GENERAL INFO
| Title: | Cypermethrin_theta_CONF12_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457809 |
| 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 | 1.719970 |
| Cl2 | C14 | 1.722822 |
| O3 | C13 | 1.338790 |
| O3 | C15 | 1.420245 |
| O4 | C13 | 1.206365 |
| O5 | C23 | 1.380976 |
| O5 | C20 | 1.363954 |
| N6 | C17 | 1.150206 |
| C7 | C8 | 1.504358 |
| C7 | C11 | 1.508697 |
| C7 | C9 | 1.515829 |
| C7 | C10 | 1.508308 |
| C8 | H29 | 1.083264 |
| C8 | C12 | 1.468821 |
| C8 | C9 | 1.513108 |
| C9 | C13 | 1.474457 |
| C9 | H30 | 1.084566 |
| C10 | H32 | 1.088105 |
| C10 | H33 | 1.091315 |
| C10 | H31 | 1.091063 |
| C11 | H34 | 1.091258 |
| C11 | H36 | 1.089171 |
| C11 | H35 | 1.091006 |
| C12 | C14 | 1.326737 |
| C12 | H37 | 1.083525 |
| C15 | C17 | 1.463565 |
| C15 | H38 | 1.094867 |
| C15 | C16 | 1.512582 |
| C16 | C18 | 1.390867 |
| C16 | C19 | 1.384611 |
| C18 | C20 | 1.387097 |
| C18 | H39 | 1.082495 |
| C19 | H40 | 1.082324 |
| C19 | C21 | 1.389608 |
| C20 | C22 | 1.392461 |
| C21 | H41 | 1.081665 |
| C21 | C22 | 1.383043 |
| C22 | H42 | 1.082522 |
| C23 | C24 | 1.386672 |
| C23 | C25 | 1.384761 |
| C24 | C26 | 1.387759 |
| C24 | H43 | 1.082674 |
| C25 | C27 | 1.388514 |
| C25 | H44 | 1.082481 |
| C26 | C28 | 1.389004 |
| C26 | H45 | 1.081966 |
| C27 | C28 | 1.387914 |
| C27 | H46 | 1.081804 |
| C28 | H47 | 1.081586 |
Solvation input
| CPCM Dielectric | -0.03811375Eh |
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 | -2050.67142900 | Eh |
| Nuclear Repulsion | 2927.40843084 | Eh |
| Electronic Energy | -4978.07985984 | Eh |
| One Electron Energy | -8630.12152634 | Eh |
| Two Electron Energy | 3652.04166649 | Eh |
| Potential Energy | -4095.13220586 | Eh |
| Kinetic Energy | 2044.46077686 | Eh |
| Virial Ratio | 2.00303779 | |
| Dispersion correction | -0.028807059 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.54929 | 14.13641 | 0.58712 |
| y | -9.85926 | 8.84194 | -1.01732 |
| z | 10.48430 | -9.08589 | 1.39841 |
| μ [Debye] | 4.64197 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.671429 | Eh |
| Final Single Point Energy | -2050.70023606 | |
| CPCM Dielectric | -0.03811375 | Eh |
| Nuclear Repulsion | 2927.40843084 | Eh |
| Dispersion correction | -0.028807059 | Eh |
Report data
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