GENERAL INFO
| Title: | Cypermethrin_zeta_CONF343_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458147 |
| 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 | 1.719355 |
| Cl2 | C14 | 1.720408 |
| O3 | C13 | 1.344868 |
| O3 | C15 | 1.419367 |
| O4 | C13 | 1.203890 |
| O5 | C23 | 1.368953 |
| O5 | C20 | 1.361423 |
| N6 | C17 | 1.148263 |
| C7 | C9 | 1.524942 |
| C7 | C11 | 1.508794 |
| C7 | C8 | 1.490126 |
| C7 | C10 | 1.507557 |
| C8 | C9 | 1.508829 |
| C8 | C12 | 1.479699 |
| C8 | H29 | 1.087607 |
| C9 | H30 | 1.084205 |
| C9 | C13 | 1.470289 |
| C10 | H32 | 1.088627 |
| C10 | H31 | 1.092392 |
| C10 | H33 | 1.091991 |
| C11 | H34 | 1.091350 |
| C11 | H35 | 1.090584 |
| C11 | H36 | 1.092043 |
| C12 | C14 | 1.325008 |
| C12 | H37 | 1.084256 |
| C15 | C16 | 1.511753 |
| C15 | H38 | 1.095440 |
| C15 | C17 | 1.465153 |
| C16 | C18 | 1.385329 |
| C16 | C19 | 1.389921 |
| C18 | H39 | 1.083722 |
| C18 | C20 | 1.389044 |
| C19 | H40 | 1.082512 |
| C19 | C21 | 1.385800 |
| C20 | C22 | 1.388786 |
| C21 | C22 | 1.387814 |
| C21 | H41 | 1.082025 |
| C22 | H42 | 1.082514 |
| C23 | C25 | 1.387356 |
| C23 | C24 | 1.389411 |
| C24 | C26 | 1.387629 |
| C24 | H43 | 1.083011 |
| C25 | H44 | 1.082811 |
| C25 | C27 | 1.387419 |
| C26 | H45 | 1.082404 |
| C26 | C28 | 1.388627 |
| C27 | H46 | 1.082389 |
| C27 | C28 | 1.387817 |
| C28 | H47 | 1.081980 |
Solvation input
| CPCM Dielectric | -0.03097512Eh |
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 | -2050.68467343 | Eh |
| Nuclear Repulsion | 2704.54901746 | Eh |
| Electronic Energy | -4755.23369089 | Eh |
| One Electron Energy | -8184.66255217 | Eh |
| Two Electron Energy | 3429.42886127 | Eh |
| Potential Energy | -4095.16385625 | Eh |
| Kinetic Energy | 2044.47918282 | Eh |
| Virial Ratio | 2.00303524 | |
| Dispersion correction | -0.024158844 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.82119 | 11.30790 | -2.51329 |
| y | -38.62108 | 37.65498 | -0.96611 |
| z | -14.71459 | 13.44201 | -1.27258 |
| μ [Debye] | 7.56989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68467343 | Eh |
| Final Single Point Energy | -2050.70883227 | |
| CPCM Dielectric | -0.03097512 | Eh |
| Nuclear Repulsion | 2704.54901746 | Eh |
| Dispersion correction | -0.024158844 | Eh |
Report data
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