GENERAL INFO
| Title: | Cypermethrin_theta_CONF144_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457674 |
| 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 | 1.721241 |
| Cl2 | C14 | 1.723180 |
| O3 | C13 | 1.343698 |
| O3 | C15 | 1.427149 |
| O4 | C13 | 1.204103 |
| O5 | C20 | 1.359355 |
| O5 | C23 | 1.372780 |
| N6 | C17 | 1.148505 |
| C7 | C10 | 1.509280 |
| C7 | C8 | 1.498875 |
| C7 | C11 | 1.510164 |
| C7 | C9 | 1.516725 |
| C8 | H29 | 1.084022 |
| C8 | C12 | 1.466955 |
| C8 | C9 | 1.521090 |
| C9 | H30 | 1.083845 |
| C9 | C13 | 1.471892 |
| C10 | H33 | 1.091743 |
| C10 | H32 | 1.091778 |
| C10 | H31 | 1.087142 |
| C11 | H35 | 1.089440 |
| C11 | H36 | 1.091694 |
| C11 | H34 | 1.091340 |
| C12 | C14 | 1.327233 |
| C12 | H37 | 1.083388 |
| C15 | C16 | 1.507947 |
| C15 | H38 | 1.094141 |
| C15 | C17 | 1.463881 |
| C16 | C19 | 1.386988 |
| C16 | C18 | 1.392376 |
| C18 | H39 | 1.083695 |
| C18 | C20 | 1.387700 |
| C19 | C21 | 1.388570 |
| C19 | H40 | 1.081881 |
| C20 | C22 | 1.392392 |
| C21 | C22 | 1.382604 |
| C21 | H41 | 1.082009 |
| C22 | H42 | 1.082859 |
| C23 | C25 | 1.385857 |
| C23 | C24 | 1.388486 |
| C24 | C26 | 1.387127 |
| C24 | H43 | 1.083210 |
| C25 | H44 | 1.082869 |
| C25 | C27 | 1.388631 |
| C26 | C28 | 1.389288 |
| C26 | H45 | 1.082327 |
| C27 | C28 | 1.387451 |
| C27 | H46 | 1.082353 |
| C28 | H47 | 1.082124 |
Solvation input
| CPCM Dielectric | -0.03000861Eh |
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 | -2050.68651167 | Eh |
| Nuclear Repulsion | 2703.48403920 | Eh |
| Electronic Energy | -4754.17055087 | Eh |
| One Electron Energy | -8182.27800357 | Eh |
| Two Electron Energy | 3428.10745270 | Eh |
| Potential Energy | -4095.14818321 | Eh |
| Kinetic Energy | 2044.46167154 | Eh |
| Virial Ratio | 2.00304473 | |
| Dispersion correction | -0.023055872 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.65017 | 7.27154 | 0.62136 |
| y | 25.99555 | -25.79088 | 0.20467 |
| z | 26.39221 | -24.22165 | 2.17056 |
| μ [Debye] | 5.76228 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68651167 | Eh |
| Final Single Point Energy | -2050.70956754 | |
| CPCM Dielectric | -0.03000861 | Eh |
| Nuclear Repulsion | 2703.4840392 | Eh |
| Dispersion correction | -0.023055872 | Eh |
Report data
This HTML file
