GENERAL INFO

Title: THYMINE_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285758
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 C2 1.369958
N1 C8 1.346460
N1 H15 1.008933
C2 C4 1.350828
C2 H3 1.080966
C4 C11 1.493921
C4 C5 1.428327
C5 N7 1.321793
C5 O6 1.302806
O6 H10 0.966795
N7 C8 1.306196
C8 O9 1.307518
O9 H16 0.961378
C11 H13 1.089821
C11 H12 1.089821
C11 H14 1.087616

Total SCF energy

Value Units
Total Energy -454.53203473 Eh
Nuclear Repulsion 452.36217542 Eh
Electronic Energy -906.89421016 Eh
One Electron Energy -1501.89781633 Eh
Two Electron Energy 595.00360617 Eh
Potential Energy -906.91121672 Eh
Kinetic Energy 452.37918198 Eh
Virial Ratio 2.00475896
Dispersion correction -0.004371207 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.14322 -5.95076 -0.80755
y -4.67460 3.01455 -1.66005
z 0.00006 -0.00014 -0.00008
μ [Debye] 4.69229

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -454.53203473 Eh
Final Single Point Energy -454.53773912
Nuclear Repulsion 452.36217542 Eh
Zero point vibrational energy 0.12919249 Eh
Dispersion correction -0.004371207 Eh
Total enthalpy -454.39973197 Eh
Final Gibbs free energy -454.44070164 Eh

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