GENERAL INFO
| Title: | Cypermethrin_zeta_CONF138_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421116 |
| 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 | 1.721499 |
| Cl2 | C14 | 1.722949 |
| O3 | C13 | 1.343684 |
| O3 | C15 | 1.427758 |
| O4 | C13 | 1.203761 |
| O5 | C23 | 1.369506 |
| O5 | C20 | 1.360604 |
| N6 | C17 | 1.148457 |
| C7 | C9 | 1.518251 |
| C7 | C11 | 1.509466 |
| C7 | C8 | 1.501184 |
| C7 | C10 | 1.508965 |
| C8 | C9 | 1.516033 |
| C8 | H29 | 1.084101 |
| C8 | C12 | 1.467341 |
| C9 | C13 | 1.472771 |
| C9 | H30 | 1.084021 |
| C10 | H33 | 1.091841 |
| C10 | H31 | 1.091546 |
| C10 | H32 | 1.087598 |
| C11 | H35 | 1.089341 |
| C11 | H36 | 1.091623 |
| C11 | H34 | 1.091518 |
| C12 | H37 | 1.083460 |
| C12 | C14 | 1.326946 |
| C15 | C17 | 1.463968 |
| C15 | H38 | 1.093750 |
| C15 | C16 | 1.509128 |
| C16 | C18 | 1.391267 |
| C16 | C19 | 1.388375 |
| C18 | H39 | 1.082707 |
| C18 | C20 | 1.388291 |
| C19 | H40 | 1.082802 |
| C19 | C21 | 1.387010 |
| C20 | C22 | 1.389890 |
| C21 | H41 | 1.081884 |
| C21 | C22 | 1.383902 |
| C22 | H42 | 1.082700 |
| C23 | C24 | 1.389269 |
| C23 | C25 | 1.387332 |
| C24 | H43 | 1.082920 |
| C24 | C26 | 1.387574 |
| C25 | H44 | 1.082854 |
| C25 | C27 | 1.387564 |
| C26 | H45 | 1.082409 |
| C26 | C28 | 1.388621 |
| C27 | C28 | 1.387805 |
| C27 | H46 | 1.082412 |
| C28 | H47 | 1.081979 |
Solvation input
| CPCM Dielectric | -0.02933393Eh |
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 | -2050.68628840 | Eh |
| Nuclear Repulsion | 2710.91089993 | Eh |
| Electronic Energy | -4761.59718834 | Eh |
| One Electron Energy | -8197.06093542 | Eh |
| Two Electron Energy | 3435.46374709 | Eh |
| Potential Energy | -4095.14790372 | Eh |
| Kinetic Energy | 2044.46161531 | Eh |
| Virial Ratio | 2.00304465 | |
| Dispersion correction | -0.023165412 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.54338 | -9.13345 | -0.59007 |
| y | -34.17891 | 32.79431 | -1.38461 |
| z | -10.16872 | 8.78898 | -1.37974 |
| μ [Debye] | 5.18988 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6862884 | Eh |
| Final Single Point Energy | -2050.70945382 | |
| CPCM Dielectric | -0.02933393 | Eh |
| Nuclear Repulsion | 2710.91089993 | Eh |
| Dispersion correction | -0.023165412 | Eh |
Report data
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