GENERAL INFO
| Title: | Cypermethrin_zeta_CONF85_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458204 |
| 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 | 1.721251 |
| Cl2 | C14 | 1.722398 |
| O3 | C13 | 1.343674 |
| O3 | C15 | 1.421761 |
| O4 | C13 | 1.203408 |
| O5 | C20 | 1.361575 |
| O5 | C23 | 1.369380 |
| N6 | C17 | 1.148647 |
| C7 | C9 | 1.517858 |
| C7 | C8 | 1.501017 |
| C7 | C10 | 1.508529 |
| C7 | C11 | 1.509191 |
| C8 | C9 | 1.515794 |
| C8 | H29 | 1.084134 |
| C8 | C12 | 1.467078 |
| C9 | H30 | 1.084048 |
| C9 | C13 | 1.471878 |
| C10 | H32 | 1.091455 |
| C10 | H31 | 1.091684 |
| C10 | H33 | 1.087476 |
| C11 | H34 | 1.089294 |
| C11 | H36 | 1.091301 |
| C11 | H35 | 1.091566 |
| C12 | C14 | 1.326757 |
| C12 | H37 | 1.083437 |
| C15 | C16 | 1.510632 |
| C15 | C17 | 1.464733 |
| C15 | H38 | 1.094920 |
| C16 | C19 | 1.386143 |
| C16 | C18 | 1.390430 |
| C18 | C20 | 1.387075 |
| C18 | H39 | 1.083784 |
| C19 | C21 | 1.388288 |
| C19 | H40 | 1.082327 |
| C20 | C22 | 1.390724 |
| C21 | H41 | 1.081910 |
| C21 | C22 | 1.384010 |
| C22 | H42 | 1.082727 |
| C23 | C25 | 1.389787 |
| C23 | C24 | 1.387457 |
| C24 | C26 | 1.387465 |
| C24 | H43 | 1.082794 |
| C25 | C27 | 1.387650 |
| C25 | H44 | 1.082907 |
| C26 | H45 | 1.082331 |
| C26 | C28 | 1.387661 |
| C27 | H46 | 1.082388 |
| C27 | C28 | 1.388450 |
| C28 | H47 | 1.081969 |
Solvation input
| CPCM Dielectric | -0.03082836Eh |
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 | -2050.68662372 | Eh |
| Nuclear Repulsion | 2723.98633429 | Eh |
| Electronic Energy | -4774.67295801 | Eh |
| One Electron Energy | -8223.34331297 | Eh |
| Two Electron Energy | 3448.67035496 | Eh |
| Potential Energy | -4095.16483737 | Eh |
| Kinetic Energy | 2044.47821365 | Eh |
| Virial Ratio | 2.00303667 | |
| Dispersion correction | -0.023716672 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.75327 | -4.30462 | -0.55136 |
| y | -34.11298 | 33.66639 | -0.44659 |
| z | 17.33766 | -16.04398 | 1.29368 |
| μ [Debye] | 3.75037 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68662372 | Eh |
| Final Single Point Energy | -2050.71034039 | |
| CPCM Dielectric | -0.03082836 | Eh |
| Nuclear Repulsion | 2723.98633429 | Eh |
| Dispersion correction | -0.023716672 | Eh |
Report data
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