GENERAL INFO
| Title: | /Diaminoalkane/Singly_protonated n_12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330862 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C12H29N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H3 | 1.090034 |
| C1 | H2 | 1.089984 |
| C1 | N4 | 1.518658 |
| C1 | C7 | 1.516545 |
| N4 | H43 | 1.021339 |
| N4 | H6 | 1.020843 |
| N4 | H5 | 1.021283 |
| C7 | H8 | 1.095969 |
| C7 | C10 | 1.529870 |
| C7 | H9 | 1.095954 |
| C10 | H11 | 1.095137 |
| C10 | C13 | 1.526867 |
| C10 | H12 | 1.095143 |
| C13 | C16 | 1.526153 |
| C13 | H14 | 1.095745 |
| C13 | H15 | 1.095753 |
| C16 | C19 | 1.526073 |
| C16 | H18 | 1.095911 |
| C16 | H17 | 1.095910 |
| C19 | H20 | 1.096084 |
| C19 | H21 | 1.096087 |
| C19 | C22 | 1.525936 |
| C22 | C25 | 1.525922 |
| C22 | H23 | 1.096127 |
| C22 | H24 | 1.096130 |
| C25 | H27 | 1.096201 |
| C25 | H26 | 1.096204 |
| C25 | C28 | 1.525927 |
| C28 | H29 | 1.096162 |
| C28 | C31 | 1.526040 |
| C28 | H30 | 1.096159 |
| C31 | H32 | 1.096279 |
| C31 | H33 | 1.096286 |
| C31 | C34 | 1.526005 |
| C34 | H35 | 1.096546 |
| C34 | H36 | 1.096533 |
| C34 | C37 | 1.529250 |
| C37 | H38 | 1.094625 |
| C37 | H39 | 1.094618 |
| C37 | N40 | 1.459568 |
| N40 | H42 | 1.012173 |
| N40 | H41 | 1.012183 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -584.51334908597391 | Eh |
| Nuclear Repulsion | 851.69902292801692 | Eh |
| Electronic Energy | -1436.21237357647419 | Eh |
| One Electron Energy | -2463.25619581703268 | Eh |
| Two Electron Energy | 1027.04382224055848 | Eh |
| Potential Energy | -1166.13251143384286 | Eh |
| Kinetic Energy | 581.61916234786884 | Eh |
| Virial Ratio | 2.00497608559942 | |
| Dispersion correction | -0.062448804 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -584.51334909 | Eh |
| Final Single Point Energy | -584.58059794 | |
| Nuclear Repulsion | 851.69902293 | Eh |
| Zero point vibrational energy | 0.41395048 | Eh |
| Dispersion correction | -0.062448804 | Eh |
| Total enthalpy | -584.1465807 | Eh |
| Final Gibbs free energy | -584.21250309 | Eh |
Report data
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