GENERAL INFO
| Title: | Cypermethrin_zeta_CONF375_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458160 |
| 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 | 1.719788 |
| Cl2 | C14 | 1.719812 |
| O3 | C13 | 1.344710 |
| O3 | C15 | 1.417713 |
| O4 | C13 | 1.204882 |
| O5 | C20 | 1.361820 |
| O5 | C23 | 1.371191 |
| N6 | C17 | 1.148771 |
| C7 | C9 | 1.524348 |
| C7 | C11 | 1.509109 |
| C7 | C8 | 1.487770 |
| C7 | C10 | 1.507643 |
| C8 | C9 | 1.513804 |
| C8 | C12 | 1.479354 |
| C8 | H29 | 1.087384 |
| C9 | H30 | 1.084176 |
| C9 | C13 | 1.470109 |
| C10 | H33 | 1.091536 |
| C10 | H31 | 1.091457 |
| C10 | H32 | 1.087840 |
| C11 | H35 | 1.091241 |
| C11 | H34 | 1.091894 |
| C11 | H36 | 1.090573 |
| C12 | C14 | 1.325290 |
| C12 | H37 | 1.084135 |
| C15 | C17 | 1.469586 |
| C15 | H38 | 1.094108 |
| C15 | C16 | 1.508100 |
| C16 | C19 | 1.387453 |
| C16 | C18 | 1.389002 |
| C18 | C20 | 1.387277 |
| C18 | H39 | 1.083634 |
| C19 | C21 | 1.387235 |
| C19 | H40 | 1.082510 |
| C20 | C22 | 1.391525 |
| C21 | H41 | 1.081950 |
| C21 | C22 | 1.384948 |
| C22 | H42 | 1.082211 |
| C23 | C25 | 1.386358 |
| C23 | C24 | 1.389453 |
| C24 | H43 | 1.083208 |
| C24 | C26 | 1.386854 |
| C25 | C27 | 1.388267 |
| C25 | H44 | 1.082864 |
| C26 | H45 | 1.082386 |
| C26 | C28 | 1.388983 |
| C27 | C28 | 1.387581 |
| C27 | H46 | 1.082383 |
| C28 | H47 | 1.082020 |
Solvation input
| CPCM Dielectric | -0.03262688Eh |
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 | -2050.68520829 | Eh |
| Nuclear Repulsion | 2700.28115507 | Eh |
| Electronic Energy | -4750.96636336 | Eh |
| One Electron Energy | -8176.58064797 | Eh |
| Two Electron Energy | 3425.61428461 | Eh |
| Potential Energy | -4095.16443139 | Eh |
| Kinetic Energy | 2044.47922310 | Eh |
| Virial Ratio | 2.00303548 | |
| Dispersion correction | -0.023307502 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.14581 | -10.66664 | -0.52083 |
| y | -11.37529 | 10.91911 | -0.45619 |
| z | 33.62219 | -30.01778 | 3.60442 |
| μ [Debye] | 9.32920 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68520829 | Eh |
| Final Single Point Energy | -2050.70851579 | |
| CPCM Dielectric | -0.03262688 | Eh |
| Nuclear Repulsion | 2700.28115507 | Eh |
| Dispersion correction | -0.023307502 | Eh |
Report data
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