GENERAL INFO
| Title: | Cypermethrin_zeta_CONF348_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458149 |
| 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 | 1.719256 |
| Cl2 | C14 | 1.720516 |
| O3 | C15 | 1.426487 |
| O3 | C13 | 1.345662 |
| O4 | C13 | 1.204168 |
| O5 | C23 | 1.370366 |
| O5 | C20 | 1.360030 |
| N6 | C17 | 1.148058 |
| C7 | C8 | 1.489293 |
| C7 | C11 | 1.508711 |
| C7 | C9 | 1.524720 |
| C7 | C10 | 1.508270 |
| C8 | C12 | 1.479430 |
| C8 | H29 | 1.087614 |
| C8 | C9 | 1.511107 |
| C9 | H30 | 1.083882 |
| C9 | C13 | 1.470458 |
| C10 | H31 | 1.091750 |
| C10 | H32 | 1.091892 |
| C10 | H33 | 1.087887 |
| C11 | H36 | 1.091289 |
| C11 | H35 | 1.091855 |
| C11 | H34 | 1.090534 |
| C12 | C14 | 1.325051 |
| C12 | H37 | 1.084447 |
| C15 | H38 | 1.093586 |
| C15 | C17 | 1.463723 |
| C15 | C16 | 1.508196 |
| C16 | C18 | 1.389584 |
| C16 | C19 | 1.389945 |
| C18 | H39 | 1.083540 |
| C18 | C20 | 1.389632 |
| C19 | H40 | 1.082645 |
| C19 | C21 | 1.386261 |
| C20 | C22 | 1.389518 |
| C21 | H41 | 1.081997 |
| C21 | C22 | 1.384853 |
| C22 | H42 | 1.082728 |
| C23 | C25 | 1.387097 |
| C23 | C24 | 1.389369 |
| C24 | C26 | 1.387436 |
| C24 | H43 | 1.083194 |
| C25 | H44 | 1.083082 |
| C25 | C27 | 1.387990 |
| C26 | H45 | 1.082512 |
| C26 | C28 | 1.389062 |
| C27 | H46 | 1.082506 |
| C27 | C28 | 1.387894 |
| C28 | H47 | 1.082113 |
Solvation input
| CPCM Dielectric | -0.02864524Eh |
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 | -2050.68358826 | Eh |
| Nuclear Repulsion | 2736.23042735 | Eh |
| Electronic Energy | -4786.91401561 | Eh |
| One Electron Energy | -8248.13679075 | Eh |
| Two Electron Energy | 3461.22277514 | Eh |
| Potential Energy | -4095.15458428 | Eh |
| Kinetic Energy | 2044.47099603 | Eh |
| Virial Ratio | 2.00303873 | |
| Dispersion correction | -0.023960022 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.40991 | -13.35118 | 0.05873 |
| y | -13.29634 | 14.04536 | 0.74902 |
| z | 28.23046 | -25.63912 | 2.59134 |
| μ [Debye] | 6.85793 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68358826 | Eh |
| Final Single Point Energy | -2050.70754828 | |
| CPCM Dielectric | -0.02864524 | Eh |
| Nuclear Repulsion | 2736.23042735 | Eh |
| Dispersion correction | -0.023960022 | Eh |
Report data
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