GENERAL INFO
| Title: | /Diaminoalkane/Singly_protonated_proton_sharing n_10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330853 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C10H25N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.522352 |
| C1 | H31 | 1.093969 |
| C1 | H32 | 1.090697 |
| C1 | N12 | 1.485594 |
| C2 | H29 | 1.095354 |
| C2 | H30 | 1.093747 |
| C2 | C3 | 1.534280 |
| C3 | H28 | 1.093650 |
| C3 | C4 | 1.536098 |
| C3 | H27 | 1.094365 |
| C4 | C5 | 1.533990 |
| C4 | H26 | 1.095579 |
| C4 | H25 | 1.092599 |
| C5 | H24 | 1.095742 |
| C5 | C6 | 1.527979 |
| C5 | H23 | 1.094036 |
| C6 | H22 | 1.091494 |
| C6 | C7 | 1.534132 |
| C6 | H21 | 1.094498 |
| C7 | H19 | 1.093672 |
| C7 | C8 | 1.532445 |
| C7 | H20 | 1.093606 |
| C8 | H17 | 1.092260 |
| C8 | H18 | 1.099983 |
| C8 | C9 | 1.535347 |
| C9 | H16 | 1.093182 |
| C9 | C10 | 1.526447 |
| C9 | H15 | 1.094558 |
| C10 | H14 | 1.089593 |
| C10 | H13 | 1.085665 |
| C10 | N11 | 1.503774 |
| N11 | H36 | 1.017276 |
| N11 | H35 | 1.018701 |
| N11 | H37 | 1.095773 |
| N12 | H33 | 1.015877 |
| N12 | H34 | 1.015250 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -505.84160263933438 | Eh |
| Nuclear Repulsion | 809.87138188628762 | Eh |
| Electronic Energy | -1315.71298377611583 | Eh |
| One Electron Energy | -2274.10298557660053 | Eh |
| Two Electron Energy | 958.39000180048458 | Eh |
| Potential Energy | -1009.07996877070423 | Eh |
| Kinetic Energy | 503.23836613136979 | Eh |
| Virial Ratio | 2.00517296908019 | |
| Dispersion correction | -0.061996804 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -505.84160264 | Eh |
| Final Single Point Energy | -505.90356064 | |
| Nuclear Repulsion | 809.87138189 | Eh |
| Zero point vibrational energy | 0.35897059 | Eh |
| Dispersion correction | -0.061996804 | Eh |
| Total enthalpy | -505.52941033 | Eh |
| Final Gibbs free energy | -505.58369713 | Eh |
Report data
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