GENERAL INFO
| Title: | Cypermethrin_theta_CONF135_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457666 |
| 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 | 1.721203 |
| Cl2 | C14 | 1.722985 |
| O3 | C13 | 1.343937 |
| O3 | C15 | 1.426732 |
| O4 | C13 | 1.203601 |
| O5 | C20 | 1.359776 |
| O5 | C23 | 1.372472 |
| N6 | C17 | 1.148068 |
| C7 | C10 | 1.509761 |
| C7 | C9 | 1.517645 |
| C7 | C11 | 1.509682 |
| C7 | C8 | 1.500762 |
| C8 | C9 | 1.519014 |
| C8 | H29 | 1.084135 |
| C8 | C12 | 1.468411 |
| C9 | H30 | 1.084130 |
| C9 | C13 | 1.472604 |
| C10 | H33 | 1.091096 |
| C10 | H32 | 1.091639 |
| C10 | H31 | 1.086809 |
| C11 | H36 | 1.091518 |
| C11 | H35 | 1.089009 |
| C11 | H34 | 1.091223 |
| C12 | C14 | 1.326956 |
| C12 | H37 | 1.083634 |
| C15 | C16 | 1.508794 |
| C15 | H38 | 1.093959 |
| C15 | C17 | 1.463862 |
| C16 | C19 | 1.386772 |
| C16 | C18 | 1.392178 |
| C18 | H39 | 1.083724 |
| C18 | C20 | 1.387190 |
| C19 | C21 | 1.388815 |
| C19 | H40 | 1.081932 |
| C20 | C22 | 1.392161 |
| C21 | C22 | 1.382825 |
| C21 | H41 | 1.082016 |
| C22 | H42 | 1.082693 |
| C23 | C25 | 1.386286 |
| C23 | C24 | 1.388967 |
| C24 | C26 | 1.386959 |
| C24 | H43 | 1.083519 |
| C25 | H44 | 1.083095 |
| C25 | C27 | 1.388668 |
| C26 | H45 | 1.082426 |
| C26 | C28 | 1.389727 |
| C27 | H46 | 1.082707 |
| C27 | C28 | 1.387594 |
| C28 | H47 | 1.082097 |
Solvation input
| CPCM Dielectric | -0.03032651Eh |
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 | -2050.68655915 | Eh |
| Nuclear Repulsion | 2710.13017077 | Eh |
| Electronic Energy | -4760.81672992 | Eh |
| One Electron Energy | -8195.45880266 | Eh |
| Two Electron Energy | 3434.64207275 | Eh |
| Potential Energy | -4095.14580330 | Eh |
| Kinetic Energy | 2044.45924415 | Eh |
| Virial Ratio | 2.00304595 | |
| Dispersion correction | -0.023263185 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.65686 | 7.35836 | 0.70150 |
| y | 27.83571 | -27.55175 | 0.28396 |
| z | 23.58297 | -21.59884 | 1.98413 |
| μ [Debye] | 5.39767 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68655915 | Eh |
| Final Single Point Energy | -2050.70982234 | |
| CPCM Dielectric | -0.03032651 | Eh |
| Nuclear Repulsion | 2710.13017077 | Eh |
| Dispersion correction | -0.023263185 | Eh |
Report data
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