GENERAL INFO
| Title: | Cypermethrin_beta_CONF18_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421810 |
| 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 | 1.718194 |
| Cl2 | C14 | 1.718125 |
| O3 | C15 | 1.413940 |
| O3 | C13 | 1.350609 |
| O4 | C13 | 1.204448 |
| O5 | C20 | 1.366749 |
| O5 | C23 | 1.373553 |
| N6 | C17 | 1.150017 |
| C7 | C10 | 1.507394 |
| C7 | C8 | 1.486107 |
| C7 | C11 | 1.508742 |
| C7 | C9 | 1.524616 |
| C8 | H29 | 1.086917 |
| C8 | C9 | 1.516645 |
| C8 | C12 | 1.478366 |
| C9 | H30 | 1.083635 |
| C9 | C13 | 1.467719 |
| C10 | H31 | 1.091236 |
| C10 | H32 | 1.087610 |
| C10 | H33 | 1.090937 |
| C11 | H36 | 1.090765 |
| C11 | H34 | 1.090095 |
| C11 | H35 | 1.091399 |
| C12 | C14 | 1.325686 |
| C12 | H37 | 1.083590 |
| C15 | C16 | 1.517594 |
| C15 | C17 | 1.465804 |
| C15 | H38 | 1.095115 |
| C16 | C19 | 1.390205 |
| C16 | C18 | 1.386898 |
| C18 | C20 | 1.391452 |
| C18 | H39 | 1.081441 |
| C19 | C21 | 1.385359 |
| C19 | H40 | 1.083016 |
| C20 | C22 | 1.386709 |
| C21 | H41 | 1.081527 |
| C21 | C22 | 1.385795 |
| C22 | H42 | 1.082322 |
| C23 | C25 | 1.389021 |
| C23 | C24 | 1.387757 |
| C24 | H43 | 1.082698 |
| C24 | C26 | 1.386041 |
| C25 | H44 | 1.082360 |
| C25 | C27 | 1.387977 |
| C26 | C28 | 1.387718 |
| C26 | H45 | 1.081969 |
| C27 | H46 | 1.082196 |
| C27 | C28 | 1.387939 |
| C28 | H47 | 1.081406 |
Solvation input
| CPCM Dielectric | -0.03347213Eh |
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 | -2050.66843071 | Eh |
| Nuclear Repulsion | 2938.48416968 | Eh |
| Electronic Energy | -4989.15260039 | Eh |
| One Electron Energy | -8652.49708570 | Eh |
| Two Electron Energy | 3663.34448530 | Eh |
| Potential Energy | -4095.12592343 | Eh |
| Kinetic Energy | 2044.45749271 | Eh |
| Virial Ratio | 2.00303794 | |
| Dispersion correction | -0.028638635 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.38574 | -4.98646 | -1.60073 |
| y | -15.05394 | 14.75397 | -0.29998 |
| z | -7.97537 | 8.03162 | 0.05625 |
| μ [Debye] | 4.14202 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66843071 | Eh |
| Final Single Point Energy | -2050.69706935 | |
| CPCM Dielectric | -0.03347213 | Eh |
| Nuclear Repulsion | 2938.48416968 | Eh |
| Dispersion correction | -0.028638635 | Eh |
Report data
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