GENERAL INFO
| Title: | Tetramethrin_RR_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414914 |
| 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 | 1.339428 |
| O1 | C14 | 1.419980 |
| O2 | C12 | 1.206376 |
| O3 | C23 | 1.202897 |
| O4 | C24 | 1.204562 |
| N5 | C24 | 1.389405 |
| N5 | C14 | 1.429617 |
| N5 | C23 | 1.392070 |
| C6 | C7 | 1.494133 |
| C6 | C8 | 1.523544 |
| C6 | C9 | 1.509524 |
| C6 | C10 | 1.508351 |
| C7 | C8 | 1.507807 |
| C7 | C11 | 1.486854 |
| C7 | H25 | 1.087520 |
| C8 | C12 | 1.472729 |
| C8 | H26 | 1.084889 |
| C9 | H29 | 1.092557 |
| C9 | H28 | 1.091936 |
| C9 | H27 | 1.088944 |
| C10 | H32 | 1.090061 |
| C10 | H30 | 1.091780 |
| C10 | H31 | 1.092231 |
| C11 | H33 | 1.086557 |
| C11 | C13 | 1.335463 |
| C13 | C15 | 1.498107 |
| C13 | C16 | 1.497565 |
| C14 | H35 | 1.087332 |
| C14 | H34 | 1.089866 |
| C15 | H38 | 1.093203 |
| C15 | H37 | 1.090165 |
| C15 | H36 | 1.093364 |
| C16 | H40 | 1.093266 |
| C16 | H41 | 1.088696 |
| C16 | H39 | 1.093524 |
| C17 | C23 | 1.485021 |
| C17 | C19 | 1.483054 |
| C17 | C18 | 1.333100 |
| C18 | C24 | 1.483225 |
| C18 | C20 | 1.482758 |
| C19 | C21 | 1.529941 |
| C19 | H43 | 1.092573 |
| C19 | H42 | 1.094774 |
| C20 | C22 | 1.529776 |
| C20 | H45 | 1.092678 |
| C20 | H44 | 1.095059 |
| C21 | C22 | 1.528030 |
| C21 | H46 | 1.090919 |
| C21 | H47 | 1.093860 |
| C22 | H49 | 1.093838 |
| C22 | H48 | 1.090895 |
Solvation input
| CPCM Dielectric | -0.03167996Eh |
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 | -1094.87744512 | Eh |
| Nuclear Repulsion | 2150.69057962 | Eh |
| Electronic Energy | -3245.56802474 | Eh |
| One Electron Energy | -5763.85484141 | Eh |
| Two Electron Energy | 2518.28681667 | Eh |
| Potential Energy | -2184.92305176 | Eh |
| Kinetic Energy | 1090.04560664 | Eh |
| Virial Ratio | 2.00443269 | |
| Dispersion correction | -0.025479630 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.60038 | 17.85709 | 0.25670 |
| y | -9.91167 | 10.23086 | 0.31919 |
| z | -13.01046 | 11.72523 | -1.28524 |
| μ [Debye] | 3.42871 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87744512 | Eh |
| Final Single Point Energy | -1094.90292475 | |
| CPCM Dielectric | -0.03167996 | Eh |
| Nuclear Repulsion | 2150.69057962 | Eh |
| Dispersion correction | -0.025479630 | Eh |
Report data
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