GENERAL INFO
| Title: | Cypermethrin_zeta_CONF342_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458146 |
| 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 | 1.719325 |
| Cl2 | C14 | 1.720429 |
| O3 | C13 | 1.344719 |
| O3 | C15 | 1.419715 |
| O4 | C13 | 1.203928 |
| O5 | C23 | 1.368899 |
| O5 | C20 | 1.361443 |
| N6 | C17 | 1.148234 |
| C7 | C9 | 1.525022 |
| C7 | C11 | 1.508781 |
| C7 | C8 | 1.490316 |
| C7 | C10 | 1.507620 |
| C8 | C9 | 1.508476 |
| C8 | C12 | 1.479669 |
| C8 | H29 | 1.087607 |
| C9 | H30 | 1.084223 |
| C9 | C13 | 1.470352 |
| C10 | H32 | 1.088660 |
| C10 | H31 | 1.092375 |
| C10 | H33 | 1.092060 |
| C11 | H34 | 1.090584 |
| C11 | H36 | 1.091357 |
| C11 | H35 | 1.092049 |
| C12 | C14 | 1.324990 |
| C12 | H37 | 1.084256 |
| C15 | C16 | 1.511533 |
| C15 | H38 | 1.095410 |
| C15 | C17 | 1.465057 |
| C16 | C18 | 1.385229 |
| C16 | C19 | 1.389963 |
| C18 | H39 | 1.083695 |
| C18 | C20 | 1.389045 |
| C19 | H40 | 1.082549 |
| C19 | C21 | 1.385721 |
| C20 | C22 | 1.388772 |
| C21 | C22 | 1.387886 |
| C21 | H41 | 1.082026 |
| C22 | H42 | 1.082518 |
| C23 | C25 | 1.387375 |
| C23 | C24 | 1.389420 |
| C24 | C26 | 1.387623 |
| C24 | H43 | 1.082999 |
| C25 | H44 | 1.082823 |
| C25 | C27 | 1.387402 |
| C26 | H45 | 1.082408 |
| C26 | C28 | 1.388607 |
| C27 | H46 | 1.082386 |
| C27 | C28 | 1.387816 |
| C28 | H47 | 1.081983 |
Solvation input
| CPCM Dielectric | -0.03095831Eh |
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 | -2050.68464669 | Eh |
| Nuclear Repulsion | 2706.90600201 | Eh |
| Electronic Energy | -4757.59064870 | Eh |
| One Electron Energy | -8189.37711232 | Eh |
| Two Electron Energy | 3431.78646362 | Eh |
| Potential Energy | -4095.16493578 | Eh |
| Kinetic Energy | 2044.48028908 | Eh |
| Virial Ratio | 2.00303469 | |
| Dispersion correction | -0.024209844 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.23726 | 10.74770 | -2.48956 |
| y | -38.64221 | 37.65541 | -0.98680 |
| z | -15.01437 | 13.72103 | -1.29334 |
| μ [Debye] | 7.55920 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68464669 | Eh |
| Final Single Point Energy | -2050.70885654 | |
| CPCM Dielectric | -0.03095831 | Eh |
| Nuclear Repulsion | 2706.90600201 | Eh |
| Dispersion correction | -0.024209844 | Eh |
Report data
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