GENERAL INFO
| Title: | Cypermethrin_theta_CONF142_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457672 |
| 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 | 1.720642 |
| Cl2 | C14 | 1.723230 |
| O3 | C13 | 1.344025 |
| O3 | C15 | 1.420219 |
| O4 | C13 | 1.203209 |
| O5 | C23 | 1.370028 |
| O5 | C20 | 1.360985 |
| N6 | C17 | 1.148509 |
| C7 | C10 | 1.508855 |
| C7 | C11 | 1.509196 |
| C7 | C9 | 1.517280 |
| C7 | C8 | 1.501386 |
| C8 | C12 | 1.468090 |
| C8 | H29 | 1.084168 |
| C8 | C9 | 1.517369 |
| C9 | C13 | 1.472379 |
| C9 | H30 | 1.084195 |
| C10 | H33 | 1.087186 |
| C10 | H32 | 1.091097 |
| C10 | H31 | 1.091509 |
| C11 | H35 | 1.091408 |
| C11 | H34 | 1.089236 |
| C11 | H36 | 1.091269 |
| C12 | C14 | 1.326688 |
| C12 | H37 | 1.083517 |
| C15 | C16 | 1.510988 |
| C15 | H38 | 1.094882 |
| C15 | C17 | 1.464766 |
| C16 | C18 | 1.384919 |
| C16 | C19 | 1.390472 |
| C18 | C20 | 1.389864 |
| C18 | H39 | 1.083710 |
| C19 | H40 | 1.082657 |
| C19 | C21 | 1.385299 |
| C20 | C22 | 1.388708 |
| C21 | H41 | 1.081994 |
| C21 | C22 | 1.387961 |
| C22 | H42 | 1.082391 |
| C23 | C25 | 1.387022 |
| C23 | C24 | 1.389381 |
| C24 | H43 | 1.083028 |
| C24 | C26 | 1.387317 |
| C25 | C27 | 1.387905 |
| C25 | H44 | 1.082954 |
| C26 | H45 | 1.082338 |
| C26 | C28 | 1.388908 |
| C27 | H46 | 1.082454 |
| C27 | C28 | 1.387720 |
| C28 | H47 | 1.082037 |
Solvation input
| CPCM Dielectric | -0.03165920Eh |
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 | -2050.68689488 | Eh |
| Nuclear Repulsion | 2653.70883149 | Eh |
| Electronic Energy | -4704.39572637 | Eh |
| One Electron Energy | -8082.67927092 | Eh |
| Two Electron Energy | 3378.28354455 | Eh |
| Potential Energy | -4095.15655673 | Eh |
| Kinetic Energy | 2044.46966186 | Eh |
| Virial Ratio | 2.00304100 | |
| Dispersion correction | -0.022911885 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.75033 | 3.16821 | 1.41788 |
| y | 40.26643 | -38.89170 | 1.37473 |
| z | -13.79868 | 12.21159 | -1.58709 |
| μ [Debye] | 6.43990 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68689488 | Eh |
| Final Single Point Energy | -2050.70980676 | |
| CPCM Dielectric | -0.0316592 | Eh |
| Nuclear Repulsion | 2653.70883149 | Eh |
| Dispersion correction | -0.022911885 | Eh |
Report data
This HTML file
