GENERAL INFO
| Title: | Cypermethrin_theta_CONF50_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457852 |
| 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 | 1.721741 |
| Cl2 | C14 | 1.722641 |
| O3 | C13 | 1.344025 |
| O3 | C15 | 1.423194 |
| O4 | C13 | 1.205500 |
| O5 | C23 | 1.373884 |
| O5 | C20 | 1.366882 |
| N6 | C17 | 1.150017 |
| C7 | C9 | 1.518333 |
| C7 | C8 | 1.502088 |
| C7 | C11 | 1.508576 |
| C7 | C10 | 1.508838 |
| C8 | C9 | 1.513142 |
| C8 | H29 | 1.083815 |
| C8 | C12 | 1.467332 |
| C9 | C13 | 1.471264 |
| C9 | H30 | 1.084187 |
| C10 | H32 | 1.090908 |
| C10 | H33 | 1.087732 |
| C10 | H31 | 1.091648 |
| C11 | H34 | 1.088925 |
| C11 | H35 | 1.091316 |
| C11 | H36 | 1.090999 |
| C12 | C14 | 1.326736 |
| C12 | H37 | 1.083460 |
| C15 | C16 | 1.510579 |
| C15 | H38 | 1.094765 |
| C15 | C17 | 1.463202 |
| C16 | C18 | 1.385448 |
| C16 | C19 | 1.390043 |
| C18 | H39 | 1.083084 |
| C18 | C20 | 1.389085 |
| C19 | H40 | 1.082768 |
| C19 | C21 | 1.385563 |
| C20 | C22 | 1.387165 |
| C21 | H41 | 1.081568 |
| C21 | C22 | 1.386932 |
| C22 | H42 | 1.082377 |
| C23 | C25 | 1.387322 |
| C23 | C24 | 1.389579 |
| C24 | H43 | 1.082885 |
| C24 | C26 | 1.387699 |
| C25 | H44 | 1.082586 |
| C25 | C27 | 1.387724 |
| C26 | H45 | 1.081951 |
| C26 | C28 | 1.388650 |
| C27 | C28 | 1.387828 |
| C27 | H46 | 1.082077 |
| C28 | H47 | 1.081638 |
Solvation input
| CPCM Dielectric | -0.03678191Eh |
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 | -2050.67259334 | Eh |
| Nuclear Repulsion | 2738.05872282 | Eh |
| Electronic Energy | -4788.73131615 | Eh |
| One Electron Energy | -8251.41492804 | Eh |
| Two Electron Energy | 3462.68361189 | Eh |
| Potential Energy | -4095.13646173 | Eh |
| Kinetic Energy | 2044.46386840 | Eh |
| Virial Ratio | 2.00303685 | |
| Dispersion correction | -0.024396343 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.82463 | 17.36687 | 0.54224 |
| y | 22.27291 | -22.24522 | 0.02769 |
| z | -13.78409 | 12.27798 | -1.50610 |
| μ [Debye] | 4.06937 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67259334 | Eh |
| Final Single Point Energy | -2050.69698968 | |
| CPCM Dielectric | -0.03678191 | Eh |
| Nuclear Repulsion | 2738.05872282 | Eh |
| Dispersion correction | -0.024396343 | Eh |
Report data
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