GENERAL INFO
| Title: | Cypermethrin_theta_CONF286_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457717 |
| 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 | 1.721290 |
| Cl2 | C14 | 1.722756 |
| O3 | C13 | 1.343750 |
| O3 | C15 | 1.421285 |
| O4 | C13 | 1.203829 |
| O5 | C23 | 1.369434 |
| O5 | C20 | 1.362072 |
| N6 | C17 | 1.148744 |
| C7 | C11 | 1.508475 |
| C7 | C8 | 1.502949 |
| C7 | C10 | 1.508162 |
| C7 | C9 | 1.517971 |
| C8 | H29 | 1.084073 |
| C8 | C12 | 1.468439 |
| C8 | C9 | 1.512157 |
| C9 | H30 | 1.084520 |
| C9 | C13 | 1.473259 |
| C10 | H32 | 1.088054 |
| C10 | H31 | 1.091559 |
| C10 | H33 | 1.091568 |
| C11 | H35 | 1.091348 |
| C11 | H36 | 1.089290 |
| C11 | H34 | 1.091634 |
| C12 | H37 | 1.083489 |
| C12 | C14 | 1.327061 |
| C15 | H38 | 1.093822 |
| C15 | C16 | 1.506672 |
| C15 | C17 | 1.469085 |
| C16 | C18 | 1.386019 |
| C16 | C19 | 1.390840 |
| C18 | C20 | 1.389127 |
| C18 | H39 | 1.083470 |
| C19 | H40 | 1.082976 |
| C19 | C21 | 1.385184 |
| C20 | C22 | 1.388232 |
| C21 | C22 | 1.388455 |
| C21 | H41 | 1.081996 |
| C22 | H42 | 1.082579 |
| C23 | C24 | 1.387127 |
| C23 | C25 | 1.389351 |
| C24 | H43 | 1.082869 |
| C24 | C26 | 1.387604 |
| C25 | C27 | 1.387398 |
| C25 | H44 | 1.082923 |
| C26 | H45 | 1.082400 |
| C26 | C28 | 1.387722 |
| C27 | H46 | 1.082395 |
| C27 | C28 | 1.388603 |
| C28 | H47 | 1.082060 |
Solvation input
| CPCM Dielectric | -0.03375831Eh |
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 | -2050.68759584 | Eh |
| Nuclear Repulsion | 2605.49627114 | Eh |
| Electronic Energy | -4656.18386697 | Eh |
| One Electron Energy | -7986.17782100 | Eh |
| Two Electron Energy | 3329.99395403 | Eh |
| Potential Energy | -4095.15762431 | Eh |
| Kinetic Energy | 2044.47002848 | Eh |
| Virial Ratio | 2.00304116 | |
| Dispersion correction | -0.022032455 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.37787 | -6.57626 | 2.80161 |
| y | 40.52494 | -37.96692 | 2.55802 |
| z | 19.28451 | -18.72555 | 0.55896 |
| μ [Debye] | 9.74704 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68759584 | Eh |
| Final Single Point Energy | -2050.70962829 | |
| CPCM Dielectric | -0.03375831 | Eh |
| Nuclear Repulsion | 2605.49627114 | Eh |
| Dispersion correction | -0.022032455 | Eh |
Report data
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