GENERAL INFO
| Title: | Cypermethrin_zeta_CONF248_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421064 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.719044 |
| Cl2 | C14 | 1.720953 |
| O3 | C15 | 1.418148 |
| O3 | C13 | 1.345403 |
| O4 | C13 | 1.203058 |
| O5 | C20 | 1.363813 |
| O5 | C23 | 1.368415 |
| N6 | C17 | 1.148450 |
| C7 | C8 | 1.492849 |
| C7 | C11 | 1.508753 |
| C7 | C9 | 1.526391 |
| C7 | C10 | 1.508405 |
| C8 | H29 | 1.087543 |
| C8 | C12 | 1.480421 |
| C8 | C9 | 1.505144 |
| C9 | H30 | 1.084516 |
| C9 | C13 | 1.471022 |
| C10 | H31 | 1.091701 |
| C10 | H33 | 1.091659 |
| C10 | H32 | 1.088400 |
| C11 | H36 | 1.091896 |
| C11 | H35 | 1.090525 |
| C11 | H34 | 1.091257 |
| C12 | C14 | 1.325166 |
| C12 | H37 | 1.084331 |
| C15 | H38 | 1.095235 |
| C15 | C17 | 1.464666 |
| C15 | C16 | 1.513604 |
| C16 | C19 | 1.386361 |
| C16 | C18 | 1.388648 |
| C18 | H39 | 1.083415 |
| C18 | C20 | 1.385571 |
| C19 | H40 | 1.082685 |
| C19 | C21 | 1.387968 |
| C20 | C22 | 1.390220 |
| C21 | C22 | 1.385337 |
| C21 | H41 | 1.081929 |
| C22 | H42 | 1.082661 |
| C23 | C24 | 1.387796 |
| C23 | C25 | 1.390184 |
| C24 | H43 | 1.083087 |
| C24 | C26 | 1.387089 |
| C25 | H44 | 1.083357 |
| C25 | C27 | 1.387664 |
| C26 | H45 | 1.082481 |
| C26 | C28 | 1.388043 |
| C27 | H46 | 1.082471 |
| C27 | C28 | 1.388281 |
| C28 | H47 | 1.082043 |
Solvation input
| CPCM Dielectric | -0.03100310Eh |
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 | -2050.68393183 | Eh |
| Nuclear Repulsion | 2781.74450370 | Eh |
| Electronic Energy | -4832.42843552 | Eh |
| One Electron Energy | -8338.81672725 | Eh |
| Two Electron Energy | 3506.38829173 | Eh |
| Potential Energy | -4095.16453216 | Eh |
| Kinetic Energy | 2044.48060033 | Eh |
| Virial Ratio | 2.00303418 | |
| Dispersion correction | -0.026293291 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.48978 | 4.85357 | -1.63621 |
| y | -40.90939 | 39.69198 | -1.21741 |
| z | 11.51004 | -9.85863 | 1.65140 |
| μ [Debye] | 6.67018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68393183 | Eh |
| Final Single Point Energy | -2050.71022512 | |
| CPCM Dielectric | -0.0310031 | Eh |
| Nuclear Repulsion | 2781.7445037 | Eh |
| Dispersion correction | -0.026293291 | Eh |
Report data
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