GENERAL INFO
| Title: | Cypermethrin_beta_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421855 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.719073 |
| Cl2 | C14 | 1.719910 |
| O3 | C13 | 1.345462 |
| O3 | C15 | 1.422803 |
| O4 | C13 | 1.204201 |
| O5 | C23 | 1.369298 |
| O5 | C20 | 1.363933 |
| N6 | C17 | 1.148226 |
| C7 | C10 | 1.508449 |
| C7 | C9 | 1.519863 |
| C7 | C11 | 1.509465 |
| C7 | C8 | 1.486867 |
| C8 | C12 | 1.477350 |
| C8 | H29 | 1.086949 |
| C8 | C9 | 1.523010 |
| C9 | H30 | 1.083834 |
| C9 | C13 | 1.470187 |
| C10 | H33 | 1.091650 |
| C10 | H32 | 1.091264 |
| C10 | H31 | 1.087189 |
| C11 | H36 | 1.091749 |
| C11 | H35 | 1.090469 |
| C11 | H34 | 1.091219 |
| C12 | C14 | 1.325747 |
| C12 | H37 | 1.083579 |
| C15 | H38 | 1.094761 |
| C15 | C16 | 1.511013 |
| C15 | C17 | 1.464137 |
| C16 | C19 | 1.390390 |
| C16 | C18 | 1.385373 |
| C18 | H39 | 1.083239 |
| C18 | C20 | 1.389053 |
| C19 | C21 | 1.385576 |
| C19 | H40 | 1.082918 |
| C20 | C22 | 1.387173 |
| C21 | H41 | 1.081987 |
| C21 | C22 | 1.387421 |
| C22 | H42 | 1.082733 |
| C23 | C24 | 1.390187 |
| C23 | C25 | 1.387936 |
| C24 | H43 | 1.082949 |
| C24 | C26 | 1.387478 |
| C25 | H44 | 1.082898 |
| C25 | C27 | 1.387343 |
| C26 | C28 | 1.388253 |
| C26 | H45 | 1.082377 |
| C27 | H46 | 1.082432 |
| C27 | C28 | 1.388026 |
| C28 | H47 | 1.082006 |
Solvation input
| CPCM Dielectric | -0.02998121Eh |
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 | -2050.68371660 | Eh |
| Nuclear Repulsion | 2841.84232982 | Eh |
| Electronic Energy | -4892.52604642 | Eh |
| One Electron Energy | -8459.38169236 | Eh |
| Two Electron Energy | 3566.85564594 | Eh |
| Potential Energy | -4095.16581126 | Eh |
| Kinetic Energy | 2044.48209466 | Eh |
| Virial Ratio | 2.00303335 | |
| Dispersion correction | -0.026181425 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.36963 | 1.30517 | -2.06445 |
| y | -1.45244 | 0.79138 | -0.66106 |
| z | 29.06967 | -28.21270 | 0.85697 |
| μ [Debye] | 5.92483 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6837166 | Eh |
| Final Single Point Energy | -2050.70989803 | |
| CPCM Dielectric | -0.02998121 | Eh |
| Nuclear Repulsion | 2841.84232982 | Eh |
| Dispersion correction | -0.026181425 | Eh |
Report data
This HTML file
