GENERAL INFO
| Title: | Cypermethrin_zeta_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421055 |
| 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 | 1.721317 |
| Cl2 | C14 | 1.723387 |
| O3 | C13 | 1.347264 |
| O3 | C15 | 1.418781 |
| O4 | C13 | 1.202125 |
| O5 | C20 | 1.362627 |
| O5 | C23 | 1.369888 |
| N6 | C17 | 1.147762 |
| C7 | C8 | 1.502610 |
| C7 | C11 | 1.509438 |
| C7 | C10 | 1.509320 |
| C7 | C9 | 1.517768 |
| C8 | C12 | 1.467866 |
| C8 | H29 | 1.083988 |
| C8 | C9 | 1.512633 |
| C9 | H30 | 1.084459 |
| C9 | C13 | 1.472781 |
| C10 | H33 | 1.087834 |
| C10 | H31 | 1.091822 |
| C10 | H32 | 1.091153 |
| C11 | H35 | 1.089284 |
| C11 | H36 | 1.091561 |
| C11 | H34 | 1.091303 |
| C12 | C14 | 1.326650 |
| C12 | H37 | 1.083478 |
| C15 | H38 | 1.095554 |
| C15 | C16 | 1.516492 |
| C15 | C17 | 1.464936 |
| C16 | C19 | 1.388593 |
| C16 | C18 | 1.390310 |
| C18 | C20 | 1.388288 |
| C18 | H39 | 1.082292 |
| C19 | H40 | 1.082391 |
| C19 | C21 | 1.387703 |
| C20 | C22 | 1.388831 |
| C21 | H41 | 1.081927 |
| C21 | C22 | 1.383436 |
| C22 | H42 | 1.082467 |
| C23 | C25 | 1.389772 |
| C23 | C24 | 1.387526 |
| C24 | H43 | 1.082999 |
| C24 | C26 | 1.387958 |
| C25 | H44 | 1.082986 |
| C25 | C27 | 1.387083 |
| C26 | H45 | 1.082438 |
| C26 | C28 | 1.387830 |
| C27 | H46 | 1.082299 |
| C27 | C28 | 1.388921 |
| C28 | H47 | 1.082004 |
Solvation input
| CPCM Dielectric | -0.02952370Eh |
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 | -2050.68551805 | Eh |
| Nuclear Repulsion | 2784.04298585 | Eh |
| Electronic Energy | -4834.72850390 | Eh |
| One Electron Energy | -8342.82744107 | Eh |
| Two Electron Energy | 3508.09893716 | Eh |
| Potential Energy | -4095.13892618 | Eh |
| Kinetic Energy | 2044.45340813 | Eh |
| Virial Ratio | 2.00304830 | |
| Dispersion correction | -0.026355436 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.33108 | -5.46394 | -1.13286 |
| y | -36.38274 | 34.45838 | -1.92436 |
| z | 1.35948 | -1.37728 | -0.01780 |
| μ [Debye] | 5.67616 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68551805 | Eh |
| Final Single Point Energy | -2050.71187349 | |
| CPCM Dielectric | -0.0295237 | Eh |
| Nuclear Repulsion | 2784.04298585 | Eh |
| Dispersion correction | -0.026355436 | Eh |
Report data
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