GENERAL INFO
| Title: | Cypermethrin_zeta_CONF111_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458046 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721120 |
| Cl2 | C14 | 1.722802 |
| O3 | C13 | 1.345533 |
| O3 | C15 | 1.423198 |
| O4 | C13 | 1.203177 |
| O5 | C20 | 1.361509 |
| O5 | C23 | 1.370254 |
| N6 | C17 | 1.148558 |
| C7 | C8 | 1.499181 |
| C7 | C11 | 1.509867 |
| C7 | C9 | 1.516183 |
| C7 | C10 | 1.508662 |
| C8 | C12 | 1.467545 |
| C8 | H29 | 1.084073 |
| C8 | C9 | 1.520564 |
| C9 | H30 | 1.084002 |
| C9 | C13 | 1.472040 |
| C10 | H33 | 1.087151 |
| C10 | H31 | 1.091600 |
| C10 | H32 | 1.091481 |
| C11 | H34 | 1.089336 |
| C11 | H35 | 1.091614 |
| C11 | H36 | 1.091299 |
| C12 | C14 | 1.327091 |
| C12 | H37 | 1.083444 |
| C15 | H38 | 1.093644 |
| C15 | C17 | 1.465093 |
| C15 | C16 | 1.507404 |
| C16 | C19 | 1.386529 |
| C16 | C18 | 1.391291 |
| C18 | H39 | 1.084038 |
| C18 | C20 | 1.386577 |
| C19 | H40 | 1.082430 |
| C19 | C21 | 1.388627 |
| C20 | C22 | 1.391133 |
| C21 | H41 | 1.081927 |
| C21 | C22 | 1.383742 |
| C22 | H42 | 1.082793 |
| C23 | C25 | 1.389976 |
| C23 | C24 | 1.387210 |
| C24 | H43 | 1.082918 |
| C24 | C26 | 1.387759 |
| C25 | H44 | 1.083050 |
| C25 | C27 | 1.387474 |
| C26 | C28 | 1.387847 |
| C26 | H45 | 1.082429 |
| C27 | C28 | 1.388774 |
| C27 | H46 | 1.082478 |
| C28 | H47 | 1.082025 |
Solvation input
| CPCM Dielectric | -0.03003374Eh |
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 | -2050.68637398 | Eh |
| Nuclear Repulsion | 2674.30754913 | Eh |
| Electronic Energy | -4724.99392311 | Eh |
| One Electron Energy | -8124.00902018 | Eh |
| Two Electron Energy | 3399.01509706 | Eh |
| Potential Energy | -4095.15411217 | Eh |
| Kinetic Energy | 2044.46773819 | Eh |
| Virial Ratio | 2.00304169 | |
| Dispersion correction | -0.022628966 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.38635 | -14.13116 | 0.25519 |
| y | -23.36738 | 23.25722 | -0.11015 |
| z | 24.90623 | -22.72509 | 2.18114 |
| μ [Debye] | 5.58884 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68637398 | Eh |
| Final Single Point Energy | -2050.70900294 | |
| CPCM Dielectric | -0.03003374 | Eh |
| Nuclear Repulsion | 2674.30754913 | Eh |
| Dispersion correction | -0.022628966 | Eh |
Report data
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