GENERAL INFO
| Title: | Cypermethrin_beta_CONF226_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421784 |
| 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 | 1.721760 |
| Cl2 | C14 | 1.722845 |
| O3 | C15 | 1.425498 |
| O3 | C13 | 1.343107 |
| O4 | C13 | 1.205444 |
| O5 | C23 | 1.374150 |
| O5 | C20 | 1.367469 |
| N6 | C17 | 1.149881 |
| C7 | C10 | 1.508015 |
| C7 | C11 | 1.508528 |
| C7 | C8 | 1.502172 |
| C7 | C9 | 1.517081 |
| C8 | C12 | 1.467993 |
| C8 | H29 | 1.084026 |
| C8 | C9 | 1.514032 |
| C9 | H30 | 1.084099 |
| C9 | C13 | 1.472464 |
| C10 | H32 | 1.091376 |
| C10 | H31 | 1.087890 |
| C10 | H33 | 1.091118 |
| C11 | H35 | 1.090997 |
| C11 | H36 | 1.088982 |
| C11 | H34 | 1.091224 |
| C12 | C14 | 1.327052 |
| C12 | H37 | 1.083512 |
| C15 | C17 | 1.463505 |
| C15 | C16 | 1.508649 |
| C15 | H38 | 1.094497 |
| C16 | C18 | 1.389992 |
| C16 | C19 | 1.386320 |
| C18 | H39 | 1.084268 |
| C18 | C20 | 1.384571 |
| C19 | C21 | 1.388385 |
| C19 | H40 | 1.082077 |
| C20 | C22 | 1.391254 |
| C21 | C22 | 1.385332 |
| C21 | H41 | 1.081628 |
| C22 | H42 | 1.082383 |
| C23 | C24 | 1.389313 |
| C23 | C25 | 1.387002 |
| C24 | C26 | 1.387521 |
| C24 | H43 | 1.082720 |
| C25 | C27 | 1.387812 |
| C25 | H44 | 1.082536 |
| C26 | C28 | 1.388818 |
| C26 | H45 | 1.082026 |
| C27 | H46 | 1.082005 |
| C27 | C28 | 1.387929 |
| C28 | H47 | 1.081641 |
Solvation input
| CPCM Dielectric | -0.03679365Eh |
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 | -2050.67307462 | Eh |
| Nuclear Repulsion | 2675.22219647 | Eh |
| Electronic Energy | -4725.89527109 | Eh |
| One Electron Energy | -8126.13399424 | Eh |
| Two Electron Energy | 3400.23872315 | Eh |
| Potential Energy | -4095.12760315 | Eh |
| Kinetic Energy | 2044.45452853 | Eh |
| Virial Ratio | 2.00304167 | |
| Dispersion correction | -0.022719550 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.30585 | -22.41389 | -0.10804 |
| y | 5.60649 | -5.65355 | -0.04706 |
| z | -8.13813 | 8.58146 | 0.44333 |
| μ [Debye] | 1.16598 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67307462 | Eh |
| Final Single Point Energy | -2050.69579417 | |
| CPCM Dielectric | -0.03679365 | Eh |
| Nuclear Repulsion | 2675.22219647 | Eh |
| Dispersion correction | -0.022719550 | Eh |
Report data
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