GENERAL INFO
| Title: | Cypermethrin_theta_CONF372_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421431 |
| 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 | 1.718961 |
| Cl2 | C14 | 1.720291 |
| O3 | C13 | 1.344201 |
| O3 | C15 | 1.417317 |
| O4 | C13 | 1.204578 |
| O5 | C23 | 1.371151 |
| O5 | C20 | 1.362276 |
| N6 | C17 | 1.149031 |
| C7 | C9 | 1.523589 |
| C7 | C11 | 1.509695 |
| C7 | C8 | 1.488565 |
| C7 | C10 | 1.507873 |
| C8 | C9 | 1.513431 |
| C8 | C12 | 1.479845 |
| C8 | H29 | 1.087650 |
| C9 | H30 | 1.083909 |
| C9 | C13 | 1.469973 |
| C10 | H32 | 1.091455 |
| C10 | H31 | 1.091567 |
| C10 | H33 | 1.087665 |
| C11 | H34 | 1.090591 |
| C11 | H35 | 1.091804 |
| C11 | H36 | 1.091243 |
| C12 | H37 | 1.084211 |
| C12 | C14 | 1.325108 |
| C15 | H38 | 1.094753 |
| C15 | C17 | 1.469484 |
| C15 | C16 | 1.508455 |
| C16 | C18 | 1.389648 |
| C16 | C19 | 1.386770 |
| C18 | C20 | 1.386026 |
| C18 | H39 | 1.083996 |
| C19 | H40 | 1.082471 |
| C19 | C21 | 1.388116 |
| C20 | C22 | 1.391734 |
| C21 | C22 | 1.384835 |
| C21 | H41 | 1.081930 |
| C22 | H42 | 1.082406 |
| C23 | C25 | 1.386440 |
| C23 | C24 | 1.389353 |
| C24 | C26 | 1.386830 |
| C24 | H43 | 1.083214 |
| C25 | C27 | 1.388156 |
| C25 | H44 | 1.082880 |
| C26 | C28 | 1.388977 |
| C26 | H45 | 1.082388 |
| C27 | C28 | 1.387617 |
| C27 | H46 | 1.082380 |
| C28 | H47 | 1.081996 |
Solvation input
| CPCM Dielectric | -0.03253446Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68492115 | Eh |
| Nuclear Repulsion | 2708.60417347 | Eh |
| Electronic Energy | -4759.28909462 | Eh |
| One Electron Energy | -8193.33459191 | Eh |
| Two Electron Energy | 3434.04549729 | Eh |
| Potential Energy | -4095.16573737 | Eh |
| Kinetic Energy | 2044.48081622 | Eh |
| Virial Ratio | 2.00303456 | |
| Dispersion correction | -0.023469216 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.03967 | 17.74096 | -0.29871 |
| y | 7.27415 | -7.23135 | 0.04280 |
| z | 24.45292 | -21.30492 | 3.14800 |
| μ [Debye] | 8.03826 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68492115 | Eh |
| Final Single Point Energy | -2050.70839037 | |
| CPCM Dielectric | -0.03253446 | Eh |
| Nuclear Repulsion | 2708.60417347 | Eh |
| Dispersion correction | -0.023469216 | Eh |
Report data
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