GENERAL INFO
| Title: | Cypermethrin_theta_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457787 |
| 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 | 1.721588 |
| Cl2 | C14 | 1.722667 |
| O3 | C13 | 1.343212 |
| O3 | C15 | 1.425123 |
| O4 | C13 | 1.203916 |
| O5 | C20 | 1.363516 |
| O5 | C23 | 1.370751 |
| N6 | C17 | 1.148459 |
| C7 | C11 | 1.509955 |
| C7 | C8 | 1.500073 |
| C7 | C10 | 1.508957 |
| C7 | C9 | 1.516748 |
| C8 | H29 | 1.084054 |
| C8 | C12 | 1.467306 |
| C8 | C9 | 1.518832 |
| C9 | H30 | 1.083967 |
| C9 | C13 | 1.472579 |
| C10 | H31 | 1.091464 |
| C10 | H33 | 1.091616 |
| C10 | H32 | 1.087199 |
| C11 | H36 | 1.091231 |
| C11 | H34 | 1.089331 |
| C11 | H35 | 1.091548 |
| C12 | C14 | 1.326894 |
| C12 | H37 | 1.083432 |
| C15 | C16 | 1.508803 |
| C15 | H38 | 1.094538 |
| C15 | C17 | 1.464582 |
| C16 | C19 | 1.387491 |
| C16 | C18 | 1.390279 |
| C18 | C20 | 1.386959 |
| C18 | H39 | 1.084162 |
| C19 | C21 | 1.387859 |
| C19 | H40 | 1.082059 |
| C20 | C22 | 1.389397 |
| C21 | H41 | 1.081845 |
| C21 | C22 | 1.384882 |
| C22 | H42 | 1.082782 |
| C23 | C25 | 1.389727 |
| C23 | C24 | 1.386751 |
| C24 | C26 | 1.388083 |
| C24 | H43 | 1.082659 |
| C25 | H44 | 1.082838 |
| C25 | C27 | 1.386939 |
| C26 | H45 | 1.082217 |
| C26 | C28 | 1.387447 |
| C27 | H46 | 1.082204 |
| C27 | C28 | 1.388534 |
| C28 | H47 | 1.082016 |
Solvation input
| CPCM Dielectric | -0.03019289Eh |
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 | -2050.68707339 | Eh |
| Nuclear Repulsion | 2688.48001828 | Eh |
| Electronic Energy | -4739.16709167 | Eh |
| One Electron Energy | -8152.47003868 | Eh |
| Two Electron Energy | 3413.30294701 | Eh |
| Potential Energy | -4095.16391855 | Eh |
| Kinetic Energy | 2044.47684516 | Eh |
| Virial Ratio | 2.00303756 | |
| Dispersion correction | -0.023217999 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.02216 | 6.26860 | 0.24644 |
| y | 31.29513 | -31.05594 | 0.23919 |
| z | 21.58015 | -20.00194 | 1.57821 |
| μ [Debye] | 4.10536 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68707339 | Eh |
| Final Single Point Energy | -2050.71029138 | |
| CPCM Dielectric | -0.03019289 | Eh |
| Nuclear Repulsion | 2688.48001828 | Eh |
| Dispersion correction | -0.023217999 | Eh |
Report data
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