GENERAL INFO
| Title: | Cypermethrin_theta_CONF116_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457651 |
| 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 | 1.721834 |
| Cl2 | C14 | 1.722169 |
| O3 | C13 | 1.338531 |
| O3 | C15 | 1.425875 |
| O4 | C13 | 1.204831 |
| O5 | C20 | 1.358491 |
| O5 | C23 | 1.375678 |
| N6 | C17 | 1.148312 |
| C7 | C11 | 1.509872 |
| C7 | C10 | 1.509307 |
| C7 | C8 | 1.502041 |
| C7 | C9 | 1.516328 |
| C8 | C12 | 1.468256 |
| C8 | H29 | 1.083298 |
| C8 | C9 | 1.517439 |
| C9 | C13 | 1.474591 |
| C9 | H30 | 1.084436 |
| C10 | H31 | 1.091559 |
| C10 | H32 | 1.087562 |
| C10 | H33 | 1.091619 |
| C11 | H36 | 1.089334 |
| C11 | H34 | 1.091582 |
| C11 | H35 | 1.091323 |
| C12 | C14 | 1.326911 |
| C12 | H37 | 1.083684 |
| C15 | C17 | 1.464460 |
| C15 | H38 | 1.093760 |
| C15 | C16 | 1.508594 |
| C16 | C18 | 1.393544 |
| C16 | C19 | 1.385184 |
| C18 | C20 | 1.386720 |
| C18 | H39 | 1.083720 |
| C19 | C21 | 1.389860 |
| C19 | H40 | 1.082084 |
| C20 | C22 | 1.393902 |
| C21 | C22 | 1.381533 |
| C21 | H41 | 1.081975 |
| C22 | H42 | 1.082884 |
| C23 | C25 | 1.385999 |
| C23 | C24 | 1.386524 |
| C24 | H43 | 1.083012 |
| C24 | C26 | 1.387974 |
| C25 | C27 | 1.388145 |
| C25 | H44 | 1.082882 |
| C26 | H45 | 1.082068 |
| C26 | C28 | 1.388267 |
| C27 | C28 | 1.387954 |
| C27 | H46 | 1.082256 |
| C28 | H47 | 1.082221 |
Solvation input
| CPCM Dielectric | -0.03057722Eh |
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 | -2050.68460959 | Eh |
| Nuclear Repulsion | 2844.02247702 | Eh |
| Electronic Energy | -4894.70708660 | Eh |
| One Electron Energy | -8463.45279765 | Eh |
| Two Electron Energy | 3568.74571104 | Eh |
| Potential Energy | -4095.15310926 | Eh |
| Kinetic Energy | 2044.46849967 | Eh |
| Virial Ratio | 2.00304045 | |
| Dispersion correction | -0.025558787 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.35331 | 15.67704 | 0.32373 |
| y | -7.78158 | 6.81536 | -0.96623 |
| z | -8.80806 | 9.39960 | 0.59154 |
| μ [Debye] | 2.99492 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68460959 | Eh |
| Final Single Point Energy | -2050.71016837 | |
| CPCM Dielectric | -0.03057722 | Eh |
| Nuclear Repulsion | 2844.02247702 | Eh |
| Dispersion correction | -0.025558787 | Eh |
Report data
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