GENERAL INFO
| Title: | Cypermethrin_beta_CONF40_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457448 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.719540 |
| Cl2 | C14 | 1.722114 |
| O3 | C15 | 1.417509 |
| O3 | C13 | 1.347710 |
| O4 | C13 | 1.205263 |
| O5 | C23 | 1.369265 |
| O5 | C20 | 1.373348 |
| N6 | C17 | 1.150191 |
| C7 | C10 | 1.508827 |
| C7 | C8 | 1.490215 |
| C7 | C11 | 1.509724 |
| C7 | C9 | 1.516697 |
| C8 | C12 | 1.472184 |
| C8 | H29 | 1.085336 |
| C8 | C9 | 1.528140 |
| C9 | C13 | 1.468357 |
| C9 | H30 | 1.083304 |
| C10 | H32 | 1.086803 |
| C10 | H31 | 1.091229 |
| C10 | H33 | 1.091044 |
| C11 | H34 | 1.091264 |
| C11 | H35 | 1.090782 |
| C11 | H36 | 1.089632 |
| C12 | C14 | 1.326492 |
| C12 | H37 | 1.083268 |
| C15 | C16 | 1.513853 |
| C15 | C17 | 1.464095 |
| C15 | H38 | 1.095398 |
| C16 | C19 | 1.386817 |
| C16 | C18 | 1.389114 |
| C18 | H39 | 1.083217 |
| C18 | C20 | 1.384338 |
| C19 | C21 | 1.387813 |
| C19 | H40 | 1.082816 |
| C20 | C22 | 1.387915 |
| C21 | H41 | 1.081540 |
| C21 | C22 | 1.385428 |
| C22 | H42 | 1.082611 |
| C23 | C24 | 1.389385 |
| C23 | C25 | 1.390156 |
| C24 | H43 | 1.082198 |
| C24 | C26 | 1.389928 |
| C25 | H44 | 1.082648 |
| C25 | C27 | 1.385227 |
| C26 | H45 | 1.082084 |
| C26 | C28 | 1.386524 |
| C27 | C28 | 1.389552 |
| C27 | H46 | 1.082137 |
| C28 | H47 | 1.081495 |
Solvation input
| CPCM Dielectric | -0.03787698Eh |
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 | -2050.67077247 | Eh |
| Nuclear Repulsion | 2901.44931814 | Eh |
| Electronic Energy | -4952.12009061 | Eh |
| One Electron Energy | -8578.97813591 | Eh |
| Two Electron Energy | 3626.85804530 | Eh |
| Potential Energy | -4095.13666836 | Eh |
| Kinetic Energy | 2044.46589590 | Eh |
| Virial Ratio | 2.00303496 | |
| Dispersion correction | -0.026891162 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.65952 | -6.63747 | -0.97795 |
| y | -11.83724 | 10.90647 | -0.93078 |
| z | 15.10217 | -13.44081 | 1.66136 |
| μ [Debye] | 5.44138 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67077247 | Eh |
| Final Single Point Energy | -2050.69766363 | |
| CPCM Dielectric | -0.03787698 | Eh |
| Nuclear Repulsion | 2901.44931814 | Eh |
| Dispersion correction | -0.026891162 | Eh |
Report data
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