GENERAL INFO
| Title: | /Diaminoalkane/Singly_protonated_proton_sharing n_6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330857 |
| 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 | H10 | 1.090104 |
| C1 | N6 | 1.504240 |
| C1 | H9 | 1.090865 |
| C1 | C2 | 1.521510 |
| C2 | H12 | 1.094949 |
| C2 | C3 | 1.534040 |
| C2 | H11 | 1.091899 |
| C3 | H13 | 1.090932 |
| C3 | C4 | 1.540557 |
| C3 | H14 | 1.093992 |
| C4 | H16 | 1.096237 |
| C4 | H15 | 1.091465 |
| C4 | C5 | 1.533733 |
| C5 | H18 | 1.091774 |
| C5 | H17 | 1.095148 |
| C5 | C23 | 1.524254 |
| N6 | H20 | 1.018210 |
| N6 | H19 | 1.018347 |
| N6 | H8 | 1.096348 |
| N7 | C23 | 1.486493 |
| N7 | H21 | 1.015766 |
| N7 | H22 | 1.015710 |
| C23 | H24 | 1.093135 |
| C23 | H25 | 1.093406 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -348.45476264936605 | Eh |
| Nuclear Repulsion | 432.78801175769792 | Eh |
| Electronic Energy | -781.24277848996064 | Eh |
| One Electron Energy | -1315.67876491379411 | Eh |
| Two Electron Energy | 534.43598642383347 | Eh |
| Potential Energy | -695.13386673403147 | Eh |
| Kinetic Energy | 346.67910408466543 | Eh |
| Virial Ratio | 2.00512190825400 | |
| Dispersion correction | -0.037917287 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -348.45476265 | Eh |
| Final Single Point Energy | -348.49269813 | |
| Nuclear Repulsion | 432.78801176 | Eh |
| Zero point vibrational energy | 0.24323289 | Eh |
| Dispersion correction | -0.037917287 | Eh |
| Total enthalpy | -348.23921364 | Eh |
| Final Gibbs free energy | -348.2828491 | Eh |
Report data
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