GENERAL INFO
| Title: | /Diaminoalkane/Doubly_protonated n_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330882 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C3H12N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.090446 |
| C1 | N4 | 1.511001 |
| C1 | C7 | 1.531323 |
| C1 | H3 | 1.090450 |
| N4 | H5 | 1.023936 |
| N4 | H16 | 1.023932 |
| N4 | H6 | 1.025111 |
| C7 | H9 | 1.094891 |
| C7 | H8 | 1.094904 |
| C7 | C10 | 1.531372 |
| C10 | N13 | 1.511229 |
| C10 | H12 | 1.090407 |
| C10 | H11 | 1.090449 |
| N13 | H15 | 1.025100 |
| N13 | H17 | 1.023897 |
| N13 | H14 | 1.023931 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -230.62061848385417 | Eh |
| Nuclear Repulsion | 206.04268155010405 | Eh |
| Electronic Energy | -436.66330157677373 | Eh |
| One Electron Energy | -700.63378727347379 | Eh |
| Two Electron Energy | 263.97048569670005 | Eh |
| Potential Energy | -460.33647087027430 | Eh |
| Kinetic Energy | 229.71585238642010 | Eh |
| Virial Ratio | 2.00393863152253 | |
| Dispersion correction | -0.019617630 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -230.62061848 | Eh |
| Final Single Point Energy | -230.64840263 | |
| Nuclear Repulsion | 206.04268155 | Eh |
| Zero point vibrational energy | 0.17064045 | Eh |
| Dispersion correction | -0.019617630 | Eh |
| Total enthalpy | -230.46979168 | Eh |
| Final Gibbs free energy | -230.50803761 | Eh |
Report data
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