GENERAL INFO
| Title: | /Diaminoalkane/Singly_protonated_proton_sharing n_11 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330852 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C11H27N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H14 | 1.090662 |
| C1 | H15 | 1.090044 |
| C1 | C2 | 1.521532 |
| C1 | N12 | 1.506584 |
| C2 | H17 | 1.092840 |
| C2 | H16 | 1.096377 |
| C2 | C3 | 1.524548 |
| C3 | H19 | 1.091535 |
| C3 | C4 | 1.527673 |
| C3 | H18 | 1.095775 |
| C4 | H20 | 1.095798 |
| C4 | H21 | 1.093537 |
| C4 | C5 | 1.532645 |
| C5 | H22 | 1.092246 |
| C5 | H23 | 1.093425 |
| C5 | C6 | 1.538324 |
| C6 | H24 | 1.097152 |
| C6 | C7 | 1.539296 |
| C6 | H25 | 1.092560 |
| C7 | C8 | 1.532481 |
| C7 | H27 | 1.092148 |
| C7 | H26 | 1.094915 |
| C8 | H28 | 1.098317 |
| C8 | H29 | 1.093894 |
| C8 | C9 | 1.532013 |
| C9 | H31 | 1.092346 |
| C9 | H30 | 1.092275 |
| C9 | C10 | 1.541161 |
| C10 | C11 | 1.526751 |
| C10 | H32 | 1.092212 |
| C10 | H33 | 1.094878 |
| C11 | N13 | 1.487386 |
| C11 | H34 | 1.091432 |
| C11 | H35 | 1.094199 |
| N12 | H40 | 1.102935 |
| N12 | H36 | 1.018361 |
| N12 | H37 | 1.019115 |
| N13 | H39 | 1.014914 |
| N13 | H38 | 1.015146 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -545.18706688522468 | Eh |
| Nuclear Repulsion | 914.88136830119493 | Eh |
| Electronic Energy | -1460.06843864673715 | Eh |
| One Electron Energy | -2535.54467605970285 | Eh |
| Two Electron Energy | 1075.47623741296570 | Eh |
| Potential Energy | -1087.56297396974969 | Eh |
| Kinetic Energy | 542.37590708452490 | Eh |
| Virial Ratio | 2.00518304696794 | |
| Dispersion correction | -0.067538492 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -545.18706689 | Eh |
| Final Single Point Energy | -545.2545489 | |
| Nuclear Repulsion | 914.8813683 | Eh |
| Zero point vibrational energy | 0.38726365 | Eh |
| Dispersion correction | -0.067538492 | Eh |
| Total enthalpy | -544.85066451 | Eh |
| Final Gibbs free energy | -544.90807743 | Eh |
Report data
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