GENERAL INFO

Title: Thymine_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285148
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C5H7N2O2
Calculation type: Geometry optimization Minimum
Method: ( 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
O1 C6 1.301240
O1 H16 0.964243
O2 C9 1.187929
N3 C9 1.403501
N3 C6 1.334784
N3 H11 1.013294
N4 C9 1.390064
N4 C7 1.344124
N4 H12 1.010141
C5 C8 1.500386
C5 C6 1.408263
C5 C7 1.364360
C7 H10 1.082859
C8 H13 1.092139
C8 H14 1.092139
C8 H15 1.087555

Total SCF energy

Value Units
Total Energy -454.54027701 Eh
Nuclear Repulsion 452.00301855 Eh
Electronic Energy -906.54329556 Eh
One Electron Energy -1500.66627437 Eh
Two Electron Energy 594.12297881 Eh
Potential Energy -906.91338324 Eh
Kinetic Energy 452.37310623 Eh
Virial Ratio 2.00479067
Dispersion correction -0.004608649 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 8.61112 -6.77018 1.84094
y -3.52041 2.73709 -0.78332
z 0.00059 -0.00037 0.00022
μ [Debye] 5.08528

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -454.54027701 Eh
Nuclear Repulsion 452.00301855 Eh
Zero point vibrational energy 0.12939388 Eh
Dispersion correction -0.004608649 Eh

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