GENERAL INFO
| Title: | Cypermethrin_theta_CONF56_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457855 |
| 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 | 1.721205 |
| Cl2 | C14 | 1.722254 |
| O3 | C13 | 1.343860 |
| O3 | C15 | 1.422611 |
| O4 | C13 | 1.205221 |
| O5 | C23 | 1.374102 |
| O5 | C20 | 1.365794 |
| N6 | C17 | 1.150136 |
| C7 | C8 | 1.502849 |
| C7 | C11 | 1.508382 |
| C7 | C9 | 1.517900 |
| C7 | C10 | 1.508525 |
| C8 | H29 | 1.084056 |
| C8 | C9 | 1.511856 |
| C8 | C12 | 1.468603 |
| C9 | C13 | 1.471641 |
| C9 | H30 | 1.084134 |
| C10 | H33 | 1.087762 |
| C10 | H32 | 1.090866 |
| C10 | H31 | 1.091626 |
| C11 | H35 | 1.089078 |
| C11 | H36 | 1.091222 |
| C11 | H34 | 1.090946 |
| C12 | H37 | 1.083538 |
| C12 | C14 | 1.326471 |
| C15 | C16 | 1.512002 |
| C15 | H38 | 1.094783 |
| C15 | C17 | 1.463460 |
| C16 | C18 | 1.386862 |
| C16 | C19 | 1.389543 |
| C18 | H39 | 1.083027 |
| C18 | C20 | 1.389490 |
| C19 | H40 | 1.082644 |
| C19 | C21 | 1.386045 |
| C20 | C22 | 1.388381 |
| C21 | H41 | 1.081586 |
| C21 | C22 | 1.386053 |
| C22 | H42 | 1.082415 |
| C23 | C24 | 1.386977 |
| C23 | C25 | 1.389352 |
| C24 | H43 | 1.082521 |
| C24 | C26 | 1.387726 |
| C25 | H44 | 1.082722 |
| C25 | C27 | 1.387708 |
| C26 | H45 | 1.082012 |
| C26 | C28 | 1.387904 |
| C27 | H46 | 1.082012 |
| C27 | C28 | 1.388861 |
| C28 | H47 | 1.081730 |
Solvation input
| CPCM Dielectric | -0.03703343Eh |
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 | -2050.67257441 | Eh |
| Nuclear Repulsion | 2720.44497065 | Eh |
| Electronic Energy | -4771.11754506 | Eh |
| One Electron Energy | -8216.17839630 | Eh |
| Two Electron Energy | 3445.06085124 | Eh |
| Potential Energy | -4095.12781214 | Eh |
| Kinetic Energy | 2044.45523773 | Eh |
| Virial Ratio | 2.00304107 | |
| Dispersion correction | -0.024142449 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.07273 | 17.54868 | 0.47594 |
| y | 23.02042 | -23.04093 | -0.02051 |
| z | -13.02384 | 11.70577 | -1.31807 |
| μ [Debye] | 3.56237 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67257441 | Eh |
| Final Single Point Energy | -2050.69671686 | |
| CPCM Dielectric | -0.03703343 | Eh |
| Nuclear Repulsion | 2720.44497065 | Eh |
| Dispersion correction | -0.024142449 | Eh |
Report data
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