GENERAL INFO
| Title: | Cypermethrin_theta_CONF91_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457884 |
| 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 | 1.721366 |
| Cl2 | C14 | 1.722868 |
| O3 | C15 | 1.421266 |
| O3 | C13 | 1.345103 |
| O4 | C13 | 1.204971 |
| O5 | C20 | 1.367859 |
| O5 | C23 | 1.374525 |
| N6 | C17 | 1.150043 |
| C7 | C10 | 1.508341 |
| C7 | C11 | 1.508805 |
| C7 | C8 | 1.502639 |
| C7 | C9 | 1.518471 |
| C8 | C12 | 1.468097 |
| C8 | H29 | 1.084169 |
| C8 | C9 | 1.512849 |
| C9 | H30 | 1.084086 |
| C9 | C13 | 1.470642 |
| C10 | H33 | 1.091713 |
| C10 | H32 | 1.087716 |
| C10 | H31 | 1.091014 |
| C11 | H35 | 1.090975 |
| C11 | H34 | 1.091372 |
| C11 | H36 | 1.088763 |
| C12 | C14 | 1.326531 |
| C12 | H37 | 1.083532 |
| C15 | H38 | 1.094951 |
| C15 | C17 | 1.463637 |
| C15 | C16 | 1.511641 |
| C16 | C18 | 1.389622 |
| C16 | C19 | 1.386315 |
| C18 | C20 | 1.385904 |
| C18 | H39 | 1.083530 |
| C19 | H40 | 1.082321 |
| C19 | C21 | 1.388327 |
| C20 | C22 | 1.390965 |
| C21 | C22 | 1.385340 |
| C21 | H41 | 1.081549 |
| C22 | H42 | 1.082342 |
| C23 | C24 | 1.389187 |
| C23 | C25 | 1.386789 |
| C24 | C26 | 1.387467 |
| C24 | H43 | 1.082838 |
| C25 | H44 | 1.082567 |
| C25 | C27 | 1.388035 |
| C26 | C28 | 1.389015 |
| C26 | H45 | 1.082058 |
| C27 | C28 | 1.387845 |
| C27 | H46 | 1.082067 |
| C28 | H47 | 1.081685 |
Solvation input
| CPCM Dielectric | -0.03720744Eh |
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 | -2050.67295751 | Eh |
| Nuclear Repulsion | 2689.56211519 | Eh |
| Electronic Energy | -4740.23507271 | Eh |
| One Electron Energy | -8154.55923184 | Eh |
| Two Electron Energy | 3414.32415913 | Eh |
| Potential Energy | -4095.12526811 | Eh |
| Kinetic Energy | 2044.45231060 | Eh |
| Virial Ratio | 2.00304270 | |
| Dispersion correction | -0.023819700 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.98334 | -0.20538 | 0.77796 |
| y | 42.59165 | -41.36121 | 1.23044 |
| z | 8.45890 | -7.32817 | 1.13073 |
| μ [Debye] | 4.68530 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67295751 | Eh |
| Final Single Point Energy | -2050.69677721 | |
| CPCM Dielectric | -0.03720744 | Eh |
| Nuclear Repulsion | 2689.56211519 | Eh |
| Dispersion correction | -0.023819700 | Eh |
Report data
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