GENERAL INFO
| Title: | Cypermethrin_theta_CONF289_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421462 |
| 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 | 1.719762 |
| Cl2 | C14 | 1.720091 |
| O3 | C15 | 1.425196 |
| O3 | C13 | 1.344431 |
| O4 | C13 | 1.204475 |
| O5 | C20 | 1.362389 |
| O5 | C23 | 1.370262 |
| N6 | C17 | 1.148370 |
| C7 | C9 | 1.523778 |
| C7 | C8 | 1.488424 |
| C7 | C11 | 1.509589 |
| C7 | C10 | 1.508571 |
| C8 | C9 | 1.514851 |
| C8 | C12 | 1.479549 |
| C8 | H29 | 1.087569 |
| C9 | H30 | 1.083912 |
| C9 | C13 | 1.470314 |
| C10 | H31 | 1.091457 |
| C10 | H32 | 1.091731 |
| C10 | H33 | 1.087310 |
| C11 | H35 | 1.091862 |
| C11 | H34 | 1.090501 |
| C11 | H36 | 1.091320 |
| C12 | C14 | 1.325341 |
| C12 | H37 | 1.084358 |
| C15 | C16 | 1.508408 |
| C15 | H38 | 1.094271 |
| C15 | C17 | 1.464797 |
| C16 | C19 | 1.387382 |
| C16 | C18 | 1.390390 |
| C18 | H39 | 1.084206 |
| C18 | C20 | 1.386592 |
| C19 | H40 | 1.082075 |
| C19 | C21 | 1.387872 |
| C20 | C22 | 1.389723 |
| C21 | H41 | 1.081938 |
| C21 | C22 | 1.384521 |
| C22 | H42 | 1.082761 |
| C23 | C24 | 1.389788 |
| C23 | C25 | 1.386980 |
| C24 | H43 | 1.083103 |
| C24 | C26 | 1.387277 |
| C25 | C27 | 1.387836 |
| C25 | H44 | 1.082870 |
| C26 | C28 | 1.388817 |
| C26 | H45 | 1.082440 |
| C27 | C28 | 1.387656 |
| C27 | H46 | 1.082400 |
| C28 | H47 | 1.082000 |
Solvation input
| CPCM Dielectric | -0.02909508Eh |
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 | -2050.68443561 | Eh |
| Nuclear Repulsion | 2746.75176227 | Eh |
| Electronic Energy | -4797.43619788 | Eh |
| One Electron Energy | -8269.44622181 | Eh |
| Two Electron Energy | 3472.01002394 | Eh |
| Potential Energy | -4095.16504441 | Eh |
| Kinetic Energy | 2044.48060880 | Eh |
| Virial Ratio | 2.00303443 | |
| Dispersion correction | -0.024287277 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.24894 | 11.07267 | -0.17627 |
| y | 17.21480 | -17.99347 | -0.77867 |
| z | 28.41371 | -26.43874 | 1.97496 |
| μ [Debye] | 5.41461 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68443561 | Eh |
| Final Single Point Energy | -2050.70872289 | |
| CPCM Dielectric | -0.02909508 | Eh |
| Nuclear Repulsion | 2746.75176227 | Eh |
| Dispersion correction | -0.024287277 | Eh |
Report data
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