GENERAL INFO
| Title: | Cypermethrin_zeta_CONF85_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420845 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721312 |
| Cl2 | C14 | 1.722102 |
| O3 | C13 | 1.344529 |
| O3 | C15 | 1.422559 |
| O4 | C13 | 1.205416 |
| O5 | C20 | 1.366178 |
| O5 | C23 | 1.374061 |
| N6 | C17 | 1.150199 |
| C7 | C9 | 1.518201 |
| C7 | C8 | 1.500322 |
| C7 | C10 | 1.508256 |
| C7 | C11 | 1.508903 |
| C8 | C9 | 1.516214 |
| C8 | H29 | 1.084092 |
| C8 | C12 | 1.466807 |
| C9 | H30 | 1.083774 |
| C9 | C13 | 1.470183 |
| C10 | H32 | 1.091097 |
| C10 | H31 | 1.091294 |
| C10 | H33 | 1.087286 |
| C11 | H34 | 1.088932 |
| C11 | H36 | 1.090909 |
| C11 | H35 | 1.091197 |
| C12 | C14 | 1.326546 |
| C12 | H37 | 1.083361 |
| C15 | C16 | 1.510260 |
| C15 | C17 | 1.463660 |
| C15 | H38 | 1.094758 |
| C16 | C19 | 1.386187 |
| C16 | C18 | 1.390289 |
| C18 | C20 | 1.386643 |
| C18 | H39 | 1.083639 |
| C19 | C21 | 1.388319 |
| C19 | H40 | 1.082105 |
| C20 | C22 | 1.390368 |
| C21 | H41 | 1.081552 |
| C21 | C22 | 1.384334 |
| C22 | H42 | 1.082416 |
| C23 | C25 | 1.389525 |
| C23 | C24 | 1.387142 |
| C24 | C26 | 1.387714 |
| C24 | H43 | 1.082477 |
| C25 | C27 | 1.387786 |
| C25 | H44 | 1.082649 |
| C26 | H45 | 1.081986 |
| C26 | C28 | 1.387803 |
| C27 | H46 | 1.082065 |
| C27 | C28 | 1.388676 |
| C28 | H47 | 1.081650 |
Solvation input
| CPCM Dielectric | -0.03633994Eh |
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 | -2050.67274219 | Eh |
| Nuclear Repulsion | 2724.72962253 | Eh |
| Electronic Energy | -4775.40236472 | Eh |
| One Electron Energy | -8224.88004943 | Eh |
| Two Electron Energy | 3449.47768471 | Eh |
| Potential Energy | -4095.13406473 | Eh |
| Kinetic Energy | 2044.46132253 | Eh |
| Virial Ratio | 2.00303817 | |
| Dispersion correction | -0.023739438 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.71306 | -4.32576 | -0.61269 |
| y | -34.06615 | 33.60683 | -0.45932 |
| z | 17.32540 | -16.06336 | 1.26204 |
| μ [Debye] | 3.75215 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67274219 | Eh |
| Final Single Point Energy | -2050.69648163 | |
| CPCM Dielectric | -0.03633994 | Eh |
| Nuclear Repulsion | 2724.72962253 | Eh |
| Dispersion correction | -0.023739438 | Eh |
Report data
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