GENERAL INFO
| Title: | Cypermethrin_zeta_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458049 |
| 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 | 1.719868 |
| Cl2 | C14 | 1.723589 |
| O3 | C13 | 1.341445 |
| O3 | C15 | 1.417753 |
| O4 | C13 | 1.203919 |
| O5 | C20 | 1.361477 |
| O5 | C23 | 1.368111 |
| N6 | C17 | 1.148354 |
| C7 | C8 | 1.499942 |
| C7 | C11 | 1.509537 |
| C7 | C9 | 1.515762 |
| C7 | C10 | 1.508739 |
| C8 | H29 | 1.082987 |
| C8 | C12 | 1.467141 |
| C8 | C9 | 1.519866 |
| C9 | H30 | 1.084369 |
| C9 | C13 | 1.474232 |
| C10 | H33 | 1.091542 |
| C10 | H32 | 1.087962 |
| C10 | H31 | 1.091587 |
| C11 | H36 | 1.091557 |
| C11 | H35 | 1.089330 |
| C11 | H34 | 1.091329 |
| C12 | H37 | 1.083464 |
| C12 | C14 | 1.327784 |
| C15 | C17 | 1.464668 |
| C15 | H38 | 1.095257 |
| C15 | C16 | 1.513682 |
| C16 | C18 | 1.390536 |
| C16 | C19 | 1.386262 |
| C18 | C20 | 1.387950 |
| C18 | H39 | 1.083329 |
| C19 | H40 | 1.082582 |
| C19 | C21 | 1.387743 |
| C20 | C22 | 1.390181 |
| C21 | C22 | 1.384247 |
| C21 | H41 | 1.081885 |
| C22 | H42 | 1.082684 |
| C23 | C25 | 1.389097 |
| C23 | C24 | 1.389106 |
| C24 | C26 | 1.388549 |
| C24 | H43 | 1.082681 |
| C25 | H44 | 1.082933 |
| C25 | C27 | 1.385784 |
| C26 | H45 | 1.082498 |
| C26 | C28 | 1.387544 |
| C27 | H46 | 1.082418 |
| C27 | C28 | 1.387869 |
| C28 | H47 | 1.082021 |
Solvation input
| CPCM Dielectric | -0.03171715Eh |
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 | -2050.68257892 | Eh |
| Nuclear Repulsion | 2929.72120328 | Eh |
| Electronic Energy | -4980.40378220 | Eh |
| One Electron Energy | -8635.08668006 | Eh |
| Two Electron Energy | 3654.68289786 | Eh |
| Potential Energy | -4095.15358159 | Eh |
| Kinetic Energy | 2044.47100267 | Eh |
| Virial Ratio | 2.00303823 | |
| Dispersion correction | -0.027984178 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.90100 | -12.14867 | -0.24767 |
| y | 12.10567 | -11.07416 | 1.03150 |
| z | 0.83775 | 0.06477 | 0.90253 |
| μ [Debye] | 3.54022 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68257892 | Eh |
| Final Single Point Energy | -2050.7105631 | |
| CPCM Dielectric | -0.03171715 | Eh |
| Nuclear Repulsion | 2929.72120328 | Eh |
| Dispersion correction | -0.027984178 | Eh |
Report data
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