GENERAL INFO
| Title: | /Diaminoalkane/Singly_protonated_proton_sharing n_9 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330854 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C9H23N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.092814 |
| C1 | C4 | 1.526556 |
| C1 | N28 | 1.491890 |
| C1 | H3 | 1.092257 |
| C4 | H6 | 1.096942 |
| C4 | C7 | 1.530020 |
| C4 | H5 | 1.092195 |
| C7 | C10 | 1.529945 |
| C7 | H8 | 1.091622 |
| C7 | H9 | 1.094304 |
| C10 | H12 | 1.093936 |
| C10 | H11 | 1.096833 |
| C10 | C13 | 1.535184 |
| C13 | C16 | 1.534570 |
| C13 | H14 | 1.095790 |
| C13 | H15 | 1.092523 |
| C16 | H17 | 1.092216 |
| C16 | C19 | 1.534114 |
| C16 | H18 | 1.095840 |
| C19 | C22 | 1.533486 |
| C19 | H21 | 1.092991 |
| C19 | H20 | 1.095169 |
| C22 | C25 | 1.520245 |
| C22 | H24 | 1.094553 |
| C22 | H23 | 1.091073 |
| C25 | H26 | 1.090071 |
| C25 | N31 | 1.502379 |
| C25 | H27 | 1.090459 |
| N28 | H30 | 1.016755 |
| N28 | H29 | 1.016961 |
| N31 | H34 | 1.089126 |
| N31 | H32 | 1.018319 |
| N31 | H33 | 1.018731 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -466.49322790587991 | Eh |
| Nuclear Repulsion | 700.05711284724543 | Eh |
| Electronic Energy | -1166.55033904908078 | Eh |
| One Electron Energy | -2003.78061654260227 | Eh |
| Two Electron Energy | 837.23027749352150 | Eh |
| Potential Energy | -930.58762141253442 | Eh |
| Kinetic Energy | 464.09439350665451 | Eh |
| Virial Ratio | 2.00516885020114 | |
| Dispersion correction | -0.054535967 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -466.49322791 | Eh |
| Final Single Point Energy | -466.54776898 | |
| Nuclear Repulsion | 700.05711285 | Eh |
| Zero point vibrational energy | 0.32999276 | Eh |
| Dispersion correction | -0.054535967 | Eh |
| Total enthalpy | -466.20357841 | Eh |
| Final Gibbs free energy | -466.25592447 | Eh |
Report data
This HTML file
