GENERAL INFO
| Title: | /Diaminoalkane/Doubly_protonated n_12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330873 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C12H30N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H3 | 1.089990 |
| C1 | H2 | 1.089993 |
| C1 | N4 | 1.518008 |
| C1 | C7 | 1.518111 |
| N4 | H6 | 1.021411 |
| N4 | H5 | 1.021579 |
| N4 | H43 | 1.021581 |
| C7 | H9 | 1.095774 |
| C7 | H8 | 1.095770 |
| C7 | C10 | 1.530891 |
| C10 | C13 | 1.527929 |
| C10 | H11 | 1.095037 |
| C10 | H12 | 1.095041 |
| C13 | H14 | 1.095556 |
| C13 | C16 | 1.527484 |
| C13 | H15 | 1.095554 |
| C16 | H18 | 1.095710 |
| C16 | H17 | 1.095718 |
| C16 | C19 | 1.527348 |
| C19 | H20 | 1.095800 |
| C19 | H21 | 1.095800 |
| C19 | C22 | 1.527339 |
| C22 | H24 | 1.095799 |
| C22 | C25 | 1.527347 |
| C22 | H23 | 1.095803 |
| C25 | C28 | 1.527456 |
| C25 | H27 | 1.095720 |
| C25 | H26 | 1.095711 |
| C28 | H29 | 1.095563 |
| C28 | C31 | 1.527956 |
| C28 | H30 | 1.095556 |
| C31 | H32 | 1.095037 |
| C31 | H33 | 1.095043 |
| C31 | C34 | 1.530923 |
| C34 | H36 | 1.095745 |
| C34 | C37 | 1.518240 |
| C34 | H35 | 1.095760 |
| C37 | H38 | 1.089963 |
| C37 | N40 | 1.517842 |
| C37 | H39 | 1.089966 |
| N40 | H44 | 1.021414 |
| N40 | H42 | 1.021567 |
| N40 | H41 | 1.021572 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -584.84394368478263 | Eh |
| Nuclear Repulsion | 863.68600802446804 | Eh |
| Electronic Energy | -1448.52995292839773 | Eh |
| One Electron Energy | -2475.10469280231473 | Eh |
| Two Electron Energy | 1026.57473987391700 | Eh |
| Potential Energy | -1166.81385036706388 | Eh |
| Kinetic Energy | 581.96990668228125 | Eh |
| Virial Ratio | 2.00493846325987 | |
| Dispersion correction | -0.063636717 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -584.84394368 | Eh |
| Final Single Point Energy | -584.91241618 | |
| Nuclear Repulsion | 863.68600802 | Eh |
| Zero point vibrational energy | 0.42931737 | Eh |
| Dispersion correction | -0.063636717 | Eh |
| Total enthalpy | -584.46295379 | Eh |
| Final Gibbs free energy | -584.52899078 | Eh |
Report data
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