GENERAL INFO
| Title: | Tetramethrin_RR_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444055 |
| 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 | 1.419585 |
| O1 | C12 | 1.341833 |
| O2 | C12 | 1.207261 |
| O3 | C23 | 1.204799 |
| O4 | C24 | 1.202499 |
| N5 | C23 | 1.388915 |
| N5 | C24 | 1.392404 |
| N5 | C14 | 1.429211 |
| C6 | C10 | 1.510586 |
| C6 | C8 | 1.518468 |
| C6 | C9 | 1.509947 |
| C6 | C7 | 1.486937 |
| C7 | H25 | 1.087353 |
| C7 | C11 | 1.482709 |
| C7 | C8 | 1.529678 |
| C8 | H26 | 1.083910 |
| C8 | C12 | 1.468258 |
| C9 | H28 | 1.091879 |
| C9 | H29 | 1.087038 |
| C9 | H27 | 1.091916 |
| C10 | H30 | 1.089827 |
| C10 | H31 | 1.091678 |
| C10 | H32 | 1.092019 |
| C11 | C13 | 1.336342 |
| C11 | H33 | 1.086199 |
| C13 | C16 | 1.499355 |
| C13 | C15 | 1.497825 |
| C14 | H34 | 1.087492 |
| C14 | H35 | 1.090044 |
| C15 | H38 | 1.093430 |
| C15 | H36 | 1.089992 |
| C15 | H37 | 1.093205 |
| C16 | H39 | 1.089657 |
| C16 | H40 | 1.093688 |
| C16 | H41 | 1.092431 |
| C17 | C23 | 1.483707 |
| C17 | C19 | 1.483549 |
| C17 | C18 | 1.333161 |
| C18 | C24 | 1.484093 |
| C18 | C20 | 1.482780 |
| C19 | H42 | 1.092707 |
| C19 | H43 | 1.095690 |
| C19 | C21 | 1.529769 |
| C20 | C22 | 1.529916 |
| C20 | H44 | 1.092664 |
| C20 | H45 | 1.095095 |
| C21 | H46 | 1.093826 |
| C21 | H47 | 1.090807 |
| C21 | C22 | 1.529344 |
| C22 | H48 | 1.094034 |
| C22 | H49 | 1.090942 |
Solvation input
| CPCM Dielectric | -0.03137858Eh |
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 | -1094.87717672 | Eh |
| Nuclear Repulsion | 2178.52674588 | Eh |
| Electronic Energy | -3273.40392259 | Eh |
| One Electron Energy | -5819.59542930 | Eh |
| Two Electron Energy | 2546.19150671 | Eh |
| Potential Energy | -2184.92241155 | Eh |
| Kinetic Energy | 1090.04523484 | Eh |
| Virial Ratio | 2.00443279 | |
| Dispersion correction | -0.025746726 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.72471 | 14.98596 | 0.26125 |
| y | -17.45392 | 15.92835 | -1.52557 |
| z | -8.72780 | 8.75677 | 0.02896 |
| μ [Debye] | 3.93483 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87717672 | Eh |
| Final Single Point Energy | -1094.90292344 | |
| CPCM Dielectric | -0.03137858 | Eh |
| Nuclear Repulsion | 2178.52674588 | Eh |
| Dispersion correction | -0.025746726 | Eh |
Report data
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