GENERAL INFO
| Title: | Cypermethrin_zeta_CONF130_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420951 |
| 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 | 1.721164 |
| Cl2 | C14 | 1.722707 |
| O3 | C15 | 1.425152 |
| O3 | C13 | 1.344099 |
| O4 | C13 | 1.205734 |
| O5 | C23 | 1.373581 |
| O5 | C20 | 1.364938 |
| N6 | C17 | 1.149789 |
| C7 | C11 | 1.509334 |
| C7 | C8 | 1.500424 |
| C7 | C9 | 1.517637 |
| C7 | C10 | 1.508921 |
| C8 | C12 | 1.467202 |
| C8 | C9 | 1.517189 |
| C8 | H29 | 1.083982 |
| C9 | C13 | 1.471110 |
| C9 | H30 | 1.083938 |
| C10 | H33 | 1.090809 |
| C10 | H31 | 1.086848 |
| C10 | H32 | 1.091243 |
| C11 | H35 | 1.088931 |
| C11 | H36 | 1.091180 |
| C11 | H34 | 1.090932 |
| C12 | C14 | 1.326556 |
| C12 | H37 | 1.083294 |
| C15 | C16 | 1.510018 |
| C15 | C17 | 1.463748 |
| C15 | H38 | 1.094332 |
| C16 | C19 | 1.390087 |
| C16 | C18 | 1.387705 |
| C18 | C20 | 1.389735 |
| C18 | H39 | 1.082832 |
| C19 | C21 | 1.385389 |
| C19 | H40 | 1.082920 |
| C20 | C22 | 1.388371 |
| C21 | H41 | 1.081536 |
| C21 | C22 | 1.385995 |
| C22 | H42 | 1.082496 |
| C23 | C24 | 1.389251 |
| C23 | C25 | 1.387083 |
| C24 | H43 | 1.082753 |
| C24 | C26 | 1.387655 |
| C25 | C27 | 1.387588 |
| C25 | H44 | 1.082604 |
| C26 | H45 | 1.082064 |
| C26 | C28 | 1.388960 |
| C27 | H46 | 1.082105 |
| C27 | C28 | 1.387960 |
| C28 | H47 | 1.081714 |
Solvation input
| CPCM Dielectric | -0.03654868Eh |
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 | -2050.67312042 | Eh |
| Nuclear Repulsion | 2686.89801099 | Eh |
| Electronic Energy | -4737.57113141 | Eh |
| One Electron Energy | -8149.24620423 | Eh |
| Two Electron Energy | 3411.67507282 | Eh |
| Potential Energy | -4095.12639232 | Eh |
| Kinetic Energy | 2044.45327190 | Eh |
| Virial Ratio | 2.00304230 | |
| Dispersion correction | -0.023126875 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.01087 | -17.96096 | 0.04991 |
| y | -27.44217 | 27.14490 | -0.29727 |
| z | -12.24550 | 10.80768 | -1.43782 |
| μ [Debye] | 3.73410 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67312042 | Eh |
| Final Single Point Energy | -2050.69624729 | |
| CPCM Dielectric | -0.03654868 | Eh |
| Nuclear Repulsion | 2686.89801099 | Eh |
| Dispersion correction | -0.023126875 | Eh |
Report data
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