GENERAL INFO
| Title: | Cypermethrin_theta_CONF32_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421345 |
| 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 | 1.721778 |
| Cl2 | C14 | 1.722357 |
| O3 | C13 | 1.343882 |
| O3 | C15 | 1.427988 |
| O4 | C13 | 1.205748 |
| O5 | C23 | 1.375593 |
| O5 | C20 | 1.369294 |
| N6 | C17 | 1.149447 |
| C7 | C10 | 1.509569 |
| C7 | C11 | 1.509935 |
| C7 | C8 | 1.499794 |
| C7 | C9 | 1.518845 |
| C8 | C12 | 1.467347 |
| C8 | H29 | 1.083879 |
| C8 | C9 | 1.518126 |
| C9 | C13 | 1.470579 |
| C9 | H30 | 1.083781 |
| C10 | H32 | 1.087533 |
| C10 | H31 | 1.090974 |
| C10 | H33 | 1.091350 |
| C11 | H35 | 1.091208 |
| C11 | H36 | 1.090805 |
| C11 | H34 | 1.089116 |
| C12 | C14 | 1.326914 |
| C12 | H37 | 1.083336 |
| C15 | H38 | 1.094179 |
| C15 | C17 | 1.462057 |
| C15 | C16 | 1.508001 |
| C16 | C19 | 1.390906 |
| C16 | C18 | 1.386362 |
| C18 | H39 | 1.082489 |
| C18 | C20 | 1.388492 |
| C19 | C21 | 1.385371 |
| C19 | H40 | 1.082937 |
| C20 | C22 | 1.386289 |
| C21 | H41 | 1.081468 |
| C21 | C22 | 1.387833 |
| C22 | H42 | 1.082427 |
| C23 | C24 | 1.386847 |
| C23 | C25 | 1.390230 |
| C24 | H43 | 1.082487 |
| C24 | C26 | 1.387853 |
| C25 | H44 | 1.082852 |
| C25 | C27 | 1.387162 |
| C26 | H45 | 1.081938 |
| C26 | C28 | 1.387742 |
| C27 | H46 | 1.082293 |
| C27 | C28 | 1.388619 |
| C28 | H47 | 1.081627 |
Solvation input
| CPCM Dielectric | -0.03610105Eh |
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 | -2050.67294682 | Eh |
| Nuclear Repulsion | 2774.13911533 | Eh |
| Electronic Energy | -4824.81206214 | Eh |
| One Electron Energy | -8323.45088845 | Eh |
| Two Electron Energy | 3498.63882631 | Eh |
| Potential Energy | -4095.13331893 | Eh |
| Kinetic Energy | 2044.46037212 | Eh |
| Virial Ratio | 2.00303874 | |
| Dispersion correction | -0.025471750 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.02091 | 8.96831 | 0.94741 |
| y | 28.12063 | -27.45053 | 0.67010 |
| z | -16.68694 | 14.89887 | -1.78808 |
| μ [Debye] | 5.41816 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67294682 | Eh |
| Final Single Point Energy | -2050.69841856 | |
| CPCM Dielectric | -0.03610105 | Eh |
| Nuclear Repulsion | 2774.13911533 | Eh |
| Dispersion correction | -0.025471750 | Eh |
Report data
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