GENERAL INFO
| Title: | Cypermethrin_theta_CONF224_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421352 |
| 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 | 1.719769 |
| Cl2 | C14 | 1.720721 |
| O3 | C13 | 1.339941 |
| O3 | C15 | 1.410361 |
| O4 | C13 | 1.205564 |
| O5 | C23 | 1.378195 |
| O5 | C20 | 1.368046 |
| N6 | C17 | 1.150539 |
| C7 | C11 | 1.507459 |
| C7 | C8 | 1.494123 |
| C7 | C10 | 1.508390 |
| C7 | C9 | 1.522426 |
| C8 | C12 | 1.478427 |
| C8 | H29 | 1.087018 |
| C8 | C9 | 1.504414 |
| C9 | C13 | 1.474292 |
| C9 | H30 | 1.084653 |
| C10 | H32 | 1.089380 |
| C10 | H33 | 1.091175 |
| C10 | H31 | 1.091101 |
| C11 | H34 | 1.090348 |
| C11 | H35 | 1.091522 |
| C11 | H36 | 1.091006 |
| C12 | C14 | 1.324624 |
| C12 | H37 | 1.084077 |
| C15 | C16 | 1.513675 |
| C15 | H38 | 1.094497 |
| C15 | C17 | 1.468331 |
| C16 | C19 | 1.388825 |
| C16 | C18 | 1.387742 |
| C18 | H39 | 1.081796 |
| C18 | C20 | 1.389142 |
| C19 | C21 | 1.386378 |
| C19 | H40 | 1.082818 |
| C20 | C22 | 1.387555 |
| C21 | C22 | 1.386283 |
| C21 | H41 | 1.081593 |
| C22 | H42 | 1.082327 |
| C23 | C25 | 1.385866 |
| C23 | C24 | 1.389006 |
| C24 | C26 | 1.387026 |
| C24 | H43 | 1.082936 |
| C25 | C27 | 1.388980 |
| C25 | H44 | 1.082501 |
| C26 | H45 | 1.081611 |
| C26 | C28 | 1.388976 |
| C27 | H46 | 1.081988 |
| C27 | C28 | 1.387846 |
| C28 | H47 | 1.081866 |
Solvation input
| CPCM Dielectric | -0.03652308Eh |
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 | -2050.66779949 | Eh |
| Nuclear Repulsion | 2958.39737407 | Eh |
| Electronic Energy | -5009.06517356 | Eh |
| One Electron Energy | -8691.72118989 | Eh |
| Two Electron Energy | 3682.65601634 | Eh |
| Potential Energy | -4095.13387951 | Eh |
| Kinetic Energy | 2044.46608002 | Eh |
| Virial Ratio | 2.00303342 | |
| Dispersion correction | -0.030076614 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.34970 | 5.99551 | 1.64581 |
| y | -6.41912 | 7.05426 | 0.63514 |
| z | -17.69787 | 17.78694 | 0.08907 |
| μ [Debye] | 4.48973 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66779949 | Eh |
| Final Single Point Energy | -2050.6978761 | |
| CPCM Dielectric | -0.03652308 | Eh |
| Nuclear Repulsion | 2958.39737407 | Eh |
| Dispersion correction | -0.030076614 | Eh |
Report data
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