GENERAL INFO
| Title: | Cypermethrin_theta_CONF354_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421436 |
| 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 | 1.718403 |
| Cl2 | C14 | 1.719487 |
| O3 | C15 | 1.418114 |
| O3 | C13 | 1.344073 |
| O4 | C13 | 1.204785 |
| O5 | C20 | 1.361452 |
| O5 | C23 | 1.369004 |
| N6 | C17 | 1.149132 |
| C7 | C11 | 1.508457 |
| C7 | C10 | 1.507550 |
| C7 | C8 | 1.489394 |
| C7 | C9 | 1.524279 |
| C8 | C12 | 1.478842 |
| C8 | C9 | 1.509656 |
| C8 | H29 | 1.087666 |
| C9 | H30 | 1.084409 |
| C9 | C13 | 1.470686 |
| C10 | H33 | 1.091555 |
| C10 | H32 | 1.091522 |
| C10 | H31 | 1.088441 |
| C11 | H36 | 1.091401 |
| C11 | H34 | 1.090804 |
| C11 | H35 | 1.091739 |
| C12 | H37 | 1.084151 |
| C12 | C14 | 1.325105 |
| C15 | C16 | 1.507876 |
| C15 | C17 | 1.469679 |
| C15 | H38 | 1.094239 |
| C16 | C18 | 1.385572 |
| C16 | C19 | 1.390552 |
| C18 | C20 | 1.388869 |
| C18 | H39 | 1.083678 |
| C19 | C21 | 1.385635 |
| C19 | H40 | 1.082409 |
| C20 | C22 | 1.388373 |
| C21 | H41 | 1.082034 |
| C21 | C22 | 1.388209 |
| C22 | H42 | 1.082412 |
| C23 | C24 | 1.387336 |
| C23 | C25 | 1.389570 |
| C24 | C26 | 1.387540 |
| C24 | H43 | 1.083074 |
| C25 | C27 | 1.387444 |
| C25 | H44 | 1.083061 |
| C26 | C28 | 1.387999 |
| C26 | H45 | 1.082454 |
| C27 | C28 | 1.388741 |
| C27 | H46 | 1.082564 |
| C28 | H47 | 1.081996 |
Solvation input
| CPCM Dielectric | -0.03219701Eh |
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 | -2050.68523421 | Eh |
| Nuclear Repulsion | 2653.98475075 | Eh |
| Electronic Energy | -4704.66998496 | Eh |
| One Electron Energy | -8083.75837239 | Eh |
| Two Electron Energy | 3379.08838743 | Eh |
| Potential Energy | -4095.16594157 | Eh |
| Kinetic Energy | 2044.48070736 | Eh |
| Virial Ratio | 2.00303477 | |
| Dispersion correction | -0.023122512 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.17190 | -4.64360 | 2.52830 |
| y | 23.58615 | -22.78906 | 0.79709 |
| z | 30.22561 | -28.45887 | 1.76675 |
| μ [Debye] | 8.09756 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68523421 | Eh |
| Final Single Point Energy | -2050.70835672 | |
| CPCM Dielectric | -0.03219701 | Eh |
| Nuclear Repulsion | 2653.98475075 | Eh |
| Dispersion correction | -0.023122512 | Eh |
Report data
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