GENERAL INFO
| Title: | Melamine_0b |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285271 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C3H7N6 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N6 | 1.366152 |
| C1 | N5 | 1.329204 |
| C1 | N13 | 1.325939 |
| C2 | N4 | 1.368067 |
| C2 | N5 | 1.327733 |
| C2 | N10 | 1.325960 |
| C3 | N7 | 1.492240 |
| C3 | N4 | 1.295009 |
| C3 | N6 | 1.294768 |
| N7 | H16 | 1.020946 |
| N7 | H8 | 1.020779 |
| N7 | H9 | 1.020775 |
| N10 | H11 | 1.003825 |
| N10 | H12 | 1.002945 |
| N13 | H15 | 1.003774 |
| N13 | H14 | 1.002967 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -446.90580867 | Eh |
| Nuclear Repulsion | 456.16392693 | Eh |
| Electronic Energy | -903.06973559 | Eh |
| One Electron Energy | -1498.86535627 | Eh |
| Two Electron Energy | 595.79562067 | Eh |
| Potential Energy | -891.65138840 | Eh |
| Kinetic Energy | 444.74557973 | Eh |
| Virial Ratio | 2.00485722 | |
| Dispersion correction | -0.003755964 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.55969 | 0.22726 | -2.33243 |
| y | -0.00755 | -0.00009 | -0.00764 |
| z | -0.00048 | 0.00013 | -0.00035 |
| μ [Debye] | 5.92859 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -446.90580867 | Eh |
| Final Single Point Energy | -446.91085139 | |
| Nuclear Repulsion | 456.16392693 | Eh |
| Zero point vibrational energy | 0.13245734 | Eh |
| Dispersion correction | -0.003755964 | Eh |
| Total enthalpy | -446.76920739 | Eh |
| Final Gibbs free energy | -446.81094751 | Eh |
Report data
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