GENERAL INFO
| Title: | Cypermethrin_zeta_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458130 |
| 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 | 1.720728 |
| Cl2 | C14 | 1.721848 |
| O3 | C13 | 1.341055 |
| O3 | C15 | 1.415733 |
| O4 | C13 | 1.204143 |
| O5 | C20 | 1.365016 |
| O5 | C23 | 1.368678 |
| N6 | C17 | 1.148248 |
| C7 | C8 | 1.500026 |
| C7 | C11 | 1.510328 |
| C7 | C9 | 1.517252 |
| C7 | C10 | 1.510480 |
| C8 | H29 | 1.083188 |
| C8 | C12 | 1.467928 |
| C8 | C9 | 1.521698 |
| C9 | C13 | 1.473448 |
| C9 | H30 | 1.084393 |
| C10 | H32 | 1.091295 |
| C10 | H33 | 1.087036 |
| C10 | H31 | 1.091472 |
| C11 | H34 | 1.091473 |
| C11 | H35 | 1.091192 |
| C11 | H36 | 1.089365 |
| C12 | C14 | 1.327111 |
| C12 | H37 | 1.083320 |
| C15 | C16 | 1.513529 |
| C15 | C17 | 1.464626 |
| C15 | H38 | 1.095545 |
| C16 | C19 | 1.388789 |
| C16 | C18 | 1.386128 |
| C18 | C20 | 1.388155 |
| C18 | H39 | 1.083506 |
| C19 | C21 | 1.386125 |
| C19 | H40 | 1.082924 |
| C20 | C22 | 1.386433 |
| C21 | H41 | 1.081970 |
| C21 | C22 | 1.387104 |
| C22 | H42 | 1.082661 |
| C23 | C24 | 1.390642 |
| C23 | C25 | 1.388820 |
| C24 | C26 | 1.388373 |
| C24 | H43 | 1.082698 |
| C25 | H44 | 1.083048 |
| C25 | C27 | 1.386373 |
| C26 | H45 | 1.082508 |
| C26 | C28 | 1.387367 |
| C27 | H46 | 1.082464 |
| C27 | C28 | 1.388293 |
| C28 | H47 | 1.081290 |
Solvation input
| CPCM Dielectric | -0.03243595Eh |
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 | -2050.68372226 | Eh |
| Nuclear Repulsion | 2958.79701895 | Eh |
| Electronic Energy | -5009.48074121 | Eh |
| One Electron Energy | -8692.96186163 | Eh |
| Two Electron Energy | 3683.48112042 | Eh |
| Potential Energy | -4095.15531356 | Eh |
| Kinetic Energy | 2044.47159130 | Eh |
| Virial Ratio | 2.00303850 | |
| Dispersion correction | -0.029950788 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.83582 | -11.35645 | -0.52063 |
| y | 12.01573 | -11.06117 | 0.95456 |
| z | 13.49782 | -11.92422 | 1.57359 |
| μ [Debye] | 4.86171 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68372226 | Eh |
| Final Single Point Energy | -2050.71367305 | |
| CPCM Dielectric | -0.03243595 | Eh |
| Nuclear Repulsion | 2958.79701895 | Eh |
| Dispersion correction | -0.029950788 | Eh |
Report data
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