GENERAL INFO
| Title: | Cypermethrin_theta_CONF128_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457810 |
| 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 | 1.721814 |
| Cl2 | C14 | 1.722789 |
| O3 | C15 | 1.426702 |
| O3 | C13 | 1.344745 |
| O4 | C13 | 1.205696 |
| O5 | C23 | 1.376861 |
| O5 | C20 | 1.365645 |
| N6 | C17 | 1.150046 |
| C7 | C8 | 1.499522 |
| C7 | C11 | 1.508892 |
| C7 | C9 | 1.517174 |
| C7 | C10 | 1.508892 |
| C8 | H29 | 1.083739 |
| C8 | C9 | 1.516707 |
| C8 | C12 | 1.466945 |
| C9 | C13 | 1.470325 |
| C9 | H30 | 1.083876 |
| C10 | H31 | 1.087484 |
| C10 | H33 | 1.091634 |
| C10 | H32 | 1.091366 |
| C11 | H35 | 1.091001 |
| C11 | H36 | 1.088959 |
| C11 | H34 | 1.091343 |
| C12 | C14 | 1.326712 |
| C12 | H37 | 1.083504 |
| C15 | C16 | 1.508819 |
| C15 | H38 | 1.094170 |
| C15 | C17 | 1.463554 |
| C16 | C19 | 1.389911 |
| C16 | C18 | 1.388444 |
| C18 | C20 | 1.390106 |
| C18 | H39 | 1.082679 |
| C19 | C21 | 1.385811 |
| C19 | H40 | 1.082969 |
| C20 | C22 | 1.388551 |
| C21 | C22 | 1.385952 |
| C21 | H41 | 1.081650 |
| C22 | H42 | 1.082493 |
| C23 | C25 | 1.388476 |
| C23 | C24 | 1.385294 |
| C24 | C26 | 1.388681 |
| C24 | H43 | 1.082379 |
| C25 | H44 | 1.082835 |
| C25 | C27 | 1.387129 |
| C26 | H45 | 1.081994 |
| C26 | C28 | 1.387355 |
| C27 | H46 | 1.081855 |
| C27 | C28 | 1.389215 |
| C28 | H47 | 1.081751 |
Solvation input
| CPCM Dielectric | -0.03567150Eh |
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 | -2050.67319819 | Eh |
| Nuclear Repulsion | 2700.79440407 | Eh |
| Electronic Energy | -4751.46760226 | Eh |
| One Electron Energy | -8177.07707119 | Eh |
| Two Electron Energy | 3425.60946893 | Eh |
| Potential Energy | -4095.12851491 | Eh |
| Kinetic Energy | 2044.45531672 | Eh |
| Virial Ratio | 2.00304134 | |
| Dispersion correction | -0.023180113 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.61051 | 14.81889 | 0.20837 |
| y | 29.02351 | -28.41656 | 0.60695 |
| z | -13.26817 | 11.71298 | -1.55519 |
| μ [Debye] | 4.27628 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67319819 | Eh |
| Final Single Point Energy | -2050.69637831 | |
| CPCM Dielectric | -0.0356715 | Eh |
| Nuclear Repulsion | 2700.79440407 | Eh |
| Dispersion correction | -0.023180113 | Eh |
Report data
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