GENERAL INFO
| Title: | Tetramethrin_RS_CONF154_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406629 |
| 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 | 1.421706 |
| O1 | C12 | 1.343956 |
| O2 | C12 | 1.206012 |
| O3 | C23 | 1.204249 |
| O4 | C24 | 1.203725 |
| N5 | C14 | 1.424679 |
| N5 | C24 | 1.389233 |
| N5 | C23 | 1.389024 |
| C6 | C8 | 1.519282 |
| C6 | C10 | 1.508937 |
| C6 | C7 | 1.496881 |
| C6 | C9 | 1.510614 |
| C7 | C8 | 1.530554 |
| C7 | H25 | 1.084399 |
| C7 | C11 | 1.474619 |
| C8 | H26 | 1.083562 |
| C8 | C12 | 1.471643 |
| C9 | H27 | 1.091995 |
| C9 | H29 | 1.090842 |
| C9 | H28 | 1.092083 |
| C10 | H31 | 1.091792 |
| C10 | H30 | 1.085969 |
| C10 | H32 | 1.091745 |
| C11 | C13 | 1.338394 |
| C11 | H33 | 1.082531 |
| C13 | C16 | 1.497390 |
| C13 | C15 | 1.500272 |
| C14 | H34 | 1.088432 |
| C14 | H35 | 1.087886 |
| C15 | H37 | 1.093509 |
| C15 | H38 | 1.093406 |
| C15 | H36 | 1.090023 |
| C16 | H39 | 1.092844 |
| C16 | H40 | 1.093241 |
| C16 | H41 | 1.088071 |
| C17 | C23 | 1.483966 |
| C17 | C19 | 1.483040 |
| C17 | C18 | 1.333647 |
| C18 | C24 | 1.484549 |
| C18 | C20 | 1.482944 |
| C19 | H42 | 1.092588 |
| C19 | H43 | 1.094684 |
| C19 | C21 | 1.530082 |
| C20 | H45 | 1.094640 |
| C20 | H44 | 1.092515 |
| C20 | C22 | 1.529629 |
| C21 | H46 | 1.093609 |
| C21 | H47 | 1.090856 |
| C21 | C22 | 1.527817 |
| C22 | H49 | 1.090829 |
| C22 | H48 | 1.093735 |
Solvation input
| CPCM Dielectric | -0.03098124Eh |
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 | -1094.87702495 | Eh |
| Nuclear Repulsion | 2062.15634524 | Eh |
| Electronic Energy | -3157.03337019 | Eh |
| One Electron Energy | -5586.86095780 | Eh |
| Two Electron Energy | 2429.82758761 | Eh |
| Potential Energy | -2184.92086884 | Eh |
| Kinetic Energy | 1090.04384389 | Eh |
| Virial Ratio | 2.00443393 | |
| Dispersion correction | -0.022213237 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.21481 | -18.59638 | -1.38156 |
| y | 15.67431 | -14.91464 | 0.75967 |
| z | 3.59027 | -2.41365 | 1.17663 |
| μ [Debye] | 5.00048 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87702495 | Eh |
| Final Single Point Energy | -1094.89923818 | |
| CPCM Dielectric | -0.03098124 | Eh |
| Nuclear Repulsion | 2062.15634524 | Eh |
| Dispersion correction | -0.022213237 | Eh |
Report data
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