GENERAL INFO
| Title: | Cypermethrin_theta_CONF312_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421451 |
| 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 | 1.721013 |
| Cl2 | C14 | 1.719803 |
| O3 | C15 | 1.422418 |
| O3 | C13 | 1.345208 |
| O4 | C13 | 1.204218 |
| O5 | C20 | 1.365015 |
| O5 | C23 | 1.369331 |
| N6 | C17 | 1.148600 |
| C7 | C10 | 1.508705 |
| C7 | C8 | 1.486876 |
| C7 | C11 | 1.509269 |
| C7 | C9 | 1.521425 |
| C8 | H29 | 1.087178 |
| C8 | C12 | 1.478419 |
| C8 | C9 | 1.520014 |
| C9 | H30 | 1.083913 |
| C9 | C13 | 1.468401 |
| C10 | H32 | 1.087465 |
| C10 | H31 | 1.091784 |
| C10 | H33 | 1.091598 |
| C11 | H36 | 1.091125 |
| C11 | H34 | 1.090298 |
| C11 | H35 | 1.091653 |
| C12 | H37 | 1.083344 |
| C12 | C14 | 1.325902 |
| C15 | C16 | 1.512205 |
| C15 | H38 | 1.092508 |
| C15 | C17 | 1.467240 |
| C16 | C19 | 1.390767 |
| C16 | C18 | 1.387594 |
| C18 | C20 | 1.387360 |
| C18 | H39 | 1.083139 |
| C19 | C21 | 1.385880 |
| C19 | H40 | 1.082889 |
| C20 | C22 | 1.388564 |
| C21 | H41 | 1.081973 |
| C21 | C22 | 1.386256 |
| C22 | H42 | 1.082782 |
| C23 | C25 | 1.387654 |
| C23 | C24 | 1.390105 |
| C24 | C26 | 1.387396 |
| C24 | H43 | 1.083092 |
| C25 | C27 | 1.387782 |
| C25 | H44 | 1.083001 |
| C26 | H45 | 1.082473 |
| C26 | C28 | 1.388673 |
| C27 | H46 | 1.082465 |
| C27 | C28 | 1.388015 |
| C28 | H47 | 1.082086 |
Solvation input
| CPCM Dielectric | -0.03196064Eh |
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 | -2050.68207470 | Eh |
| Nuclear Repulsion | 2876.09552143 | Eh |
| Electronic Energy | -4926.77759613 | Eh |
| One Electron Energy | -8528.40525694 | Eh |
| Two Electron Energy | 3601.62766081 | Eh |
| Potential Energy | -4095.16119612 | Eh |
| Kinetic Energy | 2044.47912142 | Eh |
| Virial Ratio | 2.00303400 | |
| Dispersion correction | -0.026806921 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.03477 | 1.28474 | 1.31952 |
| y | -4.53008 | 3.48237 | -1.04771 |
| z | -14.44294 | 16.66454 | 2.22160 |
| μ [Debye] | 7.08717 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6820747 | Eh |
| Final Single Point Energy | -2050.70888162 | |
| CPCM Dielectric | -0.03196064 | Eh |
| Nuclear Repulsion | 2876.09552143 | Eh |
| Dispersion correction | -0.026806921 | Eh |
Report data
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