GENERAL INFO
| Title: | Cypermethrin_beta_CONF93_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421685 |
| 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 | 1.721284 |
| Cl2 | C14 | 1.723355 |
| O3 | C15 | 1.415757 |
| O3 | C13 | 1.337677 |
| O4 | C13 | 1.207178 |
| O5 | C20 | 1.364446 |
| O5 | C23 | 1.377311 |
| N6 | C17 | 1.150238 |
| C7 | C10 | 1.509513 |
| C7 | C11 | 1.510685 |
| C7 | C8 | 1.500092 |
| C7 | C9 | 1.517589 |
| C8 | C9 | 1.522450 |
| C8 | C12 | 1.467047 |
| C8 | H29 | 1.083455 |
| C9 | H30 | 1.083977 |
| C9 | C13 | 1.471447 |
| C10 | H33 | 1.087177 |
| C10 | H31 | 1.091203 |
| C10 | H32 | 1.091323 |
| C11 | H34 | 1.089034 |
| C11 | H36 | 1.091069 |
| C11 | H35 | 1.091276 |
| C12 | H37 | 1.083384 |
| C12 | C14 | 1.327354 |
| C15 | H38 | 1.094321 |
| C15 | C17 | 1.468366 |
| C15 | C16 | 1.509768 |
| C16 | C19 | 1.386037 |
| C16 | C18 | 1.391136 |
| C18 | C20 | 1.387831 |
| C18 | H39 | 1.082746 |
| C19 | C21 | 1.388643 |
| C19 | H40 | 1.082232 |
| C20 | C22 | 1.391514 |
| C21 | H41 | 1.081548 |
| C21 | C22 | 1.383091 |
| C22 | H42 | 1.082465 |
| C23 | C25 | 1.388630 |
| C23 | C24 | 1.385621 |
| C24 | H43 | 1.082511 |
| C24 | C26 | 1.388602 |
| C25 | H44 | 1.083037 |
| C25 | C27 | 1.386813 |
| C26 | H45 | 1.081978 |
| C26 | C28 | 1.387868 |
| C27 | C28 | 1.389549 |
| C27 | H46 | 1.081956 |
| C28 | H47 | 1.081803 |
Solvation input
| CPCM Dielectric | -0.03977292Eh |
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 | -2050.67172692 | Eh |
| Nuclear Repulsion | 2882.65090188 | Eh |
| Electronic Energy | -4933.32262880 | Eh |
| One Electron Energy | -8540.48207405 | Eh |
| Two Electron Energy | 3607.15944526 | Eh |
| Potential Energy | -4095.12831515 | Eh |
| Kinetic Energy | 2044.45658823 | Eh |
| Virial Ratio | 2.00304000 | |
| Dispersion correction | -0.026505940 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.79279 | -14.16298 | -0.37019 |
| y | -5.29947 | 5.11485 | -0.18463 |
| z | 18.73081 | -15.94808 | 2.78273 |
| μ [Debye] | 7.15087 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67172692 | Eh |
| Final Single Point Energy | -2050.69823286 | |
| CPCM Dielectric | -0.03977292 | Eh |
| Nuclear Repulsion | 2882.65090188 | Eh |
| Dispersion correction | -0.026505940 | Eh |
Report data
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