GENERAL INFO
| Title: | Thymine_0c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285146 |
| 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 | 1.305081 |
| O1 | H15 | 0.962871 |
| O2 | C9 | 1.304631 |
| O2 | H16 | 0.965864 |
| N3 | C6 | 1.323646 |
| N3 | C9 | 1.304189 |
| N4 | C7 | 1.360300 |
| N4 | C9 | 1.343575 |
| N4 | H11 | 1.010401 |
| C5 | C8 | 1.497444 |
| C5 | C6 | 1.429665 |
| C5 | C7 | 1.354403 |
| C7 | H10 | 1.081146 |
| C8 | H12 | 1.092296 |
| C8 | H13 | 1.092295 |
| C8 | H14 | 1.087463 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -454.53745271 | Eh |
| Nuclear Repulsion | 452.73283331 | Eh |
| Electronic Energy | -907.27028603 | Eh |
| One Electron Energy | -1502.47597241 | Eh |
| Two Electron Energy | 595.20568638 | Eh |
| Potential Energy | -906.92082571 | Eh |
| Kinetic Energy | 452.38337300 | Eh |
| Virial Ratio | 2.00476162 | |
| Dispersion correction | -0.004361782 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.74860 | 6.41730 | -0.33131 |
| y | -4.11822 | 2.77451 | -1.34371 |
| z | -0.00011 | 0.00007 | -0.00004 |
| μ [Debye] | 3.51772 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -454.53745271 | Eh |
| Final Single Point Energy | -454.54315947 | |
| Nuclear Repulsion | 452.73283331 | Eh |
| Zero point vibrational energy | 0.12950438 | Eh |
| Dispersion correction | -0.004361782 | Eh |
| Total enthalpy | -454.40500245 | Eh |
| Final Gibbs free energy | -454.44565953 | Eh |
Report data
This HTML file
