GENERAL INFO
| Title: | Cypermethrin_theta_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457710 |
| 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 | 1.721045 |
| Cl2 | C14 | 1.722505 |
| O3 | C15 | 1.412563 |
| O3 | C13 | 1.349176 |
| O4 | C13 | 1.201715 |
| O5 | C23 | 1.370101 |
| O5 | C20 | 1.363971 |
| N6 | C17 | 1.148206 |
| C7 | C10 | 1.508089 |
| C7 | C8 | 1.500554 |
| C7 | C11 | 1.509621 |
| C7 | C9 | 1.517505 |
| C8 | C12 | 1.468213 |
| C8 | H29 | 1.084085 |
| C8 | C9 | 1.516928 |
| C9 | H30 | 1.084151 |
| C9 | C13 | 1.472031 |
| C10 | H33 | 1.091176 |
| C10 | H31 | 1.087003 |
| C10 | H32 | 1.091316 |
| C11 | H35 | 1.091294 |
| C11 | H34 | 1.089318 |
| C11 | H36 | 1.091523 |
| C12 | H37 | 1.083586 |
| C12 | C14 | 1.326823 |
| C15 | H38 | 1.095308 |
| C15 | C16 | 1.517370 |
| C15 | C17 | 1.466393 |
| C16 | C19 | 1.390967 |
| C16 | C18 | 1.386273 |
| C18 | C20 | 1.391074 |
| C18 | H39 | 1.082083 |
| C19 | C21 | 1.384914 |
| C19 | H40 | 1.083341 |
| C20 | C22 | 1.385905 |
| C21 | C22 | 1.386383 |
| C21 | H41 | 1.082008 |
| C22 | H42 | 1.082496 |
| C23 | C25 | 1.389669 |
| C23 | C24 | 1.386882 |
| C24 | H43 | 1.082943 |
| C24 | C26 | 1.388222 |
| C25 | H44 | 1.083076 |
| C25 | C27 | 1.386949 |
| C26 | C28 | 1.387736 |
| C26 | H45 | 1.082503 |
| C27 | H46 | 1.082311 |
| C27 | C28 | 1.389145 |
| C28 | H47 | 1.082050 |
Solvation input
| CPCM Dielectric | -0.03009643Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68518369 | Eh |
| Nuclear Repulsion | 2769.37659686 | Eh |
| Electronic Energy | -4820.06178055 | Eh |
| One Electron Energy | -8313.38619854 | Eh |
| Two Electron Energy | 3493.32441799 | Eh |
| Potential Energy | -4095.14785298 | Eh |
| Kinetic Energy | 2044.46266929 | Eh |
| Virial Ratio | 2.00304359 | |
| Dispersion correction | -0.025488431 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.41150 | 3.66883 | 1.25733 |
| y | 35.14501 | -33.36969 | 1.77532 |
| z | 14.52019 | -13.40019 | 1.12000 |
| μ [Debye] | 6.21939 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68518369 | Eh |
| Final Single Point Energy | -2050.71067212 | |
| CPCM Dielectric | -0.03009643 | Eh |
| Nuclear Repulsion | 2769.37659686 | Eh |
| Dispersion correction | -0.025488431 | Eh |
Report data
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