GENERAL INFO
| Title: | Cypermethrin_beta_CONF294_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457259 |
| 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 | 1.721236 |
| Cl2 | C14 | 1.722648 |
| O3 | C13 | 1.342730 |
| O3 | C15 | 1.423113 |
| O4 | C13 | 1.202856 |
| O5 | C23 | 1.372970 |
| O5 | C20 | 1.360385 |
| N6 | C17 | 1.148750 |
| C7 | C8 | 1.504922 |
| C7 | C10 | 1.507988 |
| C7 | C11 | 1.508562 |
| C7 | C9 | 1.517108 |
| C8 | C12 | 1.469815 |
| C8 | H29 | 1.084484 |
| C8 | C9 | 1.508450 |
| C9 | H30 | 1.084911 |
| C9 | C13 | 1.475325 |
| C10 | H31 | 1.088582 |
| C10 | H32 | 1.091808 |
| C10 | H33 | 1.091536 |
| C11 | H36 | 1.089509 |
| C11 | H35 | 1.091464 |
| C11 | H34 | 1.091759 |
| C12 | C14 | 1.326624 |
| C12 | H37 | 1.083834 |
| C15 | C16 | 1.509905 |
| C15 | H38 | 1.094616 |
| C15 | C17 | 1.464793 |
| C16 | C18 | 1.384754 |
| C16 | C19 | 1.391114 |
| C18 | H39 | 1.083578 |
| C18 | C20 | 1.390970 |
| C19 | C21 | 1.384116 |
| C19 | H40 | 1.083010 |
| C20 | C22 | 1.388654 |
| C21 | C22 | 1.388555 |
| C21 | H41 | 1.081991 |
| C22 | H42 | 1.082192 |
| C23 | C24 | 1.388934 |
| C23 | C25 | 1.385592 |
| C24 | C26 | 1.386788 |
| C24 | H43 | 1.083254 |
| C25 | H44 | 1.082824 |
| C25 | C27 | 1.388723 |
| C26 | H45 | 1.082369 |
| C26 | C28 | 1.389407 |
| C27 | H46 | 1.082338 |
| C27 | C28 | 1.387444 |
| C28 | H47 | 1.082108 |
Solvation input
| CPCM Dielectric | -0.03135802Eh |
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 | -2050.68658781 | Eh |
| Nuclear Repulsion | 2659.87426293 | Eh |
| Electronic Energy | -4710.56085074 | Eh |
| One Electron Energy | -8095.23172664 | Eh |
| Two Electron Energy | 3384.67087590 | Eh |
| Potential Energy | -4095.15575250 | Eh |
| Kinetic Energy | 2044.46916469 | Eh |
| Virial Ratio | 2.00304109 | |
| Dispersion correction | -0.022795669 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.19598 | -21.86609 | -0.67011 |
| y | 6.17538 | -5.75388 | 0.42151 |
| z | 5.83233 | -6.41493 | -0.58259 |
| μ [Debye] | 2.49838 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68658781 | Eh |
| Final Single Point Energy | -2050.70938348 | |
| CPCM Dielectric | -0.03135802 | Eh |
| Nuclear Repulsion | 2659.87426293 | Eh |
| Dispersion correction | -0.022795669 | Eh |
Report data
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