GENERAL INFO
| Title: | Cypermethrin_zeta_CONF299_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458129 |
| 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 | 1.719864 |
| Cl2 | C14 | 1.719880 |
| O3 | C13 | 1.344283 |
| O3 | C15 | 1.423762 |
| O4 | C13 | 1.204529 |
| O5 | C23 | 1.370452 |
| O5 | C20 | 1.362640 |
| N6 | C17 | 1.148309 |
| C7 | C10 | 1.508071 |
| C7 | C8 | 1.488711 |
| C7 | C11 | 1.509458 |
| C7 | C9 | 1.523583 |
| C8 | C12 | 1.479422 |
| C8 | H29 | 1.087528 |
| C8 | C9 | 1.513834 |
| C9 | H30 | 1.083827 |
| C9 | C13 | 1.470326 |
| C10 | H33 | 1.087340 |
| C10 | H31 | 1.091590 |
| C10 | H32 | 1.091607 |
| C11 | H34 | 1.090545 |
| C11 | H35 | 1.091923 |
| C11 | H36 | 1.091222 |
| C12 | C14 | 1.325205 |
| C12 | H37 | 1.084255 |
| C15 | C16 | 1.508724 |
| C15 | C17 | 1.464222 |
| C15 | H38 | 1.094417 |
| C16 | C19 | 1.386988 |
| C16 | C18 | 1.390695 |
| C18 | H39 | 1.084311 |
| C18 | C20 | 1.386638 |
| C19 | H40 | 1.082275 |
| C19 | C21 | 1.388309 |
| C20 | C22 | 1.390388 |
| C21 | H41 | 1.081946 |
| C21 | C22 | 1.384372 |
| C22 | H42 | 1.082752 |
| C23 | C24 | 1.390040 |
| C23 | C25 | 1.387338 |
| C24 | H43 | 1.082967 |
| C24 | C26 | 1.387347 |
| C25 | C27 | 1.387864 |
| C25 | H44 | 1.082875 |
| C26 | C28 | 1.388745 |
| C26 | H45 | 1.082479 |
| C27 | H46 | 1.082435 |
| C27 | C28 | 1.387801 |
| C28 | H47 | 1.082007 |
Solvation input
| CPCM Dielectric | -0.02922823Eh |
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 | -2050.68435370 | Eh |
| Nuclear Repulsion | 2751.65963632 | Eh |
| Electronic Energy | -4802.34399002 | Eh |
| One Electron Energy | -8279.19646586 | Eh |
| Two Electron Energy | 3476.85247584 | Eh |
| Potential Energy | -4095.16269934 | Eh |
| Kinetic Energy | 2044.47834564 | Eh |
| Virial Ratio | 2.00303550 | |
| Dispersion correction | -0.024293821 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.26225 | -8.39585 | -0.13360 |
| y | -18.91652 | 19.50530 | 0.58878 |
| z | 28.53432 | -26.47619 | 2.05813 |
| μ [Debye] | 5.45179 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6843537 | Eh |
| Final Single Point Energy | -2050.70864752 | |
| CPCM Dielectric | -0.02922823 | Eh |
| Nuclear Repulsion | 2751.65963632 | Eh |
| Dispersion correction | -0.024293821 | Eh |
Report data
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