GENERAL INFO
| Title: | /Diaminoalkane/Singly_protonated n_6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330868 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C6H17N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C7 | 1.516711 |
| C1 | H3 | 1.089965 |
| C1 | N4 | 1.518883 |
| C1 | H2 | 1.089988 |
| N4 | H25 | 1.021373 |
| N4 | H6 | 1.020972 |
| N4 | H5 | 1.021409 |
| C7 | C10 | 1.529956 |
| C7 | H9 | 1.095978 |
| C7 | H8 | 1.095953 |
| C10 | C13 | 1.526766 |
| C10 | H12 | 1.095071 |
| C10 | H11 | 1.094982 |
| C13 | H15 | 1.095723 |
| C13 | C16 | 1.525485 |
| C13 | H14 | 1.095837 |
| C16 | C19 | 1.524343 |
| C16 | H17 | 1.096314 |
| C16 | H18 | 1.093806 |
| C19 | N22 | 1.458877 |
| C19 | H21 | 1.094068 |
| C19 | H20 | 1.100736 |
| N22 | H23 | 1.011021 |
| N22 | H24 | 1.012121 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -348.42774106546631 | Eh |
| Nuclear Repulsion | 389.14557869720079 | Eh |
| Electronic Energy | -737.57332131257431 | Eh |
| One Electron Energy | -1229.28432199643271 | Eh |
| Two Electron Energy | 491.71100068385840 | Eh |
| Potential Energy | -695.21990891981113 | Eh |
| Kinetic Energy | 346.79216785434483 | Eh |
| Virial Ratio | 2.00471629224282 | |
| Dispersion correction | -0.033148273 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -348.42774107 | Eh |
| Final Single Point Energy | -348.46584637 | |
| Nuclear Repulsion | 389.1455787 | Eh |
| Zero point vibrational energy | 0.24170289 | Eh |
| Dispersion correction | -0.033148273 | Eh |
| Total enthalpy | -348.21218264 | Eh |
| Final Gibbs free energy | -348.2599039 | Eh |
Report data
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