GENERAL INFO
| Title: | Cypermethrin_theta_CONF58_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457857 |
| 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 | 1.720867 |
| Cl2 | C14 | 1.722277 |
| O3 | C15 | 1.422556 |
| O3 | C13 | 1.338689 |
| O4 | C13 | 1.206929 |
| O5 | C20 | 1.367141 |
| O5 | C23 | 1.370990 |
| N6 | C17 | 1.150042 |
| C7 | C11 | 1.511070 |
| C7 | C8 | 1.497417 |
| C7 | C9 | 1.512784 |
| C7 | C10 | 1.510380 |
| C8 | H29 | 1.083563 |
| C8 | C12 | 1.466163 |
| C8 | C9 | 1.530157 |
| C9 | C13 | 1.470732 |
| C9 | H30 | 1.083868 |
| C10 | H32 | 1.091122 |
| C10 | H31 | 1.090944 |
| C10 | H33 | 1.086387 |
| C11 | H34 | 1.089315 |
| C11 | H36 | 1.090897 |
| C11 | H35 | 1.091093 |
| C12 | H37 | 1.083118 |
| C12 | C14 | 1.327377 |
| C15 | C16 | 1.509597 |
| C15 | C17 | 1.462976 |
| C15 | H38 | 1.094450 |
| C16 | C18 | 1.390503 |
| C16 | C19 | 1.385862 |
| C18 | C20 | 1.384459 |
| C18 | H39 | 1.084039 |
| C19 | C21 | 1.388711 |
| C19 | H40 | 1.082127 |
| C20 | C22 | 1.391051 |
| C21 | C22 | 1.385117 |
| C21 | H41 | 1.081415 |
| C22 | H42 | 1.082347 |
| C23 | C25 | 1.388185 |
| C23 | C24 | 1.389318 |
| C24 | C26 | 1.387892 |
| C24 | H43 | 1.082101 |
| C25 | C27 | 1.387078 |
| C25 | H44 | 1.082761 |
| C26 | C28 | 1.388383 |
| C26 | H45 | 1.082099 |
| C27 | C28 | 1.388382 |
| C27 | H46 | 1.082082 |
| C28 | H47 | 1.081677 |
Solvation input
| CPCM Dielectric | -0.03780507Eh |
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 | -2050.66920684 | Eh |
| Nuclear Repulsion | 2904.86725757 | Eh |
| Electronic Energy | -4955.53646441 | Eh |
| One Electron Energy | -8585.31831771 | Eh |
| Two Electron Energy | 3629.78185331 | Eh |
| Potential Energy | -4095.13800777 | Eh |
| Kinetic Energy | 2044.46880093 | Eh |
| Virial Ratio | 2.00303277 | |
| Dispersion correction | -0.027476059 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.65464 | 9.49227 | 0.83764 |
| y | -8.79407 | 8.21199 | -0.58208 |
| z | 2.12166 | -0.73242 | 1.38924 |
| μ [Debye] | 4.38078 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66920684 | Eh |
| Final Single Point Energy | -2050.6966829 | |
| CPCM Dielectric | -0.03780507 | Eh |
| Nuclear Repulsion | 2904.86725757 | Eh |
| Dispersion correction | -0.027476059 | Eh |
Report data
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