GENERAL INFO
| Title: | Cypermethrin_theta_CONF82_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421300 |
| 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 | 1.721533 |
| Cl2 | C14 | 1.722624 |
| O3 | C13 | 1.344485 |
| O3 | C15 | 1.425711 |
| O4 | C13 | 1.205768 |
| O5 | C20 | 1.368466 |
| O5 | C23 | 1.376096 |
| N6 | C17 | 1.150085 |
| C7 | C11 | 1.509869 |
| C7 | C8 | 1.499110 |
| C7 | C10 | 1.508875 |
| C7 | C9 | 1.517109 |
| C8 | H29 | 1.083936 |
| C8 | C12 | 1.466814 |
| C8 | C9 | 1.519950 |
| C9 | H30 | 1.083729 |
| C9 | C13 | 1.471114 |
| C10 | H31 | 1.091140 |
| C10 | H33 | 1.091271 |
| C10 | H32 | 1.087091 |
| C11 | H35 | 1.090925 |
| C11 | H36 | 1.089097 |
| C11 | H34 | 1.091218 |
| C12 | H37 | 1.083276 |
| C12 | C14 | 1.326831 |
| C15 | C16 | 1.508552 |
| C15 | H38 | 1.094688 |
| C15 | C17 | 1.463590 |
| C16 | C19 | 1.387357 |
| C16 | C18 | 1.390390 |
| C18 | C20 | 1.386640 |
| C18 | H39 | 1.084202 |
| C19 | C21 | 1.387919 |
| C19 | H40 | 1.081968 |
| C20 | C22 | 1.389265 |
| C21 | H41 | 1.081552 |
| C21 | C22 | 1.385123 |
| C22 | H42 | 1.082424 |
| C23 | C25 | 1.389370 |
| C23 | C24 | 1.386193 |
| C24 | C26 | 1.388495 |
| C24 | H43 | 1.082511 |
| C25 | H44 | 1.082830 |
| C25 | C27 | 1.386932 |
| C26 | H45 | 1.082030 |
| C26 | C28 | 1.387735 |
| C27 | H46 | 1.082031 |
| C27 | C28 | 1.389013 |
| C28 | H47 | 1.081696 |
Solvation input
| CPCM Dielectric | -0.03585964Eh |
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 | -2050.67316287 | Eh |
| Nuclear Repulsion | 2694.56322883 | Eh |
| Electronic Energy | -4745.23639171 | Eh |
| One Electron Energy | -8164.70189477 | Eh |
| Two Electron Energy | 3419.46550306 | Eh |
| Potential Energy | -4095.12413886 | Eh |
| Kinetic Energy | 2044.45097599 | Eh |
| Virial Ratio | 2.00304345 | |
| Dispersion correction | -0.023258131 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.01867 | 5.42482 | 0.40615 |
| y | 31.64498 | -31.34909 | 0.29589 |
| z | 21.43027 | -19.86911 | 1.56116 |
| μ [Debye] | 4.16865 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67316287 | Eh |
| Final Single Point Energy | -2050.696421 | |
| CPCM Dielectric | -0.03585964 | Eh |
| Nuclear Repulsion | 2694.56322883 | Eh |
| Dispersion correction | -0.023258131 | Eh |
Report data
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