GENERAL INFO
| Title: | Cypermethrin_zeta_CONF55_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458310 |
| 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 | 1.721659 |
| Cl2 | C14 | 1.722945 |
| O3 | C15 | 1.419801 |
| O3 | C13 | 1.345521 |
| O4 | C13 | 1.204754 |
| O5 | C23 | 1.373853 |
| O5 | C20 | 1.369512 |
| N6 | C17 | 1.150191 |
| C7 | C11 | 1.508947 |
| C7 | C8 | 1.504329 |
| C7 | C10 | 1.509004 |
| C7 | C9 | 1.519178 |
| C8 | C12 | 1.467883 |
| C8 | H29 | 1.083906 |
| C8 | C9 | 1.510648 |
| C9 | H30 | 1.084309 |
| C9 | C13 | 1.471651 |
| C10 | H31 | 1.087914 |
| C10 | H33 | 1.091164 |
| C10 | H32 | 1.091719 |
| C11 | H36 | 1.088840 |
| C11 | H34 | 1.091288 |
| C11 | H35 | 1.090946 |
| C12 | C14 | 1.326567 |
| C12 | H37 | 1.083614 |
| C15 | C16 | 1.513012 |
| C15 | H38 | 1.095241 |
| C15 | C17 | 1.463647 |
| C16 | C19 | 1.386119 |
| C16 | C18 | 1.389037 |
| C18 | H39 | 1.083336 |
| C18 | C20 | 1.384863 |
| C19 | H40 | 1.082505 |
| C19 | C21 | 1.388366 |
| C20 | C22 | 1.390332 |
| C21 | C22 | 1.385440 |
| C21 | H41 | 1.081585 |
| C22 | H42 | 1.082558 |
| C23 | C25 | 1.386930 |
| C23 | C24 | 1.389632 |
| C24 | C26 | 1.387551 |
| C24 | H43 | 1.083029 |
| C25 | H44 | 1.082537 |
| C25 | C27 | 1.387694 |
| C26 | C28 | 1.388501 |
| C26 | H45 | 1.081974 |
| C27 | H46 | 1.082006 |
| C27 | C28 | 1.388024 |
| C28 | H47 | 1.081657 |
Solvation input
| CPCM Dielectric | -0.03778304Eh |
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 | -2050.67250253 | Eh |
| Nuclear Repulsion | 2756.86475416 | Eh |
| Electronic Energy | -4807.53725669 | Eh |
| One Electron Energy | -8288.80141850 | Eh |
| Two Electron Energy | 3481.26416181 | Eh |
| Potential Energy | -4095.12578650 | Eh |
| Kinetic Energy | 2044.45328397 | Eh |
| Virial Ratio | 2.00304200 | |
| Dispersion correction | -0.025768965 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.22407 | -4.30608 | -1.08201 |
| y | -38.14415 | 36.91642 | -1.22773 |
| z | -0.88255 | 1.65381 | 0.77127 |
| μ [Debye] | 4.59842 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67250253 | Eh |
| Final Single Point Energy | -2050.69827149 | |
| CPCM Dielectric | -0.03778304 | Eh |
| Nuclear Repulsion | 2756.86475416 | Eh |
| Dispersion correction | -0.025768965 | Eh |
Report data
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