GENERAL INFO
| Title: | Cypermethrin_theta_CONF72_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421309 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.722180 |
| Cl2 | C14 | 1.722081 |
| O3 | C15 | 1.420795 |
| O3 | C13 | 1.345793 |
| O4 | C13 | 1.204497 |
| O5 | C20 | 1.367777 |
| O5 | C23 | 1.374587 |
| N6 | C17 | 1.150250 |
| C7 | C9 | 1.518771 |
| C7 | C11 | 1.508325 |
| C7 | C8 | 1.505436 |
| C7 | C10 | 1.508975 |
| C8 | C9 | 1.508844 |
| C8 | H29 | 1.084072 |
| C8 | C12 | 1.468085 |
| C9 | H30 | 1.084500 |
| C9 | C13 | 1.472011 |
| C10 | H32 | 1.092019 |
| C10 | H31 | 1.088351 |
| C10 | H33 | 1.091515 |
| C11 | H35 | 1.091082 |
| C11 | H34 | 1.091392 |
| C11 | H36 | 1.089067 |
| C12 | H37 | 1.083625 |
| C12 | C14 | 1.326780 |
| C15 | H38 | 1.095080 |
| C15 | C17 | 1.463073 |
| C15 | C16 | 1.512914 |
| C16 | C18 | 1.389152 |
| C16 | C19 | 1.386505 |
| C18 | C20 | 1.385790 |
| C18 | H39 | 1.083407 |
| C19 | H40 | 1.082258 |
| C19 | C21 | 1.388191 |
| C20 | C22 | 1.390527 |
| C21 | C22 | 1.385447 |
| C21 | H41 | 1.081617 |
| C22 | H42 | 1.082330 |
| C23 | C24 | 1.389199 |
| C23 | C25 | 1.386706 |
| C24 | C26 | 1.387267 |
| C24 | H43 | 1.082813 |
| C25 | H44 | 1.082546 |
| C25 | C27 | 1.388167 |
| C26 | H45 | 1.082075 |
| C26 | C28 | 1.388997 |
| C27 | H46 | 1.082081 |
| C27 | C28 | 1.387881 |
| C28 | H47 | 1.081706 |
Solvation input
| CPCM Dielectric | -0.03736981Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67231171 | Eh |
| Nuclear Repulsion | 2712.07870348 | Eh |
| Electronic Energy | -4762.75101519 | Eh |
| One Electron Energy | -8199.55263491 | Eh |
| Two Electron Energy | 3436.80161972 | Eh |
| Potential Energy | -4095.12253094 | Eh |
| Kinetic Energy | 2044.45021923 | Eh |
| Virial Ratio | 2.00304341 | |
| Dispersion correction | -0.024696974 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.21702 | 1.93343 | 0.71641 |
| y | 42.03853 | -40.79926 | 1.23928 |
| z | 3.63400 | -2.77021 | 0.86379 |
| μ [Debye] | 4.24958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67231171 | Eh |
| Final Single Point Energy | -2050.69700868 | |
| CPCM Dielectric | -0.03736981 | Eh |
| Nuclear Repulsion | 2712.07870348 | Eh |
| Dispersion correction | -0.024696974 | Eh |
Report data
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