GENERAL INFO

Title: THYMINE_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285759
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C5H7N2O2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 C8 1.383202
N1 C2 1.347902
N1 H15 1.010062
C2 C4 1.362921
C2 H3 1.082630
C4 C11 1.499037
C4 C5 1.407884
C5 N7 1.339147
C5 O6 1.301773
O6 H10 0.963481
N7 C8 1.410093
N7 H16 1.012284
C8 O9 1.188696
C11 H13 1.089479
C11 H12 1.089478
C11 H14 1.087668

Total SCF energy

Value Units
Total Energy -454.53538187 Eh
Nuclear Repulsion 451.75774455 Eh
Electronic Energy -906.29312642 Eh
One Electron Energy -1500.31218986 Eh
Two Electron Energy 594.01906344 Eh
Potential Energy -906.90690559 Eh
Kinetic Energy 452.37152372 Eh
Virial Ratio 2.00478337
Dispersion correction -0.004604118 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.38313 -6.39248 0.99065
y -2.57220 2.60927 0.03707
z -0.00002 0.00007 0.00005
μ [Debye] 2.51980

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -454.53538187 Eh
Final Single Point Energy -454.54140265
Nuclear Repulsion 451.75774455 Eh
Zero point vibrational energy 0.12925064 Eh
Dispersion correction -0.004604118 Eh
Total enthalpy -454.40331042 Eh
Final Gibbs free energy -454.44441994 Eh

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