GENERAL INFO
| Title: | Cypermethrin_zeta_CONF110_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421135 |
| 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 | 1.720685 |
| Cl2 | C14 | 1.719543 |
| O3 | C15 | 1.424551 |
| O3 | C13 | 1.344689 |
| O4 | C13 | 1.204315 |
| O5 | C20 | 1.364250 |
| O5 | C23 | 1.371468 |
| N6 | C17 | 1.148621 |
| C7 | C8 | 1.486563 |
| C7 | C10 | 1.508578 |
| C7 | C11 | 1.509615 |
| C7 | C9 | 1.520362 |
| C8 | C12 | 1.478108 |
| C8 | H29 | 1.087735 |
| C8 | C9 | 1.521251 |
| C9 | H30 | 1.083796 |
| C9 | C13 | 1.468503 |
| C10 | H33 | 1.087252 |
| C10 | H32 | 1.091514 |
| C10 | H31 | 1.091336 |
| C11 | H35 | 1.091184 |
| C11 | H36 | 1.090590 |
| C11 | H34 | 1.091765 |
| C12 | H37 | 1.083919 |
| C12 | C14 | 1.325958 |
| C15 | C16 | 1.510183 |
| C15 | H38 | 1.092233 |
| C15 | C17 | 1.466410 |
| C16 | C18 | 1.387855 |
| C16 | C19 | 1.390676 |
| C18 | C20 | 1.388394 |
| C18 | H39 | 1.082022 |
| C19 | C21 | 1.385793 |
| C19 | H40 | 1.082916 |
| C20 | C22 | 1.387641 |
| C21 | H41 | 1.081966 |
| C21 | C22 | 1.386570 |
| C22 | H42 | 1.082751 |
| C23 | C25 | 1.386842 |
| C23 | C24 | 1.390130 |
| C24 | H43 | 1.082887 |
| C24 | C26 | 1.386538 |
| C25 | H44 | 1.082919 |
| C25 | C27 | 1.388384 |
| C26 | H45 | 1.082533 |
| C26 | C28 | 1.388878 |
| C27 | H46 | 1.082430 |
| C27 | C28 | 1.387804 |
| C28 | H47 | 1.082040 |
Solvation input
| CPCM Dielectric | -0.03230652Eh |
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 | -2050.67998498 | Eh |
| Nuclear Repulsion | 2981.19839668 | Eh |
| Electronic Energy | -5031.87838166 | Eh |
| One Electron Energy | -8738.73088335 | Eh |
| Two Electron Energy | 3706.85250169 | Eh |
| Potential Energy | -4095.17205625 | Eh |
| Kinetic Energy | 2044.49207126 | Eh |
| Virial Ratio | 2.00302663 | |
| Dispersion correction | -0.029866333 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.47968 | 6.81693 | -0.66275 |
| y | 8.94174 | -7.34456 | 1.59719 |
| z | -20.18914 | 22.02337 | 1.83423 |
| μ [Debye] | 6.40746 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67998498 | Eh |
| Final Single Point Energy | -2050.70985132 | |
| CPCM Dielectric | -0.03230652 | Eh |
| Nuclear Repulsion | 2981.19839668 | Eh |
| Dispersion correction | -0.029866333 | Eh |
Report data
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