GENERAL INFO
| Title: | Cypermethrin_theta_CONF103_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457642 |
| 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 | 1.721144 |
| Cl2 | C14 | 1.719554 |
| O3 | C15 | 1.424439 |
| O3 | C13 | 1.345041 |
| O4 | C13 | 1.204242 |
| O5 | C20 | 1.366414 |
| O5 | C23 | 1.371908 |
| N6 | C17 | 1.148807 |
| C7 | C8 | 1.487205 |
| C7 | C10 | 1.508595 |
| C7 | C11 | 1.509595 |
| C7 | C9 | 1.520651 |
| C8 | H29 | 1.087959 |
| C8 | C12 | 1.478611 |
| C8 | C9 | 1.519188 |
| C9 | H30 | 1.083734 |
| C9 | C13 | 1.468626 |
| C10 | H32 | 1.087465 |
| C10 | H31 | 1.091701 |
| C10 | H33 | 1.091445 |
| C11 | H36 | 1.091265 |
| C11 | H34 | 1.090728 |
| C11 | H35 | 1.091720 |
| C12 | H37 | 1.084137 |
| C12 | C14 | 1.325838 |
| C15 | C16 | 1.510081 |
| C15 | H38 | 1.092299 |
| C15 | C17 | 1.466447 |
| C16 | C18 | 1.386941 |
| C16 | C19 | 1.391459 |
| C18 | C20 | 1.388641 |
| C18 | H39 | 1.082213 |
| C19 | C21 | 1.385415 |
| C19 | H40 | 1.082885 |
| C20 | C22 | 1.385929 |
| C21 | C22 | 1.387666 |
| C21 | H41 | 1.081822 |
| C22 | H42 | 1.082697 |
| C23 | C25 | 1.386993 |
| C23 | C24 | 1.390131 |
| C24 | H43 | 1.082669 |
| C24 | C26 | 1.386522 |
| C25 | C27 | 1.388361 |
| C25 | H44 | 1.082766 |
| C26 | H45 | 1.082624 |
| C26 | C28 | 1.388611 |
| C27 | H46 | 1.082405 |
| C27 | C28 | 1.387715 |
| C28 | H47 | 1.082002 |
Solvation input
| CPCM Dielectric | -0.03261388Eh |
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 | -2050.67978456 | Eh |
| Nuclear Repulsion | 2987.30177198 | Eh |
| Electronic Energy | -5037.98155654 | Eh |
| One Electron Energy | -8750.89371311 | Eh |
| Two Electron Energy | 3712.91215658 | Eh |
| Potential Energy | -4095.17151035 | Eh |
| Kinetic Energy | 2044.49172579 | Eh |
| Virial Ratio | 2.00302670 | |
| Dispersion correction | -0.030138190 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.00876 | -6.18947 | 0.81928 |
| y | -8.65497 | 7.06517 | -1.58981 |
| z | -20.05906 | 21.91737 | 1.85832 |
| μ [Debye] | 6.55569 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67978456 | Eh |
| Final Single Point Energy | -2050.70992275 | |
| CPCM Dielectric | -0.03261388 | Eh |
| Nuclear Repulsion | 2987.30177198 | Eh |
| Dispersion correction | -0.030138190 | Eh |
Report data
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