GENERAL INFO
| Title: | Cypermethrin_beta_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421877 |
| 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 | 1.719991 |
| Cl2 | C14 | 1.721940 |
| O3 | C15 | 1.414847 |
| O3 | C13 | 1.337417 |
| O4 | C13 | 1.204828 |
| O5 | C23 | 1.371784 |
| O5 | C20 | 1.363676 |
| N6 | C17 | 1.148598 |
| C7 | C10 | 1.509987 |
| C7 | C11 | 1.510045 |
| C7 | C8 | 1.494998 |
| C7 | C9 | 1.519313 |
| C8 | C9 | 1.523534 |
| C8 | C12 | 1.469586 |
| C8 | H29 | 1.083943 |
| C9 | H30 | 1.083848 |
| C9 | C13 | 1.473798 |
| C10 | H33 | 1.091706 |
| C10 | H31 | 1.087537 |
| C10 | H32 | 1.091689 |
| C11 | H36 | 1.089678 |
| C11 | H35 | 1.091374 |
| C11 | H34 | 1.091660 |
| C12 | H37 | 1.083309 |
| C12 | C14 | 1.327149 |
| C15 | C17 | 1.469293 |
| C15 | C16 | 1.510555 |
| C15 | H38 | 1.094536 |
| C16 | C19 | 1.386981 |
| C16 | C18 | 1.389019 |
| C18 | C20 | 1.387197 |
| C18 | H39 | 1.082910 |
| C19 | C21 | 1.388176 |
| C19 | H40 | 1.082621 |
| C20 | C22 | 1.389107 |
| C21 | H41 | 1.081906 |
| C21 | C22 | 1.385379 |
| C22 | H42 | 1.082836 |
| C23 | C24 | 1.390466 |
| C23 | C25 | 1.386661 |
| C24 | H43 | 1.082903 |
| C24 | C26 | 1.387283 |
| C25 | C27 | 1.388156 |
| C25 | H44 | 1.082963 |
| C26 | H45 | 1.082689 |
| C26 | C28 | 1.388711 |
| C27 | C28 | 1.387528 |
| C27 | H46 | 1.082338 |
| C28 | H47 | 1.082028 |
Solvation input
| CPCM Dielectric | -0.03468967Eh |
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 | -2050.68296916 | Eh |
| Nuclear Repulsion | 2940.75424100 | Eh |
| Electronic Energy | -4991.43721016 | Eh |
| One Electron Energy | -8656.39871426 | Eh |
| Two Electron Energy | 3664.96150410 | Eh |
| Potential Energy | -4095.15413857 | Eh |
| Kinetic Energy | 2044.47116940 | Eh |
| Virial Ratio | 2.00303834 | |
| Dispersion correction | -0.029586384 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.22589 | -8.97199 | -0.74611 |
| y | -3.80977 | 3.96841 | 0.15864 |
| z | 28.20977 | -24.87179 | 3.33798 |
| μ [Debye] | 8.70319 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68296916 | Eh |
| Final Single Point Energy | -2050.71255555 | |
| CPCM Dielectric | -0.03468967 | Eh |
| Nuclear Repulsion | 2940.754241 | Eh |
| Dispersion correction | -0.029586384 | Eh |
Report data
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