GENERAL INFO
| Title: | Cypermethrin_zeta_CONF48_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458302 |
| 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 | 1.721261 |
| Cl2 | C14 | 1.722084 |
| O3 | C13 | 1.344439 |
| O3 | C15 | 1.424689 |
| O4 | C13 | 1.205399 |
| O5 | C23 | 1.373456 |
| O5 | C20 | 1.367388 |
| N6 | C17 | 1.150022 |
| C7 | C9 | 1.519123 |
| C7 | C10 | 1.508696 |
| C7 | C8 | 1.502398 |
| C7 | C11 | 1.509216 |
| C8 | C9 | 1.512394 |
| C8 | C12 | 1.468605 |
| C8 | H29 | 1.084138 |
| C9 | C13 | 1.471066 |
| C9 | H30 | 1.084128 |
| C10 | H33 | 1.090815 |
| C10 | H31 | 1.087525 |
| C10 | H32 | 1.091335 |
| C11 | H35 | 1.089010 |
| C11 | H36 | 1.091183 |
| C11 | H34 | 1.090866 |
| C12 | C14 | 1.326283 |
| C12 | H37 | 1.083500 |
| C15 | C16 | 1.509755 |
| C15 | C17 | 1.463310 |
| C15 | H38 | 1.094496 |
| C16 | C19 | 1.390628 |
| C16 | C18 | 1.385920 |
| C18 | H39 | 1.083106 |
| C18 | C20 | 1.389313 |
| C19 | H40 | 1.082850 |
| C19 | C21 | 1.385058 |
| C20 | C22 | 1.386673 |
| C21 | H41 | 1.081506 |
| C21 | C22 | 1.387166 |
| C22 | H42 | 1.082342 |
| C23 | C24 | 1.387339 |
| C23 | C25 | 1.389578 |
| C24 | H43 | 1.082626 |
| C24 | C26 | 1.387506 |
| C25 | H44 | 1.083010 |
| C25 | C27 | 1.387700 |
| C26 | H45 | 1.082107 |
| C26 | C28 | 1.387910 |
| C27 | H46 | 1.081932 |
| C27 | C28 | 1.388694 |
| C28 | H47 | 1.081636 |
Solvation input
| CPCM Dielectric | -0.03654328Eh |
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 | -2050.67270585 | Eh |
| Nuclear Repulsion | 2741.54705225 | Eh |
| Electronic Energy | -4792.21975811 | Eh |
| One Electron Energy | -8258.34129068 | Eh |
| Two Electron Energy | 3466.12153257 | Eh |
| Potential Energy | -4095.13299783 | Eh |
| Kinetic Energy | 2044.46029198 | Eh |
| Virial Ratio | 2.00303866 | |
| Dispersion correction | -0.024503678 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.21258 | -15.82918 | -0.61660 |
| y | -24.31451 | 24.09900 | -0.21551 |
| z | -13.04280 | 11.51415 | -1.52865 |
| μ [Debye] | 4.22536 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67270585 | Eh |
| Final Single Point Energy | -2050.69720953 | |
| CPCM Dielectric | -0.03654328 | Eh |
| Nuclear Repulsion | 2741.54705225 | Eh |
| Dispersion correction | -0.024503678 | Eh |
Report data
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