GENERAL INFO
| Title: | Tetramethrin_RS_CONF96_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/443774 |
| 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 | 1.342908 |
| O1 | C14 | 1.419093 |
| O2 | C12 | 1.205428 |
| O3 | C23 | 1.202801 |
| O4 | C24 | 1.204699 |
| N5 | C24 | 1.388127 |
| N5 | C14 | 1.428985 |
| N5 | C23 | 1.392233 |
| C6 | C9 | 1.508783 |
| C6 | C10 | 1.508269 |
| C6 | C8 | 1.523922 |
| C6 | C7 | 1.490874 |
| C7 | H25 | 1.087921 |
| C7 | C8 | 1.520106 |
| C7 | C11 | 1.485289 |
| C8 | H26 | 1.084133 |
| C8 | C12 | 1.470803 |
| C9 | H29 | 1.092281 |
| C9 | H28 | 1.090847 |
| C9 | H27 | 1.091806 |
| C10 | H32 | 1.087324 |
| C10 | H31 | 1.091717 |
| C10 | H30 | 1.092145 |
| C11 | H33 | 1.086766 |
| C11 | C13 | 1.334103 |
| C13 | C15 | 1.498166 |
| C13 | C16 | 1.497217 |
| C14 | H35 | 1.090188 |
| C14 | H34 | 1.087394 |
| C15 | H36 | 1.090251 |
| C15 | H38 | 1.093585 |
| C15 | H37 | 1.093268 |
| C16 | H40 | 1.088831 |
| C16 | H39 | 1.093611 |
| C16 | H41 | 1.093823 |
| C17 | C19 | 1.482619 |
| C17 | C23 | 1.483836 |
| C17 | C18 | 1.333343 |
| C18 | C20 | 1.483018 |
| C18 | C24 | 1.483778 |
| C19 | C21 | 1.529793 |
| C19 | H42 | 1.092720 |
| C19 | H43 | 1.094955 |
| C20 | H44 | 1.092675 |
| C20 | H45 | 1.095043 |
| C20 | C22 | 1.530515 |
| C21 | H47 | 1.091024 |
| C21 | H46 | 1.093946 |
| C21 | C22 | 1.528429 |
| C22 | H49 | 1.090911 |
| C22 | H48 | 1.093879 |
Solvation input
| CPCM Dielectric | -0.03280382Eh |
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 | -1094.87435859 | Eh |
| Nuclear Repulsion | 2179.52475592 | Eh |
| Electronic Energy | -3274.39911451 | Eh |
| One Electron Energy | -5822.13762513 | Eh |
| Two Electron Energy | 2547.73851062 | Eh |
| Potential Energy | -2184.92717659 | Eh |
| Kinetic Energy | 1090.05281800 | Eh |
| Virial Ratio | 2.00442322 | |
| Dispersion correction | -0.025316154 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.04061 | -10.43620 | -0.39559 |
| y | 14.95936 | -15.07329 | -0.11393 |
| z | 11.11539 | -10.02697 | 1.08842 |
| μ [Debye] | 2.95782 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87435859 | Eh |
| Final Single Point Energy | -1094.89967474 | |
| CPCM Dielectric | -0.03280382 | Eh |
| Nuclear Repulsion | 2179.52475592 | Eh |
| Dispersion correction | -0.025316154 | Eh |
Report data
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