GENERAL INFO
| Title: | Cypermethrin_zeta_CONF247_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421065 |
| 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 | 1.719172 |
| Cl2 | C14 | 1.721078 |
| O3 | C15 | 1.418135 |
| O3 | C13 | 1.345082 |
| O4 | C13 | 1.203259 |
| O5 | C20 | 1.364596 |
| O5 | C23 | 1.368310 |
| N6 | C17 | 1.148206 |
| C7 | C8 | 1.492728 |
| C7 | C11 | 1.508600 |
| C7 | C9 | 1.526300 |
| C7 | C10 | 1.508336 |
| C8 | H29 | 1.087554 |
| C8 | C12 | 1.480307 |
| C8 | C9 | 1.505198 |
| C9 | H30 | 1.084462 |
| C9 | C13 | 1.471139 |
| C10 | H31 | 1.091692 |
| C10 | H33 | 1.091659 |
| C10 | H32 | 1.088386 |
| C11 | H34 | 1.091941 |
| C11 | H36 | 1.090558 |
| C11 | H35 | 1.091282 |
| C12 | C14 | 1.325115 |
| C12 | H37 | 1.084310 |
| C15 | H38 | 1.095167 |
| C15 | C17 | 1.464394 |
| C15 | C16 | 1.513698 |
| C16 | C19 | 1.386301 |
| C16 | C18 | 1.388845 |
| C18 | H39 | 1.083403 |
| C18 | C20 | 1.385275 |
| C19 | H40 | 1.082643 |
| C19 | C21 | 1.388059 |
| C20 | C22 | 1.390083 |
| C21 | C22 | 1.385142 |
| C21 | H41 | 1.081907 |
| C22 | H42 | 1.082736 |
| C23 | C24 | 1.387914 |
| C23 | C25 | 1.390126 |
| C24 | H43 | 1.082909 |
| C24 | C26 | 1.386919 |
| C25 | H44 | 1.083143 |
| C25 | C27 | 1.387776 |
| C26 | H45 | 1.082385 |
| C26 | C28 | 1.388118 |
| C27 | H46 | 1.082389 |
| C27 | C28 | 1.388031 |
| C28 | H47 | 1.081987 |
Solvation input
| CPCM Dielectric | -0.03101795Eh |
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 | -2050.68391219 | Eh |
| Nuclear Repulsion | 2783.50644228 | Eh |
| Electronic Energy | -4834.19035446 | Eh |
| One Electron Energy | -8342.31782225 | Eh |
| Two Electron Energy | 3508.12746779 | Eh |
| Potential Energy | -4095.16933196 | Eh |
| Kinetic Energy | 2044.48541977 | Eh |
| Virial Ratio | 2.00303181 | |
| Dispersion correction | -0.026353267 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.37659 | 4.74628 | -1.63031 |
| y | -40.74894 | 39.56660 | -1.18234 |
| z | 11.50555 | -9.84844 | 1.65711 |
| μ [Debye] | 6.62909 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68391219 | Eh |
| Final Single Point Energy | -2050.71026546 | |
| CPCM Dielectric | -0.03101795 | Eh |
| Nuclear Repulsion | 2783.50644228 | Eh |
| Dispersion correction | -0.026353267 | Eh |
Report data
This HTML file
