GENERAL INFO
| Title: | Cypermethrin_theta_CONF159_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457682 |
| 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 | 1.721747 |
| Cl2 | C14 | 1.722445 |
| O3 | C15 | 1.422884 |
| O3 | C13 | 1.339691 |
| O4 | C13 | 1.204857 |
| O5 | C20 | 1.361848 |
| O5 | C23 | 1.368668 |
| N6 | C17 | 1.148325 |
| C7 | C9 | 1.515972 |
| C7 | C8 | 1.497813 |
| C7 | C11 | 1.510615 |
| C7 | C10 | 1.509601 |
| C8 | C9 | 1.524574 |
| C8 | H29 | 1.083479 |
| C8 | C12 | 1.468009 |
| C9 | H30 | 1.084082 |
| C9 | C13 | 1.473599 |
| C10 | H32 | 1.091116 |
| C10 | H31 | 1.091496 |
| C10 | H33 | 1.087010 |
| C11 | H36 | 1.089336 |
| C11 | H34 | 1.091494 |
| C11 | H35 | 1.091119 |
| C12 | C14 | 1.327055 |
| C12 | H37 | 1.083257 |
| C15 | C16 | 1.510735 |
| C15 | H38 | 1.094567 |
| C15 | C17 | 1.463600 |
| C16 | C18 | 1.385876 |
| C16 | C19 | 1.390378 |
| C18 | H39 | 1.083003 |
| C18 | C20 | 1.389732 |
| C19 | H40 | 1.083125 |
| C19 | C21 | 1.385295 |
| C20 | C22 | 1.388060 |
| C21 | H41 | 1.081948 |
| C21 | C22 | 1.386621 |
| C22 | H42 | 1.082819 |
| C23 | C24 | 1.390182 |
| C23 | C25 | 1.388348 |
| C24 | C26 | 1.387995 |
| C24 | H43 | 1.082996 |
| C25 | C27 | 1.387202 |
| C25 | H44 | 1.083169 |
| C26 | H45 | 1.082527 |
| C26 | C28 | 1.388127 |
| C27 | C28 | 1.388221 |
| C27 | H46 | 1.082507 |
| C28 | H47 | 1.082059 |
Solvation input
| CPCM Dielectric | -0.03100462Eh |
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 | -2050.68341612 | Eh |
| Nuclear Repulsion | 2783.99680345 | Eh |
| Electronic Energy | -4834.68021957 | Eh |
| One Electron Energy | -8343.26207088 | Eh |
| Two Electron Energy | 3508.58185131 | Eh |
| Potential Energy | -4095.15280805 | Eh |
| Kinetic Energy | 2044.46939193 | Eh |
| Virial Ratio | 2.00303943 | |
| Dispersion correction | -0.025112061 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.56220 | 5.00204 | 1.43985 |
| y | 0.20770 | -0.93449 | -0.72678 |
| z | 28.97241 | -28.00728 | 0.96513 |
| μ [Debye] | 4.77753 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68341612 | Eh |
| Final Single Point Energy | -2050.70852818 | |
| CPCM Dielectric | -0.03100462 | Eh |
| Nuclear Repulsion | 2783.99680345 | Eh |
| Dispersion correction | -0.025112061 | Eh |
Report data
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