GENERAL INFO
| Title: | Cypermethrin_zeta_CONF184_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420927 |
| 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 | 1.721604 |
| Cl2 | C14 | 1.722237 |
| O3 | C13 | 1.344369 |
| O3 | C15 | 1.423910 |
| O4 | C13 | 1.205152 |
| O5 | C23 | 1.373291 |
| O5 | C20 | 1.367529 |
| N6 | C17 | 1.150108 |
| C7 | C11 | 1.508786 |
| C7 | C8 | 1.502790 |
| C7 | C10 | 1.508398 |
| C7 | C9 | 1.518768 |
| C8 | C12 | 1.468057 |
| C8 | H29 | 1.084088 |
| C8 | C9 | 1.512325 |
| C9 | H30 | 1.084151 |
| C9 | C13 | 1.471170 |
| C10 | H33 | 1.087635 |
| C10 | H31 | 1.091539 |
| C10 | H32 | 1.091102 |
| C11 | H35 | 1.090966 |
| C11 | H36 | 1.088866 |
| C11 | H34 | 1.091313 |
| C12 | C14 | 1.326679 |
| C12 | H37 | 1.083440 |
| C15 | C16 | 1.509883 |
| C15 | H38 | 1.094742 |
| C15 | C17 | 1.462880 |
| C16 | C19 | 1.390087 |
| C16 | C18 | 1.385744 |
| C18 | H39 | 1.083145 |
| C18 | C20 | 1.387512 |
| C19 | H40 | 1.082868 |
| C19 | C21 | 1.385912 |
| C20 | C22 | 1.388477 |
| C21 | C22 | 1.387516 |
| C21 | H41 | 1.081563 |
| C22 | H42 | 1.082413 |
| C23 | C25 | 1.387558 |
| C23 | C24 | 1.389474 |
| C24 | H43 | 1.082720 |
| C24 | C26 | 1.387848 |
| C25 | H44 | 1.082586 |
| C25 | C27 | 1.387395 |
| C26 | C28 | 1.388614 |
| C26 | H45 | 1.082110 |
| C27 | H46 | 1.082057 |
| C27 | C28 | 1.388218 |
| C28 | H47 | 1.081665 |
Solvation input
| CPCM Dielectric | -0.03716803Eh |
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 | -2050.67277992 | Eh |
| Nuclear Repulsion | 2693.42139821 | Eh |
| Electronic Energy | -4744.09417813 | Eh |
| One Electron Energy | -8162.08102346 | Eh |
| Two Electron Energy | 3417.98684533 | Eh |
| Potential Energy | -4095.13108909 | Eh |
| Kinetic Energy | 2044.45830917 | Eh |
| Virial Ratio | 2.00303967 | |
| Dispersion correction | -0.023792767 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.01360 | -7.27470 | -1.26110 |
| y | -35.17133 | 34.14094 | -1.03038 |
| z | -16.50149 | 14.75273 | -1.74876 |
| μ [Debye] | 6.07390 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67277992 | Eh |
| Final Single Point Energy | -2050.69657269 | |
| CPCM Dielectric | -0.03716803 | Eh |
| Nuclear Repulsion | 2693.42139821 | Eh |
| Dispersion correction | -0.023792767 | Eh |
Report data
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