GENERAL INFO
| Title: | Cypermethrin_theta_CONF88_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457791 |
| 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 | 1.721637 |
| Cl2 | C14 | 1.722933 |
| O3 | C15 | 1.425701 |
| O3 | C13 | 1.343258 |
| O4 | C13 | 1.204016 |
| O5 | C20 | 1.364316 |
| O5 | C23 | 1.370162 |
| N6 | C17 | 1.148179 |
| C7 | C11 | 1.510011 |
| C7 | C8 | 1.500135 |
| C7 | C10 | 1.508587 |
| C7 | C9 | 1.516388 |
| C8 | H29 | 1.084388 |
| C8 | C12 | 1.467472 |
| C8 | C9 | 1.518049 |
| C9 | H30 | 1.084014 |
| C9 | C13 | 1.472535 |
| C10 | H31 | 1.091678 |
| C10 | H33 | 1.091901 |
| C10 | H32 | 1.087218 |
| C11 | H35 | 1.091747 |
| C11 | H36 | 1.089339 |
| C11 | H34 | 1.092206 |
| C12 | C14 | 1.327452 |
| C12 | H37 | 1.083744 |
| C15 | C17 | 1.465269 |
| C15 | H38 | 1.094641 |
| C15 | C16 | 1.507876 |
| C16 | C19 | 1.388074 |
| C16 | C18 | 1.389903 |
| C18 | C20 | 1.386540 |
| C18 | H39 | 1.084414 |
| C19 | H40 | 1.082125 |
| C19 | C21 | 1.387696 |
| C20 | C22 | 1.388632 |
| C21 | H41 | 1.081989 |
| C21 | C22 | 1.385649 |
| C22 | H42 | 1.082732 |
| C23 | C25 | 1.389970 |
| C23 | C24 | 1.387228 |
| C24 | C26 | 1.387848 |
| C24 | H43 | 1.083006 |
| C25 | H44 | 1.082988 |
| C25 | C27 | 1.387135 |
| C26 | H45 | 1.082419 |
| C26 | C28 | 1.388013 |
| C27 | H46 | 1.082527 |
| C27 | C28 | 1.388584 |
| C28 | H47 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.03035260Eh |
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 | -2050.68704485 | Eh |
| Nuclear Repulsion | 2684.36693603 | Eh |
| Electronic Energy | -4735.05398088 | Eh |
| One Electron Energy | -8144.24423037 | Eh |
| Two Electron Energy | 3409.19024949 | Eh |
| Potential Energy | -4095.15696879 | Eh |
| Kinetic Energy | 2044.46992394 | Eh |
| Virial Ratio | 2.00304095 | |
| Dispersion correction | -0.023219479 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.18677 | 7.25474 | 0.06797 |
| y | 31.35996 | -31.16192 | 0.19804 |
| z | 21.51699 | -19.95618 | 1.56080 |
| μ [Debye] | 4.00278 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68704485 | Eh |
| Final Single Point Energy | -2050.71026433 | |
| CPCM Dielectric | -0.0303526 | Eh |
| Nuclear Repulsion | 2684.36693603 | Eh |
| Dispersion correction | -0.023219479 | Eh |
Report data
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