GENERAL INFO
| Title: | Cypermethrin_zeta_CONF375_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420890 |
| 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 | 1.720341 |
| Cl2 | C14 | 1.719384 |
| O3 | C13 | 1.345470 |
| O3 | C15 | 1.418975 |
| O4 | C13 | 1.207012 |
| O5 | C20 | 1.366517 |
| O5 | C23 | 1.375573 |
| N6 | C17 | 1.150436 |
| C7 | C9 | 1.525186 |
| C7 | C11 | 1.508615 |
| C7 | C8 | 1.486775 |
| C7 | C10 | 1.507237 |
| C8 | C9 | 1.513737 |
| C8 | C12 | 1.479076 |
| C8 | H29 | 1.087157 |
| C9 | H30 | 1.083948 |
| C9 | C13 | 1.468493 |
| C10 | H33 | 1.091041 |
| C10 | H31 | 1.091070 |
| C10 | H32 | 1.087738 |
| C11 | H35 | 1.090793 |
| C11 | H34 | 1.091484 |
| C11 | H36 | 1.090244 |
| C12 | C14 | 1.325003 |
| C12 | H37 | 1.083903 |
| C15 | C17 | 1.468404 |
| C15 | H38 | 1.093800 |
| C15 | C16 | 1.507204 |
| C16 | C19 | 1.387142 |
| C16 | C18 | 1.389255 |
| C18 | C20 | 1.386451 |
| C18 | H39 | 1.083494 |
| C19 | C21 | 1.387615 |
| C19 | H40 | 1.082184 |
| C20 | C22 | 1.391333 |
| C21 | H41 | 1.081576 |
| C21 | C22 | 1.385000 |
| C22 | H42 | 1.081981 |
| C23 | C25 | 1.386160 |
| C23 | C24 | 1.389169 |
| C24 | H43 | 1.082898 |
| C24 | C26 | 1.387030 |
| C25 | C27 | 1.388343 |
| C25 | H44 | 1.082551 |
| C26 | H45 | 1.082021 |
| C26 | C28 | 1.389133 |
| C27 | C28 | 1.387736 |
| C27 | H46 | 1.082022 |
| C28 | H47 | 1.081669 |
Solvation input
| CPCM Dielectric | -0.03888245Eh |
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 | -2050.67162149 | Eh |
| Nuclear Repulsion | 2701.07309092 | Eh |
| Electronic Energy | -4751.74471241 | Eh |
| One Electron Energy | -8178.26599554 | Eh |
| Two Electron Energy | 3426.52128313 | Eh |
| Potential Energy | -4095.13698358 | Eh |
| Kinetic Energy | 2044.46536209 | Eh |
| Virial Ratio | 2.00303564 | |
| Dispersion correction | -0.023329168 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.15295 | -10.66051 | -0.50756 |
| y | -11.28723 | 10.85057 | -0.43666 |
| z | 33.62922 | -29.82163 | 3.80759 |
| μ [Debye] | 9.82661 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67162149 | Eh |
| Final Single Point Energy | -2050.69495066 | |
| CPCM Dielectric | -0.03888245 | Eh |
| Nuclear Repulsion | 2701.07309092 | Eh |
| Dispersion correction | -0.023329168 | Eh |
Report data
This HTML file
