GENERAL INFO
| Title: | /Diaminoalkane/Doubly_protonated n_11 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330874 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C11H28N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H3 | 1.089991 |
| C1 | H2 | 1.089991 |
| C1 | N4 | 1.517833 |
| C1 | C7 | 1.518420 |
| N4 | H40 | 1.021618 |
| N4 | H6 | 1.021503 |
| N4 | H5 | 1.021621 |
| C7 | H8 | 1.095728 |
| C7 | H9 | 1.095724 |
| C7 | C10 | 1.531023 |
| C10 | H11 | 1.095004 |
| C10 | C13 | 1.528151 |
| C10 | H12 | 1.095005 |
| C13 | C16 | 1.527650 |
| C13 | H14 | 1.095510 |
| C13 | H15 | 1.095505 |
| C16 | C19 | 1.527638 |
| C16 | H18 | 1.095640 |
| C16 | H17 | 1.095646 |
| C19 | C22 | 1.527599 |
| C19 | H20 | 1.095714 |
| C19 | H21 | 1.095716 |
| C22 | H23 | 1.095645 |
| C22 | H24 | 1.095639 |
| C22 | C25 | 1.527706 |
| C25 | C28 | 1.528110 |
| C25 | H26 | 1.095505 |
| C25 | H27 | 1.095512 |
| C28 | C31 | 1.531075 |
| C28 | H29 | 1.095004 |
| C28 | H30 | 1.095006 |
| C31 | H33 | 1.095728 |
| C31 | C34 | 1.518423 |
| C31 | H32 | 1.095731 |
| C34 | H35 | 1.089986 |
| C34 | H36 | 1.089984 |
| C34 | N37 | 1.517952 |
| N37 | H41 | 1.021636 |
| N37 | H39 | 1.021629 |
| N37 | H38 | 1.021517 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -545.49250507281363 | Eh |
| Nuclear Repulsion | 781.89462600704189 | Eh |
| Electronic Energy | -1327.38713085559493 | Eh |
| One Electron Energy | -2260.16351112920620 | Eh |
| Two Electron Energy | 932.77638027361115 | Eh |
| Potential Energy | -1088.33364411823186 | Eh |
| Kinetic Energy | 542.84113904541812 | Eh |
| Virial Ratio | 2.00488423930445 | |
| Dispersion correction | -0.058757057 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -545.49250507 | Eh |
| Final Single Point Energy | -545.55638766 | |
| Nuclear Repulsion | 781.89462601 | Eh |
| Zero point vibrational energy | 0.40063429 | Eh |
| Dispersion correction | -0.058757057 | Eh |
| Total enthalpy | -545.13697285 | Eh |
| Final Gibbs free energy | -545.20001139 | Eh |
Report data
This HTML file
