GENERAL INFO
| Title: | Cypermethrin_zeta_CONF154_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420939 |
| 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 | 1.721051 |
| Cl2 | C14 | 1.722512 |
| O3 | C13 | 1.344843 |
| O3 | C15 | 1.427853 |
| O4 | C13 | 1.205574 |
| O5 | C20 | 1.364040 |
| O5 | C23 | 1.377804 |
| N6 | C17 | 1.149865 |
| C7 | C10 | 1.508784 |
| C7 | C9 | 1.517355 |
| C7 | C8 | 1.499710 |
| C7 | C11 | 1.509123 |
| C8 | C9 | 1.519416 |
| C8 | H29 | 1.084093 |
| C8 | C12 | 1.467484 |
| C9 | H30 | 1.083803 |
| C9 | C13 | 1.470388 |
| C10 | H31 | 1.086885 |
| C10 | H32 | 1.091241 |
| C10 | H33 | 1.091089 |
| C11 | H34 | 1.091239 |
| C11 | H36 | 1.088822 |
| C11 | H35 | 1.090943 |
| C12 | C14 | 1.326916 |
| C12 | H37 | 1.083572 |
| C15 | C17 | 1.462764 |
| C15 | C16 | 1.507862 |
| C15 | H38 | 1.093970 |
| C16 | C19 | 1.386493 |
| C16 | C18 | 1.392285 |
| C18 | C20 | 1.386884 |
| C18 | H39 | 1.083573 |
| C19 | H40 | 1.081747 |
| C19 | C21 | 1.388954 |
| C20 | C22 | 1.392053 |
| C21 | C22 | 1.382970 |
| C21 | H41 | 1.081614 |
| C22 | H42 | 1.082520 |
| C23 | C25 | 1.385418 |
| C23 | C24 | 1.388354 |
| C24 | C26 | 1.387077 |
| C24 | H43 | 1.082994 |
| C25 | H44 | 1.082555 |
| C25 | C27 | 1.388858 |
| C26 | H45 | 1.081959 |
| C26 | C28 | 1.389479 |
| C27 | H46 | 1.082000 |
| C27 | C28 | 1.387649 |
| C28 | H47 | 1.081778 |
Solvation input
| CPCM Dielectric | -0.03564315Eh |
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 | -2050.67289522 | Eh |
| Nuclear Repulsion | 2711.53786171 | Eh |
| Electronic Energy | -4762.21075693 | Eh |
| One Electron Energy | -8198.35525795 | Eh |
| Two Electron Energy | 3436.14450102 | Eh |
| Potential Energy | -4095.12359826 | Eh |
| Kinetic Energy | 2044.45070303 | Eh |
| Virial Ratio | 2.00304345 | |
| Dispersion correction | -0.023263461 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.02668 | -6.73562 | -0.70894 |
| y | -28.51427 | 28.22431 | -0.28996 |
| z | 23.11767 | -21.10903 | 2.00864 |
| μ [Debye] | 5.46416 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67289522 | Eh |
| Final Single Point Energy | -2050.69615868 | |
| CPCM Dielectric | -0.03564315 | Eh |
| Nuclear Repulsion | 2711.53786171 | Eh |
| Dispersion correction | -0.023263461 | Eh |
Report data
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