GENERAL INFO
| Title: | Cypermethrin_beta_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457254 |
| 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 | 1.721116 |
| Cl2 | C14 | 1.723148 |
| O3 | C15 | 1.420373 |
| O3 | C13 | 1.343881 |
| O4 | C13 | 1.203317 |
| O5 | C20 | 1.365000 |
| O5 | C23 | 1.370481 |
| N6 | C17 | 1.148415 |
| C7 | C9 | 1.516270 |
| C7 | C10 | 1.508831 |
| C7 | C8 | 1.500343 |
| C7 | C11 | 1.509565 |
| C8 | C9 | 1.519184 |
| C8 | H29 | 1.084246 |
| C8 | C12 | 1.467802 |
| C9 | H30 | 1.083977 |
| C9 | C13 | 1.472738 |
| C10 | H31 | 1.087505 |
| C10 | H33 | 1.091518 |
| C10 | H32 | 1.091727 |
| C11 | H35 | 1.091329 |
| C11 | H36 | 1.089154 |
| C11 | H34 | 1.091693 |
| C12 | H37 | 1.083496 |
| C12 | C14 | 1.326768 |
| C15 | C16 | 1.511424 |
| C15 | H38 | 1.095154 |
| C15 | C17 | 1.464998 |
| C16 | C19 | 1.387225 |
| C16 | C18 | 1.388449 |
| C18 | H39 | 1.083985 |
| C18 | C20 | 1.387853 |
| C19 | H40 | 1.082652 |
| C19 | C21 | 1.386888 |
| C20 | C22 | 1.388341 |
| C21 | H41 | 1.081943 |
| C21 | C22 | 1.385822 |
| C22 | H42 | 1.082664 |
| C23 | C24 | 1.386950 |
| C23 | C25 | 1.390051 |
| C24 | H43 | 1.082984 |
| C24 | C26 | 1.388253 |
| C25 | C27 | 1.386610 |
| C25 | H44 | 1.083133 |
| C26 | H45 | 1.082449 |
| C26 | C28 | 1.387912 |
| C27 | C28 | 1.388626 |
| C27 | H46 | 1.081850 |
| C28 | H47 | 1.082035 |
Solvation input
| CPCM Dielectric | -0.03148050Eh |
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 | -2050.68656449 | Eh |
| Nuclear Repulsion | 2861.87610689 | Eh |
| Electronic Energy | -4912.56267138 | Eh |
| One Electron Energy | -8498.97252916 | Eh |
| Two Electron Energy | 3586.40985778 | Eh |
| Potential Energy | -4095.15589842 | Eh |
| Kinetic Energy | 2044.46933392 | Eh |
| Virial Ratio | 2.00304100 | |
| Dispersion correction | -0.026493673 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.93598 | -11.80566 | -0.86968 |
| y | -12.37785 | 11.28183 | -1.09602 |
| z | -5.86641 | 6.36786 | 0.50146 |
| μ [Debye] | 3.77787 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68656449 | Eh |
| Final Single Point Energy | -2050.71305817 | |
| CPCM Dielectric | -0.0314805 | Eh |
| Nuclear Repulsion | 2861.87610689 | Eh |
| Dispersion correction | -0.026493673 | Eh |
Report data
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