GENERAL INFO
| Title: | Cypermethrin_theta_CONF143_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421362 |
| 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 | 1.721939 |
| Cl2 | C14 | 1.722390 |
| O3 | C13 | 1.344283 |
| O3 | C15 | 1.420334 |
| O4 | C13 | 1.205001 |
| O5 | C23 | 1.376542 |
| O5 | C20 | 1.366905 |
| N6 | C17 | 1.149993 |
| C7 | C10 | 1.508856 |
| C7 | C11 | 1.508610 |
| C7 | C9 | 1.517466 |
| C7 | C8 | 1.502421 |
| C8 | C12 | 1.467298 |
| C8 | H29 | 1.083911 |
| C8 | C9 | 1.513503 |
| C9 | C13 | 1.470621 |
| C9 | H30 | 1.084100 |
| C10 | H33 | 1.087723 |
| C10 | H31 | 1.091649 |
| C10 | H32 | 1.090970 |
| C11 | H34 | 1.091272 |
| C11 | H36 | 1.088738 |
| C11 | H35 | 1.090901 |
| C12 | C14 | 1.326731 |
| C12 | H37 | 1.083570 |
| C15 | C17 | 1.463371 |
| C15 | H38 | 1.094999 |
| C15 | C16 | 1.511931 |
| C16 | C18 | 1.385429 |
| C16 | C19 | 1.389771 |
| C18 | H39 | 1.083509 |
| C18 | C20 | 1.388229 |
| C19 | C21 | 1.385982 |
| C19 | H40 | 1.082262 |
| C20 | C22 | 1.388806 |
| C21 | C22 | 1.387584 |
| C21 | H41 | 1.081635 |
| C22 | H42 | 1.082211 |
| C23 | C24 | 1.389109 |
| C23 | C25 | 1.385735 |
| C24 | C26 | 1.386931 |
| C24 | H43 | 1.083018 |
| C25 | H44 | 1.082537 |
| C25 | C27 | 1.388710 |
| C26 | C28 | 1.389288 |
| C26 | H45 | 1.082021 |
| C27 | H46 | 1.082062 |
| C27 | C28 | 1.387548 |
| C28 | H47 | 1.081715 |
Solvation input
| CPCM Dielectric | -0.03806150Eh |
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 | -2050.67277216 | Eh |
| Nuclear Repulsion | 2655.93834750 | Eh |
| Electronic Energy | -4706.61111966 | Eh |
| One Electron Energy | -8087.36252512 | Eh |
| Two Electron Energy | 3380.75140546 | Eh |
| Potential Energy | -4095.13609458 | Eh |
| Kinetic Energy | 2044.46332242 | Eh |
| Virial Ratio | 2.00303720 | |
| Dispersion correction | -0.023565234 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.04105 | 5.08614 | 1.04509 |
| y | 39.47722 | -38.41133 | 1.06588 |
| z | -15.67425 | 14.05426 | -1.61999 |
| μ [Debye] | 5.59929 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67277216 | Eh |
| Final Single Point Energy | -2050.69633739 | |
| CPCM Dielectric | -0.0380615 | Eh |
| Nuclear Repulsion | 2655.9383475 | Eh |
| Dispersion correction | -0.023565234 | Eh |
Report data
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