GENERAL INFO
| Title: | Cypermethrin_beta_CONF258_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421941 |
| 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 | 1.721407 |
| Cl2 | C14 | 1.722809 |
| O3 | C15 | 1.419355 |
| O3 | C13 | 1.344200 |
| O4 | C13 | 1.202387 |
| O5 | C20 | 1.363977 |
| O5 | C23 | 1.370800 |
| N6 | C17 | 1.148287 |
| C7 | C10 | 1.507787 |
| C7 | C11 | 1.508435 |
| C7 | C8 | 1.504832 |
| C7 | C9 | 1.516465 |
| C8 | H29 | 1.084413 |
| C8 | C9 | 1.509580 |
| C8 | C12 | 1.469129 |
| C9 | H30 | 1.084665 |
| C9 | C13 | 1.474596 |
| C10 | H33 | 1.088548 |
| C10 | H31 | 1.091835 |
| C10 | H32 | 1.091494 |
| C11 | H35 | 1.091671 |
| C11 | H34 | 1.089457 |
| C11 | H36 | 1.091437 |
| C12 | H37 | 1.083744 |
| C12 | C14 | 1.326603 |
| C15 | C17 | 1.465451 |
| C15 | H38 | 1.094769 |
| C15 | C16 | 1.511093 |
| C16 | C18 | 1.386583 |
| C16 | C19 | 1.389934 |
| C18 | C20 | 1.388112 |
| C18 | H39 | 1.083679 |
| C19 | H40 | 1.082677 |
| C19 | C21 | 1.385700 |
| C20 | C22 | 1.388691 |
| C21 | C22 | 1.386974 |
| C21 | H41 | 1.081975 |
| C22 | H42 | 1.082757 |
| C23 | C25 | 1.386861 |
| C23 | C24 | 1.389644 |
| C24 | C26 | 1.387070 |
| C24 | H43 | 1.083168 |
| C25 | C27 | 1.387980 |
| C25 | H44 | 1.082915 |
| C26 | H45 | 1.082482 |
| C26 | C28 | 1.388786 |
| C27 | H46 | 1.082411 |
| C27 | C28 | 1.387794 |
| C28 | H47 | 1.082064 |
Solvation input
| CPCM Dielectric | -0.03192140Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68631106 | Eh |
| Nuclear Repulsion | 2637.01318408 | Eh |
| Electronic Energy | -4687.69949514 | Eh |
| One Electron Energy | -8049.42376422 | Eh |
| Two Electron Energy | 3361.72426908 | Eh |
| Potential Energy | -4095.15706028 | Eh |
| Kinetic Energy | 2044.47074921 | Eh |
| Virial Ratio | 2.00304018 | |
| Dispersion correction | -0.022656945 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.71661 | -26.92446 | -0.20785 |
| y | 9.59771 | -9.42923 | 0.16848 |
| z | 4.79550 | -5.48666 | -0.69116 |
| μ [Debye] | 1.88383 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68631106 | Eh |
| Final Single Point Energy | -2050.70896801 | |
| CPCM Dielectric | -0.0319214 | Eh |
| Nuclear Repulsion | 2637.01318408 | Eh |
| Dispersion correction | -0.022656945 | Eh |
Report data
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