GENERAL INFO
| Title: | Cypermethrin_zeta_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458195 |
| 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 | 1.721633 |
| Cl2 | C14 | 1.722304 |
| O3 | C15 | 1.420276 |
| O3 | C13 | 1.344397 |
| O4 | C13 | 1.202562 |
| O5 | C20 | 1.362514 |
| O5 | C23 | 1.370392 |
| N6 | C17 | 1.148296 |
| C7 | C9 | 1.518011 |
| C7 | C11 | 1.508532 |
| C7 | C8 | 1.505597 |
| C7 | C10 | 1.509009 |
| C8 | C9 | 1.508853 |
| C8 | H29 | 1.084183 |
| C8 | C12 | 1.468192 |
| C9 | C13 | 1.473770 |
| C9 | H30 | 1.084774 |
| C10 | H31 | 1.092156 |
| C10 | H33 | 1.088423 |
| C10 | H32 | 1.091602 |
| C11 | H35 | 1.091721 |
| C11 | H34 | 1.089432 |
| C11 | H36 | 1.091470 |
| C12 | H37 | 1.083681 |
| C12 | C14 | 1.326969 |
| C15 | H38 | 1.095317 |
| C15 | C17 | 1.464143 |
| C15 | C16 | 1.512662 |
| C16 | C18 | 1.388807 |
| C16 | C19 | 1.386760 |
| C18 | H39 | 1.083649 |
| C18 | C20 | 1.386558 |
| C19 | H40 | 1.082496 |
| C19 | C21 | 1.387887 |
| C20 | C22 | 1.390857 |
| C21 | C22 | 1.385460 |
| C21 | H41 | 1.081985 |
| C22 | H42 | 1.082548 |
| C23 | C25 | 1.389364 |
| C23 | C24 | 1.386796 |
| C24 | H43 | 1.082851 |
| C24 | C26 | 1.387978 |
| C25 | H44 | 1.083142 |
| C25 | C27 | 1.387127 |
| C26 | H45 | 1.082425 |
| C26 | C28 | 1.387692 |
| C27 | H46 | 1.082396 |
| C27 | C28 | 1.388927 |
| C28 | H47 | 1.082029 |
Solvation input
| CPCM Dielectric | -0.03160600Eh |
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 | -2050.68619220 | Eh |
| Nuclear Repulsion | 2704.34858470 | Eh |
| Electronic Energy | -4755.03477690 | Eh |
| One Electron Energy | -8184.05584002 | Eh |
| Two Electron Energy | 3429.02106312 | Eh |
| Potential Energy | -4095.15912043 | Eh |
| Kinetic Energy | 2044.47292823 | Eh |
| Virial Ratio | 2.00303905 | |
| Dispersion correction | -0.024406015 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.73669 | -1.49944 | -0.76275 |
| y | -42.18376 | 40.94490 | -1.23886 |
| z | 3.97564 | -3.04573 | 0.92991 |
| μ [Debye] | 4.38877 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6861922 | Eh |
| Final Single Point Energy | -2050.71059822 | |
| CPCM Dielectric | -0.031606 | Eh |
| Nuclear Repulsion | 2704.3485847 | Eh |
| Dispersion correction | -0.024406015 | Eh |
Report data
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