GENERAL INFO
| Title: | Cypermethrin_beta_CONF502_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421717 |
| 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 | 1.722961 |
| Cl2 | C14 | 1.718831 |
| O3 | C15 | 1.422206 |
| O3 | C13 | 1.340822 |
| O4 | C13 | 1.207361 |
| O5 | C23 | 1.374282 |
| O5 | C20 | 1.368022 |
| N6 | C17 | 1.150242 |
| C7 | C9 | 1.519823 |
| C7 | C8 | 1.488035 |
| C7 | C10 | 1.508423 |
| C7 | C11 | 1.511109 |
| C8 | C9 | 1.518233 |
| C8 | H29 | 1.087641 |
| C8 | C12 | 1.478478 |
| C9 | C13 | 1.468418 |
| C9 | H30 | 1.083774 |
| C10 | H33 | 1.091297 |
| C10 | H31 | 1.086696 |
| C10 | H32 | 1.090659 |
| C11 | H34 | 1.090538 |
| C11 | H35 | 1.090169 |
| C11 | H36 | 1.091074 |
| C12 | H37 | 1.084251 |
| C12 | C14 | 1.325528 |
| C15 | C17 | 1.466206 |
| C15 | H38 | 1.092658 |
| C15 | C16 | 1.510773 |
| C16 | C19 | 1.387653 |
| C16 | C18 | 1.391470 |
| C18 | H39 | 1.083600 |
| C18 | C20 | 1.386480 |
| C19 | C21 | 1.388034 |
| C19 | H40 | 1.081850 |
| C20 | C22 | 1.388858 |
| C21 | C22 | 1.384568 |
| C21 | H41 | 1.081541 |
| C22 | H42 | 1.082349 |
| C23 | C25 | 1.386454 |
| C23 | C24 | 1.388486 |
| C24 | H43 | 1.080955 |
| C24 | C26 | 1.386671 |
| C25 | H44 | 1.082274 |
| C25 | C27 | 1.388176 |
| C26 | H45 | 1.082222 |
| C26 | C28 | 1.388447 |
| C27 | H46 | 1.081668 |
| C27 | C28 | 1.387715 |
| C28 | H47 | 1.081467 |
Solvation input
| CPCM Dielectric | -0.04090275Eh |
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 | -2050.66577319 | Eh |
| Nuclear Repulsion | 2996.28947746 | Eh |
| Electronic Energy | -5046.95525065 | Eh |
| One Electron Energy | -8767.63864921 | Eh |
| Two Electron Energy | 3720.68339856 | Eh |
| Potential Energy | -4095.14664350 | Eh |
| Kinetic Energy | 2044.48087031 | Eh |
| Virial Ratio | 2.00302517 | |
| Dispersion correction | -0.030976729 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.28933 | 1.60588 | -2.68344 |
| y | -8.82515 | 9.55166 | 0.72652 |
| z | 22.25741 | -20.07423 | 2.18318 |
| μ [Debye] | 8.98480 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66577319 | Eh |
| Final Single Point Energy | -2050.69674992 | |
| CPCM Dielectric | -0.04090275 | Eh |
| Nuclear Repulsion | 2996.28947746 | Eh |
| Dispersion correction | -0.030976729 | Eh |
Report data
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