GENERAL INFO
| Title: | Tetramethrin_RR_CONF162_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444093 |
| 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 | 1.421826 |
| O1 | C12 | 1.341637 |
| O2 | C12 | 1.205817 |
| O3 | C23 | 1.204212 |
| O4 | C24 | 1.203928 |
| N5 | C14 | 1.425723 |
| N5 | C23 | 1.389649 |
| N5 | C24 | 1.390197 |
| C6 | C8 | 1.522398 |
| C6 | C10 | 1.509104 |
| C6 | C7 | 1.498402 |
| C6 | C9 | 1.507879 |
| C7 | C8 | 1.510529 |
| C7 | H25 | 1.085826 |
| C7 | C11 | 1.482574 |
| C8 | H26 | 1.084846 |
| C8 | C12 | 1.473546 |
| C9 | H28 | 1.088185 |
| C9 | H29 | 1.092095 |
| C9 | H27 | 1.092244 |
| C10 | H32 | 1.091811 |
| C10 | H30 | 1.092202 |
| C10 | H31 | 1.089590 |
| C11 | H33 | 1.086416 |
| C11 | C13 | 1.336148 |
| C13 | C15 | 1.498695 |
| C13 | C16 | 1.497750 |
| C14 | H34 | 1.088059 |
| C14 | H35 | 1.088060 |
| C15 | H38 | 1.093408 |
| C15 | H36 | 1.093576 |
| C15 | H37 | 1.090151 |
| C16 | H41 | 1.088895 |
| C16 | H40 | 1.093455 |
| C16 | H39 | 1.093574 |
| C17 | C18 | 1.333904 |
| C17 | C19 | 1.483197 |
| C17 | C23 | 1.483531 |
| C18 | C24 | 1.484822 |
| C18 | C20 | 1.483179 |
| C19 | H43 | 1.094845 |
| C19 | H42 | 1.092846 |
| C19 | C21 | 1.529708 |
| C20 | C22 | 1.529848 |
| C20 | H45 | 1.094926 |
| C20 | H44 | 1.092811 |
| C21 | H47 | 1.090922 |
| C21 | C22 | 1.527794 |
| C21 | H46 | 1.093970 |
| C22 | H48 | 1.093960 |
| C22 | H49 | 1.090981 |
Solvation input
| CPCM Dielectric | -0.03188894Eh |
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 | -1094.87951662 | Eh |
| Nuclear Repulsion | 2056.02651970 | Eh |
| Electronic Energy | -3150.90603631 | Eh |
| One Electron Energy | -5574.43138494 | Eh |
| Two Electron Energy | 2423.52534862 | Eh |
| Potential Energy | -2184.91437776 | Eh |
| Kinetic Energy | 1090.03486115 | Eh |
| Virial Ratio | 2.00444450 | |
| Dispersion correction | -0.022304315 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.95688 | 22.80506 | 0.84818 |
| y | -16.78881 | 15.26857 | -1.52024 |
| z | -3.50769 | 4.07966 | 0.57197 |
| μ [Debye] | 4.65759 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87951662 | Eh |
| Final Single Point Energy | -1094.90182093 | |
| CPCM Dielectric | -0.03188894 | Eh |
| Nuclear Repulsion | 2056.0265197 | Eh |
| Dispersion correction | -0.022304315 | Eh |
Report data
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