GENERAL INFO
| Title: | Cypermethrin_beta_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421850 |
| 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 | 1.720000 |
| Cl2 | C14 | 1.720778 |
| O3 | C15 | 1.422867 |
| O3 | C13 | 1.345998 |
| O4 | C13 | 1.203910 |
| O5 | C23 | 1.368532 |
| O5 | C20 | 1.361665 |
| N6 | C17 | 1.148334 |
| C7 | C10 | 1.509511 |
| C7 | C11 | 1.510048 |
| C7 | C9 | 1.513628 |
| C7 | C8 | 1.491435 |
| C8 | C12 | 1.471763 |
| C8 | H29 | 1.085426 |
| C8 | C9 | 1.530484 |
| C9 | H30 | 1.083799 |
| C9 | C13 | 1.470564 |
| C10 | H31 | 1.091586 |
| C10 | H33 | 1.091355 |
| C10 | H32 | 1.086785 |
| C11 | H34 | 1.091619 |
| C11 | H36 | 1.089928 |
| C11 | H35 | 1.091232 |
| C12 | C14 | 1.327124 |
| C12 | H37 | 1.083687 |
| C15 | H38 | 1.094825 |
| C15 | C17 | 1.464056 |
| C15 | C16 | 1.512243 |
| C16 | C18 | 1.386739 |
| C16 | C19 | 1.389343 |
| C18 | C20 | 1.389365 |
| C18 | H39 | 1.083068 |
| C19 | H40 | 1.082838 |
| C19 | C21 | 1.385983 |
| C20 | C22 | 1.388607 |
| C21 | H41 | 1.081796 |
| C21 | C22 | 1.385721 |
| C22 | H42 | 1.082778 |
| C23 | C25 | 1.390185 |
| C23 | C24 | 1.388090 |
| C24 | H43 | 1.082977 |
| C24 | C26 | 1.387108 |
| C25 | H44 | 1.083122 |
| C25 | C27 | 1.387808 |
| C26 | C28 | 1.387852 |
| C26 | H45 | 1.082393 |
| C27 | H46 | 1.082442 |
| C27 | C28 | 1.388398 |
| C28 | H47 | 1.082059 |
Solvation input
| CPCM Dielectric | -0.03006886Eh |
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 | -2050.68329761 | Eh |
| Nuclear Repulsion | 2822.52418264 | Eh |
| Electronic Energy | -4873.20748025 | Eh |
| One Electron Energy | -8420.62898042 | Eh |
| Two Electron Energy | 3547.42150017 | Eh |
| Potential Energy | -4095.15514210 | Eh |
| Kinetic Energy | 2044.47184449 | Eh |
| Virial Ratio | 2.00303817 | |
| Dispersion correction | -0.025560855 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.72559 | -1.07328 | -1.79887 |
| y | -1.19701 | 0.42449 | -0.77252 |
| z | 29.15063 | -28.18133 | 0.96930 |
| μ [Debye] | 5.55269 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68329761 | Eh |
| Final Single Point Energy | -2050.70885847 | |
| CPCM Dielectric | -0.03006886 | Eh |
| Nuclear Repulsion | 2822.52418264 | Eh |
| Dispersion correction | -0.025560855 | Eh |
Report data
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