GENERAL INFO
| Title: | Cypermethrin_zeta_CONF4_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420886 |
| 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 | 1.715813 |
| Cl2 | C14 | 1.723831 |
| O3 | C13 | 1.350587 |
| O3 | C15 | 1.412659 |
| O4 | C13 | 1.205620 |
| O5 | C20 | 1.368810 |
| O5 | C23 | 1.374665 |
| N6 | C17 | 1.150268 |
| C7 | C10 | 1.507378 |
| C7 | C8 | 1.490889 |
| C7 | C11 | 1.509650 |
| C7 | C9 | 1.525175 |
| C8 | H29 | 1.088026 |
| C8 | C12 | 1.477399 |
| C8 | C9 | 1.510624 |
| C9 | C13 | 1.467899 |
| C9 | H30 | 1.082542 |
| C10 | H31 | 1.091281 |
| C10 | H33 | 1.087516 |
| C10 | H32 | 1.091775 |
| C11 | H36 | 1.090388 |
| C11 | H35 | 1.091000 |
| C11 | H34 | 1.091569 |
| C12 | H37 | 1.084570 |
| C12 | C14 | 1.324674 |
| C15 | C16 | 1.518688 |
| C15 | H38 | 1.094099 |
| C15 | C17 | 1.469331 |
| C16 | C19 | 1.390917 |
| C16 | C18 | 1.386097 |
| C18 | C20 | 1.389482 |
| C18 | H39 | 1.081828 |
| C19 | C21 | 1.385768 |
| C19 | H40 | 1.082755 |
| C20 | C22 | 1.385258 |
| C21 | C22 | 1.386430 |
| C21 | H41 | 1.081473 |
| C22 | H42 | 1.081988 |
| C23 | C24 | 1.387459 |
| C23 | C25 | 1.389980 |
| C24 | H43 | 1.082416 |
| C24 | C26 | 1.386630 |
| C25 | C27 | 1.387602 |
| C25 | H44 | 1.082338 |
| C26 | H45 | 1.081970 |
| C26 | C28 | 1.387373 |
| C27 | H46 | 1.082335 |
| C27 | C28 | 1.387983 |
| C28 | H47 | 1.081479 |
Solvation input
| CPCM Dielectric | -0.03637154Eh |
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 | -2050.66810466 | Eh |
| Nuclear Repulsion | 3012.77413413 | Eh |
| Electronic Energy | -5063.44223879 | Eh |
| One Electron Energy | -8801.54423512 | Eh |
| Two Electron Energy | 3738.10199633 | Eh |
| Potential Energy | -4095.12882595 | Eh |
| Kinetic Energy | 2044.46072129 | Eh |
| Virial Ratio | 2.00303620 | |
| Dispersion correction | -0.032002561 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.64913 | -5.93398 | -1.28485 |
| y | 10.47834 | -10.03516 | 0.44319 |
| z | -15.05900 | 16.07442 | 1.01542 |
| μ [Debye] | 4.31232 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66810466 | Eh |
| Final Single Point Energy | -2050.70010722 | |
| CPCM Dielectric | -0.03637154 | Eh |
| Nuclear Repulsion | 3012.77413413 | Eh |
| Dispersion correction | -0.032002561 | Eh |
Report data
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