GENERAL INFO
| Title: | Tetramethrin_RR_CONF241_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414916 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.427316 |
| O1 | C12 | 1.330278 |
| O2 | C12 | 1.207999 |
| O3 | C23 | 1.203262 |
| O4 | C24 | 1.203477 |
| N5 | C14 | 1.419197 |
| N5 | C24 | 1.390879 |
| N5 | C23 | 1.391668 |
| C6 | C7 | 1.504989 |
| C6 | C8 | 1.517638 |
| C6 | C10 | 1.508269 |
| C6 | C9 | 1.508356 |
| C7 | C8 | 1.506973 |
| C7 | H25 | 1.084711 |
| C7 | C11 | 1.481093 |
| C8 | H26 | 1.085617 |
| C8 | C12 | 1.478609 |
| C9 | H27 | 1.092227 |
| C9 | H28 | 1.089330 |
| C9 | H29 | 1.092061 |
| C10 | H30 | 1.091918 |
| C10 | H32 | 1.089685 |
| C10 | H31 | 1.092280 |
| C11 | H33 | 1.086548 |
| C11 | C13 | 1.336575 |
| C13 | C16 | 1.498363 |
| C13 | C15 | 1.498907 |
| C14 | H34 | 1.088732 |
| C14 | H35 | 1.089682 |
| C15 | H37 | 1.093325 |
| C15 | H36 | 1.090040 |
| C15 | H38 | 1.093475 |
| C16 | H40 | 1.088439 |
| C16 | H39 | 1.093222 |
| C16 | H41 | 1.093333 |
| C17 | C23 | 1.482231 |
| C17 | C18 | 1.333922 |
| C17 | C19 | 1.482383 |
| C18 | C24 | 1.483956 |
| C18 | C20 | 1.483180 |
| C19 | C21 | 1.529528 |
| C19 | H43 | 1.092695 |
| C19 | H42 | 1.094881 |
| C20 | C22 | 1.529706 |
| C20 | H45 | 1.092619 |
| C20 | H44 | 1.095004 |
| C21 | H47 | 1.093824 |
| C21 | H46 | 1.090873 |
| C21 | C22 | 1.527966 |
| C22 | H49 | 1.093700 |
| C22 | H48 | 1.090757 |
Solvation input
| CPCM Dielectric | -0.03154406Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1094.87826285 | Eh |
| Nuclear Repulsion | 2095.98752783 | Eh |
| Electronic Energy | -3190.86579067 | Eh |
| One Electron Energy | -5653.65332759 | Eh |
| Two Electron Energy | 2462.78753692 | Eh |
| Potential Energy | -2184.92818557 | Eh |
| Kinetic Energy | 1090.04992272 | Eh |
| Virial Ratio | 2.00442947 | |
| Dispersion correction | -0.022881686 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.76596 | 16.88139 | 1.11543 |
| y | -22.12316 | 19.84246 | -2.28070 |
| z | -5.94079 | 5.06310 | -0.87769 |
| μ [Debye] | 6.82798 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87826285 | Eh |
| Final Single Point Energy | -1094.90114453 | |
| CPCM Dielectric | -0.03154406 | Eh |
| Nuclear Repulsion | 2095.98752783 | Eh |
| Dispersion correction | -0.022881686 | Eh |
Report data
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