GENERAL INFO
| Title: | Cypermethrin_beta_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457322 |
| 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 | 1.720188 |
| Cl2 | C14 | 1.719187 |
| O3 | C15 | 1.423833 |
| O3 | C13 | 1.345249 |
| O4 | C13 | 1.204456 |
| O5 | C20 | 1.363622 |
| O5 | C23 | 1.369717 |
| N6 | C17 | 1.148429 |
| C7 | C8 | 1.486552 |
| C7 | C10 | 1.508413 |
| C7 | C11 | 1.509478 |
| C7 | C9 | 1.520930 |
| C8 | H29 | 1.087198 |
| C8 | C9 | 1.521021 |
| C8 | C12 | 1.478309 |
| C9 | H30 | 1.083952 |
| C9 | C13 | 1.469914 |
| C10 | H33 | 1.091604 |
| C10 | H32 | 1.091397 |
| C10 | H31 | 1.087327 |
| C11 | H34 | 1.091902 |
| C11 | H36 | 1.090622 |
| C11 | H35 | 1.091304 |
| C12 | H37 | 1.084159 |
| C12 | C14 | 1.326293 |
| C15 | C17 | 1.464039 |
| C15 | H38 | 1.094739 |
| C15 | C16 | 1.510474 |
| C16 | C19 | 1.390336 |
| C16 | C18 | 1.385363 |
| C18 | H39 | 1.083114 |
| C18 | C20 | 1.388920 |
| C19 | C21 | 1.385876 |
| C19 | H40 | 1.083083 |
| C20 | C22 | 1.387086 |
| C21 | C22 | 1.387340 |
| C21 | H41 | 1.081961 |
| C22 | H42 | 1.082760 |
| C23 | C24 | 1.387714 |
| C23 | C25 | 1.390495 |
| C24 | H43 | 1.083080 |
| C24 | C26 | 1.387508 |
| C25 | C27 | 1.387374 |
| C25 | H44 | 1.083120 |
| C26 | H45 | 1.082533 |
| C26 | C28 | 1.388202 |
| C27 | C28 | 1.388504 |
| C27 | H46 | 1.082524 |
| C28 | H47 | 1.082062 |
Solvation input
| CPCM Dielectric | -0.02975932Eh |
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 | -2050.68368640 | Eh |
| Nuclear Repulsion | 2860.25237485 | Eh |
| Electronic Energy | -4910.93606125 | Eh |
| One Electron Energy | -8496.25374065 | Eh |
| Two Electron Energy | 3585.31767940 | Eh |
| Potential Energy | -4095.16101400 | Eh |
| Kinetic Energy | 2044.47732760 | Eh |
| Virial Ratio | 2.00303567 | |
| Dispersion correction | -0.026590570 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.25333 | 1.17813 | -2.07520 |
| y | -1.45494 | 0.81943 | -0.63551 |
| z | 28.44922 | -27.59430 | 0.85492 |
| μ [Debye] | 5.92910 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6836864 | Eh |
| Final Single Point Energy | -2050.71027697 | |
| CPCM Dielectric | -0.02975932 | Eh |
| Nuclear Repulsion | 2860.25237485 | Eh |
| Dispersion correction | -0.026590570 | Eh |
Report data
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