GENERAL INFO
| Title: | /Diaminoalkane/Singly_protonated_proton_sharing n_12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330851 |
| 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 | H41 | 1.092189 |
| C1 | H42 | 1.092736 |
| C1 | C2 | 1.524819 |
| C1 | N34 | 1.489128 |
| C2 | C4 | 1.528214 |
| C2 | H13 | 1.096904 |
| C2 | H14 | 1.092341 |
| C3 | C5 | 1.522750 |
| C3 | H40 | 1.089980 |
| C3 | H39 | 1.089960 |
| C3 | N33 | 1.500941 |
| C4 | H16 | 1.094588 |
| C4 | C6 | 1.527757 |
| C4 | H15 | 1.094633 |
| C5 | H31 | 1.095682 |
| C5 | H32 | 1.092979 |
| C5 | C8 | 1.530901 |
| C6 | H17 | 1.097804 |
| C6 | C7 | 1.530099 |
| C6 | H18 | 1.093458 |
| C7 | H19 | 1.095308 |
| C7 | H20 | 1.093002 |
| C7 | C11 | 1.527517 |
| C8 | H29 | 1.095430 |
| C8 | C9 | 1.533090 |
| C8 | H30 | 1.092239 |
| C9 | C10 | 1.537998 |
| C9 | H27 | 1.096030 |
| C9 | H28 | 1.092640 |
| C10 | H25 | 1.095370 |
| C10 | H26 | 1.091636 |
| C10 | C12 | 1.532263 |
| C11 | H21 | 1.096310 |
| C11 | H22 | 1.097845 |
| C11 | C12 | 1.526686 |
| C12 | H23 | 1.095587 |
| C12 | H24 | 1.093691 |
| N33 | H36 | 1.018699 |
| N33 | H43 | 1.019710 |
| N33 | H35 | 1.087034 |
| N34 | H37 | 1.015418 |
| N34 | H38 | 1.016305 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -584.54193018453827 | Eh |
| Nuclear Repulsion | 1012.64942295388767 | Eh |
| Electronic Energy | -1597.19135692980194 | Eh |
| One Electron Energy | -2781.92848992913650 | Eh |
| Two Electron Energy | 1184.73713299933456 | Eh |
| Potential Energy | -1166.06242057747954 | Eh |
| Kinetic Energy | 581.52049039294127 | Eh |
| Virial Ratio | 2.00519575808852 | |
| Dispersion correction | -0.072359620 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -584.54193018 | Eh |
| Final Single Point Energy | -584.61431385 | |
| Nuclear Repulsion | 1012.64942295 | Eh |
| Zero point vibrational energy | 0.41646713 | Eh |
| Dispersion correction | -0.072359620 | Eh |
| Total enthalpy | -584.1799972 | Eh |
| Final Gibbs free energy | -584.24007454 | Eh |
Report data
This HTML file
