GENERAL INFO
| Title: | Cypermethrin_beta_CONF380_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457446 |
| 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 | 1.720717 |
| Cl2 | C14 | 1.721716 |
| O3 | C15 | 1.422413 |
| O3 | C13 | 1.345947 |
| O4 | C13 | 1.206244 |
| O5 | C23 | 1.374309 |
| O5 | C20 | 1.366379 |
| N6 | C17 | 1.150671 |
| C7 | C11 | 1.510009 |
| C7 | C10 | 1.509622 |
| C7 | C8 | 1.498901 |
| C7 | C9 | 1.517630 |
| C8 | H29 | 1.084060 |
| C8 | C12 | 1.467663 |
| C8 | C9 | 1.520947 |
| C9 | H30 | 1.083566 |
| C9 | C13 | 1.469781 |
| C10 | H31 | 1.090783 |
| C10 | H32 | 1.086927 |
| C10 | H33 | 1.090937 |
| C11 | H36 | 1.090889 |
| C11 | H34 | 1.088997 |
| C11 | H35 | 1.091202 |
| C12 | C14 | 1.326554 |
| C12 | H37 | 1.083349 |
| C15 | H38 | 1.093889 |
| C15 | C17 | 1.467646 |
| C15 | C16 | 1.506183 |
| C16 | C19 | 1.390653 |
| C16 | C18 | 1.385734 |
| C18 | H39 | 1.083339 |
| C18 | C20 | 1.388978 |
| C19 | C21 | 1.385145 |
| C19 | H40 | 1.082719 |
| C20 | C22 | 1.388176 |
| C21 | C22 | 1.388212 |
| C21 | H41 | 1.081596 |
| C22 | H42 | 1.082216 |
| C23 | C25 | 1.389245 |
| C23 | C24 | 1.386791 |
| C24 | H43 | 1.082508 |
| C24 | C26 | 1.387629 |
| C25 | C27 | 1.387293 |
| C25 | H44 | 1.082720 |
| C26 | H45 | 1.081969 |
| C26 | C28 | 1.387908 |
| C27 | H46 | 1.081997 |
| C27 | C28 | 1.388663 |
| C28 | H47 | 1.081629 |
Solvation input
| CPCM Dielectric | -0.03877605Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67385985 | Eh |
| Nuclear Repulsion | 2615.05137678 | Eh |
| Electronic Energy | -4665.72523663 | Eh |
| One Electron Energy | -8005.38397808 | Eh |
| Two Electron Energy | 3339.65874145 | Eh |
| Potential Energy | -4095.12771544 | Eh |
| Kinetic Energy | 2044.45385559 | Eh |
| Virial Ratio | 2.00304238 | |
| Dispersion correction | -0.021974103 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.30329 | -25.23766 | -0.93436 |
| y | 14.44776 | -12.60675 | 1.84101 |
| z | -13.88401 | 11.77894 | -2.10507 |
| μ [Debye] | 7.49451 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67385985 | Eh |
| Final Single Point Energy | -2050.69583396 | |
| CPCM Dielectric | -0.03877605 | Eh |
| Nuclear Repulsion | 2615.05137678 | Eh |
| Dispersion correction | -0.021974103 | Eh |
Report data
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