GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430173 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H20N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C8 | 1.211631 |
| O2 | C21 | 1.427260 |
| O2 | C19 | 1.320969 |
| O3 | C19 | 1.204508 |
| N4 | C12 | 1.272150 |
| N4 | C6 | 1.456022 |
| N5 | C12 | 1.385664 |
| N5 | H32 | 1.010054 |
| N5 | C8 | 1.363543 |
| C6 | C9 | 1.526340 |
| C6 | C8 | 1.526042 |
| C6 | C7 | 1.551281 |
| C7 | H22 | 1.095402 |
| C7 | C10 | 1.524627 |
| C7 | C11 | 1.526363 |
| C9 | H23 | 1.090586 |
| C9 | H24 | 1.090569 |
| C9 | H25 | 1.088973 |
| C10 | H26 | 1.091540 |
| C10 | H27 | 1.089751 |
| C10 | H28 | 1.090683 |
| C11 | H30 | 1.091146 |
| C11 | H31 | 1.089562 |
| C11 | H29 | 1.093097 |
| C12 | C13 | 1.466414 |
| C13 | C15 | 1.392283 |
| C13 | C14 | 1.397675 |
| C14 | C17 | 1.387503 |
| C14 | C19 | 1.493820 |
| C15 | C16 | 1.390113 |
| C15 | H33 | 1.083311 |
| C16 | C18 | 1.391292 |
| C16 | C20 | 1.497909 |
| C17 | H34 | 1.082941 |
| C17 | C18 | 1.385262 |
| C18 | H35 | 1.083330 |
| C20 | H38 | 1.090011 |
| C20 | H36 | 1.092049 |
| C20 | H37 | 1.089445 |
| C21 | H39 | 1.086580 |
| C21 | H40 | 1.090760 |
| C21 | H41 | 1.090550 |
Solvation input
| CPCM Dielectric | -0.03699529Eh |
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 | -957.08144824 | Eh |
| Nuclear Repulsion | 1755.63997978 | Eh |
| Electronic Energy | -2712.72142802 | Eh |
| One Electron Energy | -4789.66165283 | Eh |
| Two Electron Energy | 2076.94022481 | Eh |
| Potential Energy | -1909.97463928 | Eh |
| Kinetic Energy | 952.89319104 | Eh |
| Virial Ratio | 2.00439531 | |
| Dispersion correction | -0.021814874 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.40156 | 10.93621 | 1.53466 |
| y | -5.52454 | 5.91491 | 0.39037 |
| z | -3.10426 | 1.67072 | -1.43354 |
| μ [Debye] | 5.42934 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08144824 | Eh |
| Final Single Point Energy | -957.10326311 | |
| CPCM Dielectric | -0.03699529 | Eh |
| Nuclear Repulsion | 1755.63997978 | Eh |
| Dispersion correction | -0.021814874 | Eh |
Report data
This HTML file
