GENERAL INFO
| Title: | /123-Na Na1_123T |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330780 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C2H2N3Na |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | N6 | 1.346408 |
| N1 | N5 | 1.308072 |
| Na2 | N1 | 2.188551 |
| Na2 | N6 | 2.224588 |
| C3 | H7 | 1.078517 |
| C3 | C4 | 1.382198 |
| C3 | N6 | 1.336436 |
| C4 | N5 | 1.341559 |
| C4 | H8 | 1.078325 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -403.80768361 | Eh |
| Nuclear Repulsion | 221.85800299 | Eh |
| Electronic Energy | -625.66568660 | Eh |
| One Electron Energy | -997.13361652 | Eh |
| Two Electron Energy | 371.46792992 | Eh |
| Potential Energy | -806.38944379 | Eh |
| Kinetic Energy | 402.58176019 | Eh |
| Virial Ratio | 2.00304515 | |
| Dispersion correction | -0.001317530 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.53536 | 7.44674 | 2.91139 |
| y | -4.45324 | 5.20844 | 0.75520 |
| z | 1.12313 | -2.23231 | -1.10919 |
| μ [Debye] | 8.14835 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -403.80768361 | Eh |
| Final Single Point Energy | -403.97741419 | |
| Nuclear Repulsion | 221.85800299 | Eh |
| Zero point vibrational energy | 0.04845367 | Eh |
| Dispersion correction | -0.001317530 | Eh |
| Total enthalpy | -403.92296846 | Eh |
| Final Gibbs free energy | -403.95798494 | Eh |
Report data
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