GENERAL INFO
| Title: | /Diaminoalkane/Singly_protonated n_4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330870 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C4H13N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C7 | 1.516613 |
| C1 | H3 | 1.089886 |
| C1 | N4 | 1.518914 |
| C1 | H2 | 1.089947 |
| N4 | H19 | 1.021379 |
| N4 | H6 | 1.021032 |
| N4 | H5 | 1.021439 |
| C7 | H8 | 1.095969 |
| C7 | H9 | 1.096114 |
| C7 | C10 | 1.529042 |
| C10 | C13 | 1.526985 |
| C10 | H12 | 1.095288 |
| C10 | H11 | 1.093209 |
| C13 | H14 | 1.093734 |
| C13 | N16 | 1.454923 |
| C13 | H15 | 1.100549 |
| N16 | H17 | 1.010604 |
| N16 | H18 | 1.011749 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -269.73151584297136 | Eh |
| Nuclear Repulsion | 257.09428637275090 | Eh |
| Electronic Energy | -526.82580104182944 | Eh |
| One Electron Energy | -862.57960614986303 | Eh |
| Two Electron Energy | 335.75380510803359 | Eh |
| Potential Energy | -538.24738972361547 | Eh |
| Kinetic Energy | 268.51587388064416 | Eh |
| Virial Ratio | 2.00452726293146 | |
| Dispersion correction | -0.023381377 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -269.73151584 | Eh |
| Final Single Point Energy | -269.76015172 | |
| Nuclear Repulsion | 257.09428637 | Eh |
| Zero point vibrational energy | 0.1841881 | Eh |
| Dispersion correction | -0.023381377 | Eh |
| Total enthalpy | -269.56667014 | Eh |
| Final Gibbs free energy | -269.60811142 | Eh |
Report data
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