GENERAL INFO
| Title: | Cypermethrin_zeta_CONF32_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458279 |
| 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 | 1.721592 |
| Cl2 | C14 | 1.722426 |
| O3 | C13 | 1.345218 |
| O3 | C15 | 1.428534 |
| O4 | C13 | 1.205824 |
| O5 | C20 | 1.369009 |
| O5 | C23 | 1.374761 |
| N6 | C17 | 1.149935 |
| C7 | C9 | 1.517468 |
| C7 | C11 | 1.509692 |
| C7 | C8 | 1.498859 |
| C7 | C10 | 1.510003 |
| C8 | C9 | 1.520612 |
| C8 | C12 | 1.466911 |
| C8 | H29 | 1.083926 |
| C9 | C13 | 1.469972 |
| C9 | H30 | 1.083704 |
| C10 | H31 | 1.091492 |
| C10 | H32 | 1.090884 |
| C10 | H33 | 1.086856 |
| C11 | H36 | 1.090851 |
| C11 | H34 | 1.088869 |
| C11 | H35 | 1.091079 |
| C12 | C14 | 1.326590 |
| C12 | H37 | 1.083062 |
| C15 | C17 | 1.462393 |
| C15 | H38 | 1.094002 |
| C15 | C16 | 1.507904 |
| C16 | C19 | 1.391018 |
| C16 | C18 | 1.386692 |
| C18 | H39 | 1.082428 |
| C18 | C20 | 1.388062 |
| C19 | H40 | 1.083103 |
| C19 | C21 | 1.385302 |
| C20 | C22 | 1.385753 |
| C21 | H41 | 1.081427 |
| C21 | C22 | 1.387858 |
| C22 | H42 | 1.082237 |
| C23 | C24 | 1.387356 |
| C23 | C25 | 1.390182 |
| C24 | H43 | 1.082643 |
| C24 | C26 | 1.387623 |
| C25 | C27 | 1.387642 |
| C25 | H44 | 1.083148 |
| C26 | H45 | 1.082135 |
| C26 | C28 | 1.388103 |
| C27 | H46 | 1.082428 |
| C27 | C28 | 1.388867 |
| C28 | H47 | 1.081620 |
Solvation input
| CPCM Dielectric | -0.03623987Eh |
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 | -2050.67268761 | Eh |
| Nuclear Repulsion | 2774.48664141 | Eh |
| Electronic Energy | -4825.15932902 | Eh |
| One Electron Energy | -8324.14029560 | Eh |
| Two Electron Energy | 3498.98096658 | Eh |
| Potential Energy | -4095.13157567 | Eh |
| Kinetic Energy | 2044.45888806 | Eh |
| Virial Ratio | 2.00303934 | |
| Dispersion correction | -0.025538636 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.11451 | -7.20098 | -1.08648 |
| y | -31.29000 | 30.32168 | -0.96833 |
| z | -13.57846 | 11.88623 | -1.69223 |
| μ [Debye] | 5.67324 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67268761 | Eh |
| Final Single Point Energy | -2050.69822625 | |
| CPCM Dielectric | -0.03623987 | Eh |
| Nuclear Repulsion | 2774.48664141 | Eh |
| Dispersion correction | -0.025538636 | Eh |
Report data
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