GENERAL INFO
| Title: | /Diaminoalkane/Singly_protonated n_5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330869 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C5H15N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H3 | 1.089971 |
| C1 | C7 | 1.516800 |
| C1 | N4 | 1.518716 |
| C1 | H2 | 1.089989 |
| N4 | H5 | 1.021471 |
| N4 | H22 | 1.021408 |
| N4 | H6 | 1.020970 |
| C7 | H9 | 1.095875 |
| C7 | H8 | 1.095889 |
| C7 | C10 | 1.529757 |
| C10 | H12 | 1.095121 |
| C10 | C13 | 1.526009 |
| C10 | H11 | 1.095260 |
| C13 | H14 | 1.093706 |
| C13 | H15 | 1.096032 |
| C13 | C16 | 1.525174 |
| C16 | H18 | 1.093873 |
| C16 | N19 | 1.457518 |
| C16 | H17 | 1.100558 |
| N19 | H20 | 1.011978 |
| N19 | H21 | 1.010859 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -309.07980100314165 | Eh |
| Nuclear Repulsion | 321.37041627783429 | Eh |
| Electronic Energy | -630.45021477088437 | Eh |
| One Electron Energy | -1042.39365520258480 | Eh |
| Two Electron Energy | 411.94344043170042 | Eh |
| Potential Energy | -616.73433402195406 | Eh |
| Kinetic Energy | 307.65453301881240 | Eh |
| Virial Ratio | 2.00463268969368 | |
| Dispersion correction | -0.028266852 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -309.079801 | Eh |
| Final Single Point Energy | -309.11315438 | |
| Nuclear Repulsion | 321.37041628 | Eh |
| Zero point vibrational energy | 0.21297309 | Eh |
| Dispersion correction | -0.028266852 | Eh |
| Total enthalpy | -308.88956279 | Eh |
| Final Gibbs free energy | -308.93417099 | Eh |
Report data
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