GENERAL INFO
| Title: | /Diaminoalkane/Singly_protonated_proton_sharing n_5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330858 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C5H15N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N16 | 1.501707 |
| C1 | H3 | 1.089665 |
| C1 | C4 | 1.526304 |
| C1 | H2 | 1.088010 |
| C4 | H6 | 1.092734 |
| C4 | C7 | 1.533832 |
| C4 | H5 | 1.094224 |
| C7 | C10 | 1.532668 |
| C7 | H8 | 1.091779 |
| C7 | H9 | 1.095810 |
| C10 | H11 | 1.094065 |
| C10 | H12 | 1.093153 |
| C10 | C13 | 1.529362 |
| C13 | H14 | 1.092699 |
| C13 | N19 | 1.483548 |
| C13 | H15 | 1.091375 |
| N16 | H22 | 1.099875 |
| N16 | H17 | 1.017781 |
| N16 | H18 | 1.018394 |
| N19 | H20 | 1.015673 |
| N19 | H21 | 1.014893 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -309.10821894320554 | Eh |
| Nuclear Repulsion | 354.49508756871825 | Eh |
| Electronic Energy | -663.60330679878439 | Eh |
| One Electron Energy | -1108.04904732666432 | Eh |
| Two Electron Energy | 444.44574052787993 | Eh |
| Potential Energy | -616.64822067792397 | Eh |
| Kinetic Energy | 307.54000173471849 | Eh |
| Virial Ratio | 2.00509923001769 | |
| Dispersion correction | -0.032452227 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -309.10821894 | Eh |
| Final Single Point Energy | -309.14067038 | |
| Nuclear Repulsion | 354.49508757 | Eh |
| Zero point vibrational energy | 0.21434136 | Eh |
| Dispersion correction | -0.032452227 | Eh |
| Total enthalpy | -308.91733303 | Eh |
| Final Gibbs free energy | -308.95797667 | Eh |
Report data
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