GENERAL INFO
| Title: | Cypermethrin_zeta_CONF186_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421085 |
| 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 | 1.719330 |
| Cl2 | C14 | 1.719775 |
| O3 | C13 | 1.344200 |
| O3 | C15 | 1.426967 |
| O4 | C13 | 1.204699 |
| O5 | C23 | 1.369693 |
| O5 | C20 | 1.363430 |
| N6 | C17 | 1.148305 |
| C7 | C11 | 1.509510 |
| C7 | C8 | 1.488599 |
| C7 | C9 | 1.524503 |
| C7 | C10 | 1.508513 |
| C8 | C9 | 1.513297 |
| C8 | C12 | 1.479899 |
| C8 | H29 | 1.087506 |
| C9 | H30 | 1.083867 |
| C9 | C13 | 1.470271 |
| C10 | H33 | 1.087215 |
| C10 | H32 | 1.091789 |
| C10 | H31 | 1.091772 |
| C11 | H35 | 1.091340 |
| C11 | H36 | 1.090491 |
| C11 | H34 | 1.091952 |
| C12 | C14 | 1.325173 |
| C12 | H37 | 1.084175 |
| C15 | C17 | 1.463379 |
| C15 | H38 | 1.093785 |
| C15 | C16 | 1.508262 |
| C16 | C19 | 1.390533 |
| C16 | C18 | 1.388285 |
| C18 | H39 | 1.083009 |
| C18 | C20 | 1.389149 |
| C19 | H40 | 1.083106 |
| C19 | C21 | 1.385491 |
| C20 | C22 | 1.387333 |
| C21 | H41 | 1.081932 |
| C21 | C22 | 1.386450 |
| C22 | H42 | 1.082700 |
| C23 | C24 | 1.387519 |
| C23 | C25 | 1.390012 |
| C24 | H43 | 1.082925 |
| C24 | C26 | 1.387514 |
| C25 | H44 | 1.083043 |
| C25 | C27 | 1.387270 |
| C26 | H45 | 1.082414 |
| C26 | C28 | 1.387824 |
| C27 | H46 | 1.082638 |
| C27 | C28 | 1.388507 |
| C28 | H47 | 1.081985 |
Solvation input
| CPCM Dielectric | -0.02960590Eh |
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 | -2050.68401616 | Eh |
| Nuclear Repulsion | 2804.96467065 | Eh |
| Electronic Energy | -4855.64868680 | Eh |
| One Electron Energy | -8385.28967922 | Eh |
| Two Electron Energy | 3529.64099242 | Eh |
| Potential Energy | -4095.16383483 | Eh |
| Kinetic Energy | 2044.47981867 | Eh |
| Virial Ratio | 2.00303461 | |
| Dispersion correction | -0.026186869 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.32902 | 9.08006 | -2.24897 |
| y | -36.85367 | 35.45468 | -1.39900 |
| z | -3.41131 | 2.56696 | -0.84434 |
| μ [Debye] | 7.06600 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68401616 | Eh |
| Final Single Point Energy | -2050.71020302 | |
| CPCM Dielectric | -0.0296059 | Eh |
| Nuclear Repulsion | 2804.96467065 | Eh |
| Dispersion correction | -0.026186869 | Eh |
Report data
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