GENERAL INFO
| Title: | /Diaminoalkane/Singly_protonated_proton_sharing n_4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330859 |
| 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 | C2 | 1.523780 |
| C1 | N5 | 1.499469 |
| C1 | H7 | 1.089602 |
| C1 | H8 | 1.090945 |
| C2 | C3 | 1.535461 |
| C2 | H10 | 1.092050 |
| C2 | H9 | 1.096266 |
| C3 | H12 | 1.096048 |
| C3 | H11 | 1.091880 |
| C3 | C4 | 1.526670 |
| C4 | N6 | 1.483121 |
| C4 | H14 | 1.092193 |
| C4 | H13 | 1.093115 |
| N5 | H16 | 1.018140 |
| N5 | H19 | 1.112510 |
| N5 | H18 | 1.017605 |
| N6 | H15 | 1.015541 |
| N6 | H17 | 1.014729 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -269.76446046840715 | Eh |
| Nuclear Repulsion | 275.52888366300647 | Eh |
| Electronic Energy | -545.29334337201885 | Eh |
| One Electron Energy | -899.25382633997469 | Eh |
| Two Electron Energy | 353.96048296795578 | Eh |
| Potential Energy | -538.16847760829592 | Eh |
| Kinetic Energy | 268.40401713988882 | Eh |
| Virial Ratio | 2.00506863996678 | |
| Dispersion correction | -0.025817358 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -269.76446047 | Eh |
| Final Single Point Energy | -269.79027891 | |
| Nuclear Repulsion | 275.52888366 | Eh |
| Zero point vibrational energy | 0.18450712 | Eh |
| Dispersion correction | -0.025817358 | Eh |
| Total enthalpy | -269.59783986 | Eh |
| Final Gibbs free energy | -269.63611675 | Eh |
Report data
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