GENERAL INFO
| Title: | /Diaminoalkane/Doubly_protonated n_5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330880 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C5H16N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H3 | 1.090120 |
| C1 | C7 | 1.523806 |
| C1 | N4 | 1.514666 |
| C1 | H2 | 1.090117 |
| N4 | H5 | 1.022571 |
| N4 | H22 | 1.022568 |
| N4 | H6 | 1.023097 |
| C7 | H9 | 1.094953 |
| C7 | H8 | 1.094952 |
| C7 | C10 | 1.533934 |
| C10 | H12 | 1.094203 |
| C10 | C13 | 1.534040 |
| C10 | H11 | 1.094196 |
| C13 | H14 | 1.094959 |
| C13 | H15 | 1.094966 |
| C13 | C16 | 1.523809 |
| C16 | H18 | 1.090114 |
| C16 | N19 | 1.514856 |
| C16 | H17 | 1.090091 |
| N19 | H20 | 1.022571 |
| N19 | H21 | 1.023098 |
| N19 | H23 | 1.022549 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -309.35915097473048 | Eh |
| Nuclear Repulsion | 331.70479887838889 | Eh |
| Electronic Energy | -641.06394727412180 | Eh |
| One Electron Energy | -1053.23911485668327 | Eh |
| Two Electron Energy | 412.17516758256153 | Eh |
| Potential Energy | -617.36221879794425 | Eh |
| Kinetic Energy | 308.00306782321371 | Eh |
| Virial Ratio | 2.00440282352089 | |
| Dispersion correction | -0.029424042 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -309.35915097 | Eh |
| Final Single Point Energy | -309.3948343 | |
| Nuclear Repulsion | 331.70479888 | Eh |
| Zero point vibrational energy | 0.22837156 | Eh |
| Dispersion correction | -0.029424042 | Eh |
| Total enthalpy | -309.15581374 | Eh |
| Final Gibbs free energy | -309.20053257 | Eh |
Report data
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