GENERAL INFO
| Title: | /Stoichiometric_Na IIIbNa |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486454 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Le Roch, Mikaël: Tortajada Navarro, Andreu |
| Formula: | C19H38N3Na |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H24 | 1.083533 |
| C1 | C2 | 1.344109 |
| C1 | H25 | 1.079494 |
| C2 | C3 | 1.445766 |
| C2 | H26 | 1.091683 |
| C3 | C4 | 1.516608 |
| C3 | C5 | 1.387378 |
| C4 | H32 | 1.097282 |
| C4 | H31 | 1.093887 |
| C4 | H30 | 1.095888 |
| C5 | H27 | 1.094434 |
| C5 | C6 | 1.408229 |
| C6 | C7 | 1.439140 |
| C6 | H28 | 1.087672 |
| C7 | H29 | 1.091657 |
| C7 | C8 | 1.358187 |
| C8 | C9 | 1.505849 |
| C8 | C10 | 1.503136 |
| C9 | H36 | 1.098716 |
| C9 | H37 | 1.095279 |
| C9 | H38 | 1.091136 |
| C10 | H35 | 1.105477 |
| C10 | H34 | 1.092280 |
| C10 | H33 | 1.091713 |
| Na11 | C6 | 2.560400 |
| Na11 | C5 | 2.610041 |
| Na11 | N12 | 2.503081 |
| Na11 | N16 | 2.508480 |
| Na11 | N20 | 2.539756 |
| N12 | C13 | 1.457003 |
| N12 | C23 | 1.454456 |
| N12 | C14 | 1.456647 |
| C13 | H57 | 1.101793 |
| C13 | H56 | 1.089587 |
| C13 | H58 | 1.089289 |
| C14 | C15 | 1.524526 |
| C14 | H52 | 1.103373 |
| C14 | H51 | 1.093290 |
| C15 | H50 | 1.101804 |
| C15 | H49 | 1.091271 |
| C15 | N16 | 1.460245 |
| N16 | C17 | 1.456293 |
| N16 | C18 | 1.460427 |
| C17 | H61 | 1.101242 |
| C17 | H60 | 1.090715 |
| C17 | H59 | 1.090286 |
| C18 | H47 | 1.090487 |
| C18 | C19 | 1.522985 |
| C18 | H48 | 1.101595 |
| C19 | H46 | 1.103406 |
| C19 | H45 | 1.092740 |
| C19 | N20 | 1.459494 |
| N20 | C21 | 1.453748 |
| N20 | C22 | 1.458605 |
| C21 | H42 | 1.101962 |
| C21 | H43 | 1.090747 |
| C21 | H44 | 1.090464 |
| C22 | H40 | 1.101383 |
| C22 | H39 | 1.089950 |
| C22 | H41 | 1.089472 |
| C23 | H54 | 1.101538 |
| C23 | H53 | 1.091278 |
| C23 | H55 | 1.091924 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1073.43170207250500 | Eh |
| Nuclear Repulsion | 2354.22046829361352 | Eh |
| Electronic Energy | -3427.65209414560377 | Eh |
| One Electron Energy | -6143.55875465724966 | Eh |
| Two Electron Energy | 2715.90666051164590 | Eh |
| Potential Energy | -2141.69044301921076 | Eh |
| Kinetic Energy | 1068.25874094670576 | Eh |
| Virial Ratio | 2.00484242340130 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.381586310 | -4.462214061 | 3.919372249 |
| y | 0.494238050 | -0.550942158 | -0.056704108 |
| z | -2.199124384 | 3.654997087 | 1.455872702 |
| μ [Debye] | 10.628320826 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1073.43170207 | Eh |
| Dispersion correction | -0.03896559 | Eh |
| Final Single Point Energy | -1073.47588236 | Eh |
| Nuclear Repulsion | 2354.22046829 | Eh |
| Zero point vibrational energy | 0.54971491 | Eh |
| Total enthalpy | -1072.89499976 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04936759 | Eh |
| Rotational entropy | 0.01644543 | Eh |
| Translational entropy | 0.02056869 | Eh |
| Final entropy | 0.0863817 | Eh |
| Final Gibbs free energy | -1072.98138147 | Eh |
Report data
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