GENERAL INFO
| Title: | Cypermethrin_beta_CONF73_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457323 |
| 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 | 1.720227 |
| Cl2 | C14 | 1.719057 |
| O3 | C15 | 1.423606 |
| O3 | C13 | 1.345269 |
| O4 | C13 | 1.204480 |
| O5 | C20 | 1.363801 |
| O5 | C23 | 1.369453 |
| N6 | C17 | 1.148425 |
| C7 | C10 | 1.508485 |
| C7 | C9 | 1.520800 |
| C7 | C11 | 1.509547 |
| C7 | C8 | 1.486540 |
| C8 | C12 | 1.478115 |
| C8 | H29 | 1.087154 |
| C8 | C9 | 1.521275 |
| C9 | H30 | 1.083944 |
| C9 | C13 | 1.469888 |
| C10 | H32 | 1.091618 |
| C10 | H31 | 1.091353 |
| C10 | H33 | 1.087300 |
| C11 | H36 | 1.091885 |
| C11 | H35 | 1.090582 |
| C11 | H34 | 1.091264 |
| C12 | C14 | 1.326248 |
| C12 | H37 | 1.084058 |
| C15 | C17 | 1.464108 |
| C15 | H38 | 1.094783 |
| C15 | C16 | 1.510498 |
| C16 | C19 | 1.390370 |
| C16 | C18 | 1.385306 |
| C18 | H39 | 1.083165 |
| C18 | C20 | 1.388887 |
| C19 | C21 | 1.385827 |
| C19 | H40 | 1.083052 |
| C20 | C22 | 1.386986 |
| C21 | C22 | 1.387432 |
| C21 | H41 | 1.081966 |
| C22 | H42 | 1.082751 |
| C23 | C25 | 1.390433 |
| C23 | C24 | 1.387829 |
| C24 | H43 | 1.083019 |
| C24 | C26 | 1.387377 |
| C25 | H44 | 1.083043 |
| C25 | C27 | 1.387445 |
| C26 | H45 | 1.082493 |
| C26 | C28 | 1.388191 |
| C27 | C28 | 1.388354 |
| C27 | H46 | 1.082481 |
| C28 | H47 | 1.082046 |
Solvation input
| CPCM Dielectric | -0.02982223Eh |
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 | -2050.68369877 | Eh |
| Nuclear Repulsion | 2856.58691178 | Eh |
| Electronic Energy | -4907.27061055 | Eh |
| One Electron Energy | -8488.91263419 | Eh |
| Two Electron Energy | 3581.64202364 | Eh |
| Potential Energy | -4095.16225285 | Eh |
| Kinetic Energy | 2044.47855408 | Eh |
| Virial Ratio | 2.00303507 | |
| Dispersion correction | -0.026509768 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.19649 | 1.12563 | -2.07086 |
| y | -1.21055 | 0.56275 | -0.64780 |
| z | 28.61001 | -27.74582 | 0.86419 |
| μ [Debye] | 5.93656 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68369877 | Eh |
| Final Single Point Energy | -2050.71020854 | |
| CPCM Dielectric | -0.02982223 | Eh |
| Nuclear Repulsion | 2856.58691178 | Eh |
| Dispersion correction | -0.026509768 | Eh |
Report data
This HTML file
