GENERAL INFO

Title: THYMINE_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285761
Program: Orca 5.0.2 - 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
N1 C2 1.364372
N1 C8 1.339761
N1 H16 1.010413
C2 C4 1.353949
C2 H3 1.080996
C4 C12 1.494613
C4 C5 1.425951
C5 N7 1.326081
C5 O6 1.303301
O6 H11 0.966001
N7 C8 1.307997
C8 O9 1.305102
O9 H10 0.965092
C12 H14 1.089799
C12 H13 1.089799
C12 H15 1.087606

Total SCF energy

Value Units
Total Energy -454.54433608 Eh
Nuclear Repulsion 452.92029745 Eh
Electronic Energy -907.46463353 Eh
One Electron Energy -1503.00900324 Eh
Two Electron Energy 595.54436971 Eh
Potential Energy -906.93678937 Eh
Kinetic Energy 452.39245329 Eh
Virial Ratio 2.00475667
Dispersion correction -0.004368712 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.49911 6.05214 0.55303
y -3.09486 2.54119 -0.55367
z -0.00018 0.00014 -0.00004
μ [Debye] 1.98911

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -454.54433608 Eh
Nuclear Repulsion 452.92029745 Eh
Zero point vibrational energy 0.12970353 Eh
Dispersion correction -0.004368712 Eh

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