GENERAL INFO
| Title: | Cypermethrin_beta_CONF58_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421711 |
| 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 | 1.721310 |
| Cl2 | C14 | 1.722224 |
| O3 | C15 | 1.411163 |
| O3 | C13 | 1.349173 |
| O4 | C13 | 1.204662 |
| O5 | C20 | 1.364751 |
| O5 | C23 | 1.374982 |
| N6 | C17 | 1.150213 |
| C7 | C11 | 1.509012 |
| C7 | C9 | 1.519204 |
| C7 | C8 | 1.501137 |
| C7 | C10 | 1.507736 |
| C8 | C12 | 1.467670 |
| C8 | H29 | 1.084121 |
| C8 | C9 | 1.514574 |
| C9 | H30 | 1.084027 |
| C9 | C13 | 1.469534 |
| C10 | H31 | 1.091378 |
| C10 | H33 | 1.087689 |
| C10 | H32 | 1.091336 |
| C11 | H36 | 1.091511 |
| C11 | H35 | 1.091191 |
| C11 | H34 | 1.089021 |
| C12 | H37 | 1.083546 |
| C12 | C14 | 1.326599 |
| C15 | C16 | 1.519022 |
| C15 | H38 | 1.093866 |
| C15 | C17 | 1.469384 |
| C16 | C18 | 1.388963 |
| C16 | C19 | 1.389139 |
| C18 | C20 | 1.390210 |
| C18 | H39 | 1.081488 |
| C19 | H40 | 1.082899 |
| C19 | C21 | 1.386568 |
| C20 | C22 | 1.388436 |
| C21 | H41 | 1.081672 |
| C21 | C22 | 1.384107 |
| C22 | H42 | 1.082278 |
| C23 | C25 | 1.386858 |
| C23 | C24 | 1.389187 |
| C24 | C26 | 1.387607 |
| C24 | H43 | 1.082752 |
| C25 | H44 | 1.082675 |
| C25 | C27 | 1.387982 |
| C26 | C28 | 1.389000 |
| C26 | H45 | 1.082062 |
| C27 | H46 | 1.082080 |
| C27 | C28 | 1.387936 |
| C28 | H47 | 1.081762 |
Solvation input
| CPCM Dielectric | -0.04124314Eh |
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 | -2050.67100665 | Eh |
| Nuclear Repulsion | 2825.61132202 | Eh |
| Electronic Energy | -4876.28232867 | Eh |
| One Electron Energy | -8426.38996576 | Eh |
| Two Electron Energy | 3550.10763709 | Eh |
| Potential Energy | -4095.11019070 | Eh |
| Kinetic Energy | 2044.43918405 | Eh |
| Virial Ratio | 2.00304818 | |
| Dispersion correction | -0.027599009 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.67506 | -10.62184 | -0.94678 |
| y | 32.87246 | -30.97151 | 1.90094 |
| z | 16.94998 | -13.86550 | 3.08448 |
| μ [Debye] | 9.51867 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67100665 | Eh |
| Final Single Point Energy | -2050.69860566 | |
| CPCM Dielectric | -0.04124314 | Eh |
| Nuclear Repulsion | 2825.61132202 | Eh |
| Dispersion correction | -0.027599009 | Eh |
Report data
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