GENERAL INFO
| Title: | Cypermethrin_zeta_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458058 |
| 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 | 1.720469 |
| Cl2 | C14 | 1.723513 |
| O3 | C13 | 1.340510 |
| O3 | C15 | 1.418324 |
| O4 | C13 | 1.203786 |
| O5 | C20 | 1.359268 |
| O5 | C23 | 1.374853 |
| N6 | C17 | 1.148444 |
| C7 | C8 | 1.504346 |
| C7 | C11 | 1.508954 |
| C7 | C9 | 1.515802 |
| C7 | C10 | 1.508423 |
| C8 | H29 | 1.083684 |
| C8 | C12 | 1.470169 |
| C8 | C9 | 1.513053 |
| C9 | H30 | 1.084714 |
| C9 | C13 | 1.474769 |
| C10 | H32 | 1.087977 |
| C10 | H33 | 1.091809 |
| C10 | H31 | 1.091505 |
| C11 | H36 | 1.091627 |
| C11 | H35 | 1.089458 |
| C11 | H34 | 1.091529 |
| C12 | H37 | 1.083797 |
| C12 | C14 | 1.326879 |
| C15 | H38 | 1.095097 |
| C15 | C17 | 1.465064 |
| C15 | C16 | 1.512972 |
| C16 | C18 | 1.390438 |
| C16 | C19 | 1.384718 |
| C18 | C20 | 1.387573 |
| C18 | H39 | 1.082722 |
| C19 | H40 | 1.082588 |
| C19 | C21 | 1.389354 |
| C20 | C22 | 1.392261 |
| C21 | H41 | 1.081984 |
| C21 | C22 | 1.383238 |
| C22 | H42 | 1.082790 |
| C23 | C24 | 1.385752 |
| C23 | C25 | 1.387554 |
| C24 | C26 | 1.388695 |
| C24 | H43 | 1.082911 |
| C25 | C27 | 1.387272 |
| C25 | H44 | 1.083518 |
| C26 | H45 | 1.082203 |
| C26 | C28 | 1.387745 |
| C27 | H46 | 1.082413 |
| C27 | C28 | 1.389410 |
| C28 | H47 | 1.081859 |
Solvation input
| CPCM Dielectric | -0.03189507Eh |
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 | -2050.68370959 | Eh |
| Nuclear Repulsion | 2921.13552963 | Eh |
| Electronic Energy | -4971.81923922 | Eh |
| One Electron Energy | -8617.66384869 | Eh |
| Two Electron Energy | 3645.84460947 | Eh |
| Potential Energy | -4095.16094604 | Eh |
| Kinetic Energy | 2044.47723645 | Eh |
| Virial Ratio | 2.00303573 | |
| Dispersion correction | -0.028317441 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.86339 | -15.19616 | -0.33277 |
| y | 9.66980 | -8.71309 | 0.95672 |
| z | 4.80100 | -3.71900 | 1.08201 |
| μ [Debye] | 3.76734 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68370959 | Eh |
| Final Single Point Energy | -2050.71202703 | |
| CPCM Dielectric | -0.03189507 | Eh |
| Nuclear Repulsion | 2921.13552963 | Eh |
| Dispersion correction | -0.028317441 | Eh |
Report data
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