GENERAL INFO
| Title: | /Diaminoalkane/Doubly_protonated n_6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330879 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C6H18N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C7 | 1.521890 |
| C1 | H3 | 1.090060 |
| C1 | N4 | 1.515721 |
| C1 | H2 | 1.090059 |
| N4 | H25 | 1.022267 |
| N4 | H6 | 1.022561 |
| N4 | H5 | 1.022268 |
| C7 | H9 | 1.095219 |
| C7 | C10 | 1.533196 |
| C7 | H8 | 1.095218 |
| C10 | C13 | 1.530670 |
| C10 | H11 | 1.094515 |
| C10 | H12 | 1.094512 |
| C13 | H15 | 1.094516 |
| C13 | C16 | 1.533183 |
| C13 | H14 | 1.094513 |
| C16 | H17 | 1.095224 |
| C16 | C19 | 1.521921 |
| C16 | H18 | 1.095225 |
| C19 | H20 | 1.090057 |
| C19 | N22 | 1.515812 |
| C19 | H21 | 1.090056 |
| N22 | H24 | 1.022273 |
| N22 | H23 | 1.022573 |
| N22 | H26 | 1.022270 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -348.72030342454258 | Eh |
| Nuclear Repulsion | 399.95774397903449 | Eh |
| Electronic Energy | -748.67804914799126 | Eh |
| One Electron Energy | -1240.61577344270995 | Eh |
| Two Electron Energy | 491.93772429471863 | Eh |
| Potential Energy | -695.86419591603533 | Eh |
| Kinetic Energy | 347.14389249149275 | Eh |
| Virial Ratio | 2.00454108790950 | |
| Dispersion correction | -0.034322163 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -348.72030342 | Eh |
| Final Single Point Energy | -348.760422 | |
| Nuclear Repulsion | 399.95774398 | Eh |
| Zero point vibrational energy | 0.25711872 | Eh |
| Dispersion correction | -0.034322163 | Eh |
| Total enthalpy | -348.49130092 | Eh |
| Final Gibbs free energy | -348.53913604 | Eh |
Report data
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