GENERAL INFO
| Title: | Cypermethrin_theta_CONF145_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457675 |
| 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 | 1.721580 |
| Cl2 | C14 | 1.722831 |
| O3 | C15 | 1.420332 |
| O3 | C13 | 1.343963 |
| O4 | C13 | 1.203299 |
| O5 | C23 | 1.370215 |
| O5 | C20 | 1.362170 |
| N6 | C17 | 1.148456 |
| C7 | C10 | 1.509194 |
| C7 | C11 | 1.509393 |
| C7 | C9 | 1.517660 |
| C7 | C8 | 1.500794 |
| C8 | C12 | 1.467194 |
| C8 | H29 | 1.083997 |
| C8 | C9 | 1.517142 |
| C9 | C13 | 1.472078 |
| C9 | H30 | 1.084127 |
| C10 | H31 | 1.087695 |
| C10 | H33 | 1.091519 |
| C10 | H32 | 1.091830 |
| C11 | H35 | 1.091638 |
| C11 | H34 | 1.089495 |
| C11 | H36 | 1.091463 |
| C12 | C14 | 1.327059 |
| C12 | H37 | 1.083522 |
| C15 | H38 | 1.095340 |
| C15 | C17 | 1.464426 |
| C15 | C16 | 1.511821 |
| C16 | C19 | 1.389944 |
| C16 | C18 | 1.385396 |
| C18 | H39 | 1.083616 |
| C18 | C20 | 1.388711 |
| C19 | C21 | 1.385911 |
| C19 | H40 | 1.082602 |
| C20 | C22 | 1.388950 |
| C21 | C22 | 1.387383 |
| C21 | H41 | 1.082027 |
| C22 | H42 | 1.082467 |
| C23 | C25 | 1.389689 |
| C23 | C24 | 1.386741 |
| C24 | C26 | 1.387911 |
| C24 | H43 | 1.082832 |
| C25 | H44 | 1.083033 |
| C25 | C27 | 1.387106 |
| C26 | H45 | 1.082318 |
| C26 | C28 | 1.387715 |
| C27 | C28 | 1.388842 |
| C27 | H46 | 1.082423 |
| C28 | H47 | 1.082050 |
Solvation input
| CPCM Dielectric | -0.03199966Eh |
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 | -2050.68669185 | Eh |
| Nuclear Repulsion | 2650.55785928 | Eh |
| Electronic Energy | -4701.24455113 | Eh |
| One Electron Energy | -8076.55011199 | Eh |
| Two Electron Energy | 3375.30556087 | Eh |
| Potential Energy | -4095.15885579 | Eh |
| Kinetic Energy | 2044.47216394 | Eh |
| Virial Ratio | 2.00303967 | |
| Dispersion correction | -0.023160927 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.82867 | 6.65094 | 0.82227 |
| y | 39.42899 | -38.35240 | 1.07659 |
| z | -17.07074 | 15.31149 | -1.75925 |
| μ [Debye] | 5.64379 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68669185 | Eh |
| Final Single Point Energy | -2050.70985278 | |
| CPCM Dielectric | -0.03199966 | Eh |
| Nuclear Repulsion | 2650.55785928 | Eh |
| Dispersion correction | -0.023160927 | Eh |
Report data
This HTML file
