GENERAL INFO
| Title: | Tetramethrin_RS_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414635 |
| 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 | C12 | 1.343046 |
| O1 | C14 | 1.420155 |
| O2 | C12 | 1.205274 |
| O3 | C23 | 1.202790 |
| O4 | C24 | 1.204740 |
| N5 | C23 | 1.393142 |
| N5 | C24 | 1.388743 |
| N5 | C14 | 1.429380 |
| C6 | C9 | 1.508507 |
| C6 | C10 | 1.508489 |
| C6 | C8 | 1.524021 |
| C6 | C7 | 1.492026 |
| C7 | H25 | 1.087891 |
| C7 | C8 | 1.517851 |
| C7 | C11 | 1.486116 |
| C8 | H26 | 1.084326 |
| C8 | C12 | 1.472425 |
| C9 | H28 | 1.092280 |
| C9 | H27 | 1.090804 |
| C9 | H29 | 1.091915 |
| C10 | H30 | 1.087885 |
| C10 | H32 | 1.092049 |
| C10 | H31 | 1.092527 |
| C11 | C13 | 1.334198 |
| C11 | H33 | 1.086712 |
| C13 | C15 | 1.498034 |
| C13 | C16 | 1.496737 |
| C14 | H35 | 1.090133 |
| C14 | H34 | 1.087344 |
| C15 | H37 | 1.093284 |
| C15 | H36 | 1.090184 |
| C15 | H38 | 1.093527 |
| C16 | H39 | 1.093215 |
| C16 | H40 | 1.088715 |
| C16 | H41 | 1.093594 |
| C17 | C23 | 1.484060 |
| C17 | C19 | 1.482845 |
| C17 | C18 | 1.333298 |
| C18 | C20 | 1.482764 |
| C18 | C24 | 1.482989 |
| C19 | C21 | 1.529901 |
| C19 | H42 | 1.092589 |
| C19 | H43 | 1.094873 |
| C20 | H44 | 1.092624 |
| C20 | H45 | 1.095197 |
| C20 | C22 | 1.530155 |
| C21 | H46 | 1.093911 |
| C21 | H47 | 1.090924 |
| C21 | C22 | 1.528328 |
| C22 | H48 | 1.093774 |
| C22 | H49 | 1.090932 |
Solvation input
| CPCM Dielectric | -0.03276587Eh |
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 | -1094.87380605 | Eh |
| Nuclear Repulsion | 2191.45724949 | Eh |
| Electronic Energy | -3286.33105554 | Eh |
| One Electron Energy | -5845.94729724 | Eh |
| Two Electron Energy | 2559.61624170 | Eh |
| Potential Energy | -2184.92132328 | Eh |
| Kinetic Energy | 1090.04751723 | Eh |
| Virial Ratio | 2.00442759 | |
| Dispersion correction | -0.025900600 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.52567 | -9.89295 | -0.36727 |
| y | 15.95785 | -15.97877 | -0.02092 |
| z | 11.83438 | -10.64641 | 1.18796 |
| μ [Debye] | 3.16103 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87380605 | Eh |
| Final Single Point Energy | -1094.89970665 | |
| CPCM Dielectric | -0.03276587 | Eh |
| Nuclear Repulsion | 2191.45724949 | Eh |
| Dispersion correction | -0.025900600 | Eh |
Report data
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