GENERAL INFO
| Title: | Cypermethrin_zeta_CONF87_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458205 |
| 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 | 1.721736 |
| Cl2 | C14 | 1.722470 |
| O3 | C13 | 1.343812 |
| O3 | C15 | 1.423265 |
| O4 | C13 | 1.203591 |
| O5 | C20 | 1.361889 |
| O5 | C23 | 1.370589 |
| N6 | C17 | 1.148400 |
| C7 | C11 | 1.509669 |
| C7 | C8 | 1.499630 |
| C7 | C10 | 1.508864 |
| C7 | C9 | 1.517641 |
| C8 | H29 | 1.083961 |
| C8 | C12 | 1.467130 |
| C8 | C9 | 1.518962 |
| C9 | H30 | 1.084064 |
| C9 | C13 | 1.472303 |
| C10 | H32 | 1.090897 |
| C10 | H31 | 1.091272 |
| C10 | H33 | 1.086824 |
| C11 | H35 | 1.091520 |
| C11 | H34 | 1.089216 |
| C11 | H36 | 1.091162 |
| C12 | C14 | 1.326772 |
| C12 | H37 | 1.083338 |
| C15 | C17 | 1.464737 |
| C15 | H38 | 1.094891 |
| C15 | C16 | 1.509380 |
| C16 | C19 | 1.386392 |
| C16 | C18 | 1.390883 |
| C18 | C20 | 1.386972 |
| C18 | H39 | 1.084021 |
| C19 | C21 | 1.388107 |
| C19 | H40 | 1.082225 |
| C20 | C22 | 1.390566 |
| C21 | H41 | 1.081925 |
| C21 | C22 | 1.383977 |
| C22 | H42 | 1.082751 |
| C23 | C25 | 1.389729 |
| C23 | C24 | 1.386651 |
| C24 | C26 | 1.388081 |
| C24 | H43 | 1.082961 |
| C25 | C27 | 1.387220 |
| C25 | H44 | 1.083061 |
| C26 | H45 | 1.082385 |
| C26 | C28 | 1.387632 |
| C27 | H46 | 1.082392 |
| C27 | C28 | 1.388815 |
| C28 | H47 | 1.082049 |
Solvation input
| CPCM Dielectric | -0.03066853Eh |
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 | -2050.68716622 | Eh |
| Nuclear Repulsion | 2705.51116667 | Eh |
| Electronic Energy | -4756.19833289 | Eh |
| One Electron Energy | -8186.48038550 | Eh |
| Two Electron Energy | 3430.28205261 | Eh |
| Potential Energy | -4095.16145242 | Eh |
| Kinetic Energy | 2044.47428620 | Eh |
| Virial Ratio | 2.00303886 | |
| Dispersion correction | -0.023319959 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.32396 | -4.78846 | -0.46450 |
| y | -32.28173 | 31.93030 | -0.35143 |
| z | 20.99186 | -19.44908 | 1.54278 |
| μ [Debye] | 4.19161 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68716622 | Eh |
| Final Single Point Energy | -2050.71048618 | |
| CPCM Dielectric | -0.03066853 | Eh |
| Nuclear Repulsion | 2705.51116667 | Eh |
| Dispersion correction | -0.023319959 | Eh |
Report data
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