GENERAL INFO
| Title: | Cypermethrin_zeta_CONF231_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458109 |
| 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 | 1.721110 |
| Cl2 | C14 | 1.722460 |
| O3 | C15 | 1.428668 |
| O3 | C13 | 1.343216 |
| O4 | C13 | 1.203885 |
| O5 | C20 | 1.363265 |
| O5 | C23 | 1.369965 |
| N6 | C17 | 1.148582 |
| C7 | C8 | 1.500729 |
| C7 | C11 | 1.509358 |
| C7 | C10 | 1.509201 |
| C7 | C9 | 1.516909 |
| C8 | C12 | 1.467371 |
| C8 | H29 | 1.083888 |
| C8 | C9 | 1.517169 |
| C9 | H30 | 1.084110 |
| C9 | C13 | 1.472546 |
| C10 | H32 | 1.087656 |
| C10 | H31 | 1.091670 |
| C10 | H33 | 1.091966 |
| C11 | H34 | 1.091598 |
| C11 | H36 | 1.089359 |
| C11 | H35 | 1.091405 |
| C12 | C14 | 1.327513 |
| C12 | H37 | 1.083674 |
| C15 | C16 | 1.507915 |
| C15 | H38 | 1.093508 |
| C15 | C17 | 1.463790 |
| C16 | C19 | 1.389315 |
| C16 | C18 | 1.389621 |
| C18 | C20 | 1.386854 |
| C18 | H39 | 1.083034 |
| C19 | H40 | 1.082949 |
| C19 | C21 | 1.386684 |
| C20 | C22 | 1.390034 |
| C21 | H41 | 1.081940 |
| C21 | C22 | 1.385640 |
| C22 | H42 | 1.082641 |
| C23 | C25 | 1.386981 |
| C23 | C24 | 1.389738 |
| C24 | C26 | 1.387107 |
| C24 | H43 | 1.083051 |
| C25 | H44 | 1.082946 |
| C25 | C27 | 1.387512 |
| C26 | C28 | 1.388460 |
| C26 | H45 | 1.082487 |
| C27 | H46 | 1.082377 |
| C27 | C28 | 1.387776 |
| C28 | H47 | 1.081984 |
Solvation input
| CPCM Dielectric | -0.02952107Eh |
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 | -2050.68622949 | Eh |
| Nuclear Repulsion | 2675.63634604 | Eh |
| Electronic Energy | -4726.32257553 | Eh |
| One Electron Energy | -8126.39510235 | Eh |
| Two Electron Energy | 3400.07252682 | Eh |
| Potential Energy | -4095.15368889 | Eh |
| Kinetic Energy | 2044.46745940 | Eh |
| Virial Ratio | 2.00304176 | |
| Dispersion correction | -0.022915130 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.13569 | 1.55055 | -1.58514 |
| y | -43.71688 | 41.51498 | -2.20190 |
| z | -5.74185 | 4.66833 | -1.07352 |
| μ [Debye] | 7.41642 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68622949 | Eh |
| Final Single Point Energy | -2050.70914462 | |
| CPCM Dielectric | -0.02952107 | Eh |
| Nuclear Repulsion | 2675.63634604 | Eh |
| Dispersion correction | -0.022915130 | Eh |
Report data
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