GENERAL INFO
| Title: | Cypermethrin_theta_CONF59_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457858 |
| 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 | 1.721343 |
| Cl2 | C14 | 1.722530 |
| O3 | C15 | 1.420946 |
| O3 | C13 | 1.344589 |
| O4 | C13 | 1.204572 |
| O5 | C20 | 1.369402 |
| O5 | C23 | 1.374273 |
| N6 | C17 | 1.149963 |
| C7 | C11 | 1.508568 |
| C7 | C8 | 1.505407 |
| C7 | C10 | 1.509030 |
| C7 | C9 | 1.517984 |
| C8 | C12 | 1.468086 |
| C8 | H29 | 1.083900 |
| C8 | C9 | 1.509684 |
| C9 | H30 | 1.084450 |
| C9 | C13 | 1.472291 |
| C10 | H33 | 1.088204 |
| C10 | H32 | 1.091139 |
| C10 | H31 | 1.091805 |
| C11 | H35 | 1.088895 |
| C11 | H36 | 1.091243 |
| C11 | H34 | 1.090993 |
| C12 | C14 | 1.326525 |
| C12 | H37 | 1.083546 |
| C15 | C16 | 1.512219 |
| C15 | H38 | 1.095013 |
| C15 | C17 | 1.463376 |
| C16 | C19 | 1.385992 |
| C16 | C18 | 1.389272 |
| C18 | C20 | 1.384783 |
| C18 | H39 | 1.083523 |
| C19 | C21 | 1.388301 |
| C19 | H40 | 1.082362 |
| C20 | C22 | 1.390526 |
| C21 | C22 | 1.385539 |
| C21 | H41 | 1.081579 |
| C22 | H42 | 1.082598 |
| C23 | C24 | 1.386792 |
| C23 | C25 | 1.389196 |
| C24 | H43 | 1.082518 |
| C24 | C26 | 1.387714 |
| C25 | H44 | 1.083125 |
| C25 | C27 | 1.387604 |
| C26 | H45 | 1.081997 |
| C26 | C28 | 1.387996 |
| C27 | C28 | 1.388722 |
| C27 | H46 | 1.082035 |
| C28 | H47 | 1.081629 |
Solvation input
| CPCM Dielectric | -0.03803197Eh |
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 | -2050.67260758 | Eh |
| Nuclear Repulsion | 2751.25332545 | Eh |
| Electronic Energy | -4801.92593303 | Eh |
| One Electron Energy | -8277.60970899 | Eh |
| Two Electron Energy | 3475.68377596 | Eh |
| Potential Energy | -4095.13206562 | Eh |
| Kinetic Energy | 2044.45945804 | Eh |
| Virial Ratio | 2.00303902 | |
| Dispersion correction | -0.025629813 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.68315 | 3.76910 | 1.08595 |
| y | 38.14805 | -36.99927 | 1.14879 |
| z | -0.77922 | 1.62684 | 0.84762 |
| μ [Debye] | 4.55929 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67260758 | Eh |
| Final Single Point Energy | -2050.6982374 | |
| CPCM Dielectric | -0.03803197 | Eh |
| Nuclear Repulsion | 2751.25332545 | Eh |
| Dispersion correction | -0.025629813 | Eh |
Report data
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