GENERAL INFO
| Title: | Thymine_0b |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285147 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C5H7N2O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.303300 |
| O1 | H15 | 0.966001 |
| O2 | C9 | 1.305102 |
| O2 | H16 | 0.965092 |
| N3 | C6 | 1.326084 |
| N3 | C9 | 1.307996 |
| N4 | C7 | 1.364370 |
| N4 | C9 | 1.339762 |
| N4 | H11 | 1.010413 |
| C5 | C8 | 1.494617 |
| C5 | C6 | 1.425951 |
| C5 | C7 | 1.353950 |
| C7 | H10 | 1.080996 |
| C8 | H12 | 1.089799 |
| C8 | H13 | 1.089799 |
| C8 | H14 | 1.087605 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -454.54432113 | Eh |
| Nuclear Repulsion | 452.89836077 | Eh |
| Electronic Energy | -907.44268190 | Eh |
| One Electron Energy | -1502.96625947 | Eh |
| Two Electron Energy | 595.52357757 | Eh |
| Potential Energy | -906.93474941 | Eh |
| Kinetic Energy | 452.39042827 | Eh |
| Virial Ratio | 2.00476114 | |
| Dispersion correction | -0.004368707 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.50001 | -6.05289 | -0.55288 |
| y | -3.09327 | 2.53942 | -0.55385 |
| z | -0.00004 | 0.00004 | -0.00000 |
| μ [Debye] | 1.98916 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -454.54432113 | Eh |
| Final Single Point Energy | -454.54998342 | |
| Nuclear Repulsion | 452.89836077 | Eh |
| Zero point vibrational energy | 0.12970344 | Eh |
| Dispersion correction | -0.004368707 | Eh |
| Total enthalpy | -454.41164031 | Eh |
| Final Gibbs free energy | -454.45230394 | Eh |
Report data
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