GENERAL INFO
| Title: | Cypermethrin_zeta_CONF344_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421032 |
| 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 | 1.719094 |
| Cl2 | C14 | 1.719850 |
| O3 | C15 | 1.425815 |
| O3 | C13 | 1.343955 |
| O4 | C13 | 1.204313 |
| O5 | C20 | 1.358059 |
| O5 | C23 | 1.374943 |
| N6 | C17 | 1.148222 |
| C7 | C10 | 1.507297 |
| C7 | C8 | 1.488017 |
| C7 | C11 | 1.509102 |
| C7 | C9 | 1.525194 |
| C8 | C12 | 1.479607 |
| C8 | H29 | 1.087687 |
| C8 | C9 | 1.512215 |
| C9 | H30 | 1.083951 |
| C9 | C13 | 1.470581 |
| C10 | H33 | 1.087811 |
| C10 | H31 | 1.091900 |
| C10 | H32 | 1.092023 |
| C11 | H34 | 1.090569 |
| C11 | H35 | 1.091972 |
| C11 | H36 | 1.091354 |
| C12 | C14 | 1.325374 |
| C12 | H37 | 1.084215 |
| C15 | C17 | 1.463972 |
| C15 | C16 | 1.508307 |
| C15 | H38 | 1.094522 |
| C16 | C19 | 1.385029 |
| C16 | C18 | 1.393123 |
| C18 | H39 | 1.083507 |
| C18 | C20 | 1.386584 |
| C19 | H40 | 1.081781 |
| C19 | C21 | 1.389715 |
| C20 | C22 | 1.393336 |
| C21 | C22 | 1.381804 |
| C21 | H41 | 1.081869 |
| C22 | H42 | 1.082887 |
| C23 | C25 | 1.385655 |
| C23 | C24 | 1.386982 |
| C24 | C26 | 1.387458 |
| C24 | H43 | 1.083069 |
| C25 | H44 | 1.082915 |
| C25 | C27 | 1.388389 |
| C26 | C28 | 1.388675 |
| C26 | H45 | 1.082203 |
| C27 | C28 | 1.387981 |
| C27 | H46 | 1.082322 |
| C28 | H47 | 1.082078 |
Solvation input
| CPCM Dielectric | -0.02946406Eh |
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 | -2050.68463667 | Eh |
| Nuclear Repulsion | 2771.19274276 | Eh |
| Electronic Energy | -4821.87737943 | Eh |
| One Electron Energy | -8318.19845335 | Eh |
| Two Electron Energy | 3496.32107392 | Eh |
| Potential Energy | -4095.17244689 | Eh |
| Kinetic Energy | 2044.48781022 | Eh |
| Virial Ratio | 2.00303099 | |
| Dispersion correction | -0.024487297 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.06005 | -7.51624 | -0.45619 |
| y | -19.47719 | 19.94933 | 0.47214 |
| z | 29.06848 | -26.81719 | 2.25129 |
| μ [Debye] | 5.96068 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68463667 | Eh |
| Final Single Point Energy | -2050.70912397 | |
| CPCM Dielectric | -0.02946406 | Eh |
| Nuclear Repulsion | 2771.19274276 | Eh |
| Dispersion correction | -0.024487297 | Eh |
Report data
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