GENERAL INFO

Title: THYMINE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285760
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 1.390069
N1 C2 1.344118
N1 H15 1.010141
C2 C4 1.364363
C2 H3 1.082859
C4 C11 1.500386
C4 C5 1.408252
C5 N7 1.334789
C5 O6 1.301239
O6 H10 0.964243
N7 C8 1.403492
N7 H16 1.013294
C8 O9 1.187930
C11 H13 1.092139
C11 H12 1.092138
C11 H14 1.087555

Total SCF energy

Value Units
Total Energy -454.54029483 Eh
Nuclear Repulsion 452.00751871 Eh
Electronic Energy -906.54781354 Eh
One Electron Energy -1500.67471538 Eh
Two Electron Energy 594.12690183 Eh
Potential Energy -906.91435756 Eh
Kinetic Energy 452.37406273 Eh
Virial Ratio 2.00478859
Dispersion correction -0.004608653 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 8.61161 -6.77055 1.84106
y -3.51913 2.73612 -0.78301
z -0.00008 0.00016 0.00008
μ [Debye] 5.08525

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -454.54029483 Eh
Final Single Point Energy -454.5463096
Nuclear Repulsion 452.00751871 Eh
Zero point vibrational energy 0.12939397 Eh
Dispersion correction -0.004608653 Eh
Total enthalpy -454.40813385 Eh
Final Gibbs free energy -454.4491471 Eh

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