GENERAL INFO
| Title: | Cypermethrin_theta_CONF334_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421441 |
| 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 | 1.719616 |
| Cl2 | C14 | 1.719898 |
| O3 | C15 | 1.418339 |
| O3 | C13 | 1.345263 |
| O4 | C13 | 1.203703 |
| O5 | C20 | 1.362070 |
| O5 | C23 | 1.370484 |
| N6 | C17 | 1.148405 |
| C7 | C9 | 1.525428 |
| C7 | C11 | 1.508624 |
| C7 | C8 | 1.490023 |
| C7 | C10 | 1.508563 |
| C8 | C9 | 1.508151 |
| C8 | H29 | 1.087622 |
| C8 | C12 | 1.479287 |
| C9 | H30 | 1.084160 |
| C9 | C13 | 1.469802 |
| C10 | H33 | 1.087952 |
| C10 | H31 | 1.091649 |
| C10 | H32 | 1.091506 |
| C11 | H36 | 1.091277 |
| C11 | H35 | 1.091859 |
| C11 | H34 | 1.090519 |
| C12 | C14 | 1.324861 |
| C12 | H37 | 1.084209 |
| C15 | C16 | 1.513202 |
| C15 | H38 | 1.095283 |
| C15 | C17 | 1.464174 |
| C16 | C19 | 1.389693 |
| C16 | C18 | 1.385751 |
| C18 | H39 | 1.083767 |
| C18 | C20 | 1.388682 |
| C19 | C21 | 1.386146 |
| C19 | H40 | 1.082405 |
| C20 | C22 | 1.389412 |
| C21 | H41 | 1.082048 |
| C21 | C22 | 1.386911 |
| C22 | H42 | 1.082356 |
| C23 | C24 | 1.389646 |
| C23 | C25 | 1.386674 |
| C24 | C26 | 1.387010 |
| C24 | H43 | 1.083096 |
| C25 | C27 | 1.388122 |
| C25 | H44 | 1.082916 |
| C26 | H45 | 1.082454 |
| C26 | C28 | 1.388944 |
| C27 | H46 | 1.082400 |
| C27 | C28 | 1.387630 |
| C28 | H47 | 1.082051 |
Solvation input
| CPCM Dielectric | -0.03118676Eh |
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 | -2050.68434966 | Eh |
| Nuclear Repulsion | 2694.64778307 | Eh |
| Electronic Energy | -4745.33213272 | Eh |
| One Electron Energy | -8164.94795926 | Eh |
| Two Electron Energy | 3419.61582653 | Eh |
| Potential Energy | -4095.16999827 | Eh |
| Kinetic Energy | 2044.48564862 | Eh |
| Virial Ratio | 2.00303191 | |
| Dispersion correction | -0.024416463 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.66424 | -14.27219 | 2.39205 |
| y | 39.55029 | -38.72049 | 0.82980 |
| z | -8.79156 | 8.00563 | -0.78593 |
| μ [Debye] | 6.73848 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68434966 | Eh |
| Final Single Point Energy | -2050.70876612 | |
| CPCM Dielectric | -0.03118676 | Eh |
| Nuclear Repulsion | 2694.64778307 | Eh |
| Dispersion correction | -0.024416463 | Eh |
Report data
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