GENERAL INFO
| Title: | Cypermethrin_beta_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457318 |
| 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 | 1.721020 |
| Cl2 | C14 | 1.722542 |
| O3 | C13 | 1.342921 |
| O3 | C15 | 1.425770 |
| O4 | C13 | 1.204026 |
| O5 | C23 | 1.368595 |
| O5 | C20 | 1.362447 |
| N6 | C17 | 1.148425 |
| C7 | C10 | 1.508999 |
| C7 | C9 | 1.514995 |
| C7 | C11 | 1.509683 |
| C7 | C8 | 1.498835 |
| C8 | C12 | 1.466975 |
| C8 | H29 | 1.084101 |
| C8 | C9 | 1.522758 |
| C9 | H30 | 1.083982 |
| C9 | C13 | 1.471884 |
| C10 | H32 | 1.091405 |
| C10 | H31 | 1.091634 |
| C10 | H33 | 1.087123 |
| C11 | H34 | 1.091577 |
| C11 | H36 | 1.089347 |
| C11 | H35 | 1.091316 |
| C12 | C14 | 1.327094 |
| C12 | H37 | 1.083292 |
| C15 | C17 | 1.463689 |
| C15 | H38 | 1.094649 |
| C15 | C16 | 1.509853 |
| C16 | C18 | 1.386280 |
| C16 | C19 | 1.390380 |
| C18 | C20 | 1.388916 |
| C18 | H39 | 1.082908 |
| C19 | H40 | 1.083232 |
| C19 | C21 | 1.385648 |
| C20 | C22 | 1.387561 |
| C21 | C22 | 1.386796 |
| C21 | H41 | 1.081931 |
| C22 | H42 | 1.082786 |
| C23 | C24 | 1.390209 |
| C23 | C25 | 1.388082 |
| C24 | H43 | 1.082856 |
| C24 | C26 | 1.387932 |
| C25 | H44 | 1.082941 |
| C25 | C27 | 1.387066 |
| C26 | C28 | 1.388267 |
| C26 | H45 | 1.082436 |
| C27 | H46 | 1.082401 |
| C27 | C28 | 1.388148 |
| C28 | H47 | 1.081991 |
Solvation input
| CPCM Dielectric | -0.03033653Eh |
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 | -2050.68599925 | Eh |
| Nuclear Repulsion | 2772.08972730 | Eh |
| Electronic Energy | -4822.77572655 | Eh |
| One Electron Energy | -8319.61091375 | Eh |
| Two Electron Energy | 3496.83518720 | Eh |
| Potential Energy | -4095.16206057 | Eh |
| Kinetic Energy | 2044.47606131 | Eh |
| Virial Ratio | 2.00303742 | |
| Dispersion correction | -0.023843233 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.28967 | -8.55454 | -1.26486 |
| y | -3.36204 | 2.73675 | -0.62529 |
| z | 24.49299 | -23.98164 | 0.51135 |
| μ [Debye] | 3.81468 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68599925 | Eh |
| Final Single Point Energy | -2050.70984249 | |
| CPCM Dielectric | -0.03033653 | Eh |
| Nuclear Repulsion | 2772.0897273 | Eh |
| Dispersion correction | -0.023843233 | Eh |
Report data
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