GENERAL INFO
| Title: | Cypermethrin_zeta_CONF25_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458266 |
| 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 | 1.719187 |
| Cl2 | C14 | 1.723049 |
| O3 | C13 | 1.346034 |
| O3 | C15 | 1.412762 |
| O4 | C13 | 1.205406 |
| O5 | C23 | 1.374552 |
| O5 | C20 | 1.365524 |
| N6 | C17 | 1.150975 |
| C7 | C10 | 1.508456 |
| C7 | C8 | 1.499486 |
| C7 | C11 | 1.509342 |
| C7 | C9 | 1.516871 |
| C8 | H29 | 1.084135 |
| C8 | C12 | 1.467925 |
| C8 | C9 | 1.519010 |
| C9 | C13 | 1.469269 |
| C9 | H30 | 1.083667 |
| C10 | H33 | 1.090724 |
| C10 | H32 | 1.090948 |
| C10 | H31 | 1.086945 |
| C11 | H35 | 1.091133 |
| C11 | H34 | 1.088940 |
| C11 | H36 | 1.090842 |
| C12 | C14 | 1.326720 |
| C12 | H37 | 1.083349 |
| C15 | C16 | 1.517569 |
| C15 | H38 | 1.093255 |
| C15 | C17 | 1.468734 |
| C16 | C19 | 1.389830 |
| C16 | C18 | 1.387816 |
| C18 | C20 | 1.389977 |
| C18 | H39 | 1.080218 |
| C19 | C21 | 1.385713 |
| C19 | H40 | 1.083027 |
| C20 | C22 | 1.387894 |
| C21 | C22 | 1.384910 |
| C21 | H41 | 1.081609 |
| C22 | H42 | 1.082325 |
| C23 | C25 | 1.387437 |
| C23 | C24 | 1.389507 |
| C24 | C26 | 1.388402 |
| C24 | H43 | 1.082528 |
| C25 | C27 | 1.387363 |
| C25 | H44 | 1.082644 |
| C26 | C28 | 1.388185 |
| C26 | H45 | 1.082264 |
| C27 | C28 | 1.387682 |
| C27 | H46 | 1.081914 |
| C28 | H47 | 1.081245 |
Solvation input
| CPCM Dielectric | -0.04139021Eh |
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 | -2050.66947876 | Eh |
| Nuclear Repulsion | 2901.83561029 | Eh |
| Electronic Energy | -4952.50508904 | Eh |
| One Electron Energy | -8579.38217247 | Eh |
| Two Electron Energy | 3626.87708343 | Eh |
| Potential Energy | -4095.11473287 | Eh |
| Kinetic Energy | 2044.44525412 | Eh |
| Virial Ratio | 2.00304446 | |
| Dispersion correction | -0.027889499 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.65593 | -15.15251 | -0.49658 |
| y | 9.51559 | -8.98276 | 0.53284 |
| z | 5.03982 | -2.14184 | 2.89798 |
| μ [Debye] | 7.59516 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66947876 | Eh |
| Final Single Point Energy | -2050.69736825 | |
| CPCM Dielectric | -0.04139021 | Eh |
| Nuclear Repulsion | 2901.83561029 | Eh |
| Dispersion correction | -0.027889499 | Eh |
Report data
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