | 1.370797 |
| N6 | C17 | 1.150021 |
| C7 | C8 | 1.497144 |
| C7 | C11 | 1.511062 |
| C7 | C9 | 1.513215 |
| C7 | C10 | 1.510410 |
| C8 | H29 | 1.083567 |
| C8 | C12 | 1.466296 |
| C8 | C9 | 1.529994 |
| C9 | C13 | 1.470879 |
| C9 | H30 | 1.083844 |
| C10 | H31 | 1.091188 |
| C10 | H33 | 1.090876 |
| C10 | H32 | 1.086360 |
| C11 | H35 | 1.091074 |
| C11 | H34 | 1.089333 |
| C11 | H36 | 1.090899 |
| C12 | C14 | 1.327759 |
| C12 | H37 | 1.083664 |
| C15 | C16 | 1.509716 |
| C15 | C17 | 1.463288 |
| C15 | H38 | 1.094294 |
| C16 | C18 | 1.390466 |
| C16 | C19 | 1.385995 |
| C18 | C20 | 1.384577 |
| C18 | H39 | 1.084082 |
| C19 | C21 | 1.389026 |
| C19 | H40 | 1.082150 |
| C20 | C22 | 1.391327 |
| C21 | C22 | 1.385247 |
| C21 | H41 | 1.081599 |
| C22 | H42 | 1.082603 |
| C23 | C25 | 1.388195 |
| C23 | C24 | 1.389327 |
| C24 | C26 | 1.388051 |
| C24 | H43 | 1.082142 |
| C25 | C27 | 1.387043 |
| C25 | H44 | 1.082774 |
| C26 | C28 | 1.388387 |
| C26 | H45 | 1.082128 |
| C27 | C28 | 1.388456 |
| C27 | H46 | 1.082108 |
| C28 | H47 | 1.081682 |
Solvation input
| CPCM Dielectric | -0.03779323Eh |
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 | -2050.66930854 | Eh |
| Nuclear Repulsion | 2901.22870921 | Eh |
| Electronic Energy | -4951.89801775 | Eh |
| One Electron Energy | -8578.03271536 | Eh |
| Two Electron Energy | 3626.13469761 | Eh |
| Potential Energy | -4095.12958288 | Eh |
| Kinetic Energy | 2044.46027434 | Eh |
| Virial Ratio | 2.00303700 | |
| Dispersion correction | -0.027362733 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.77245 | 9.61404 | 0.84159 |
| y | -8.55833 | 8.00813 | -0.55020 |
| z | 1.51876 | -0.17407 | 1.34469 |
| μ [Debye] | 4.26778 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66930854 | Eh |
| Final Single Point Energy | -2050.69667127 | |
| CPCM Dielectric | -0.03779323 | Eh |
| Nuclear Repulsion | 2901.22870921 | Eh |
| Dispersion correction | -0.027362733 | Eh |
Report data
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