GENERAL INFO

Title: GUANINE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285957
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C5H6N5O
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 C15 1.338154
N1 C2 1.321783
C2 N4 1.346442
C2 H3 1.078628
N4 C5 1.371108
N4 H16 1.006879
C5 C6 1.429883
C5 C15 1.367161
C6 N8 1.446886
C6 O7 1.193581
N8 C10 1.340287
N8 H9 1.010406
C10 N14 1.333672
C10 N11 1.328766
N11 H13 1.004523
N11 H12 1.004343
N14 C15 1.386695
N14 H17 1.008456

Total SCF energy

Value Units
Total Energy -542.99316161 Eh
Nuclear Repulsion 608.66831253 Eh
Electronic Energy -1151.66147415 Eh
One Electron Energy -1930.36017385 Eh
Two Electron Energy 778.69869971 Eh
Potential Energy -1083.39724363 Eh
Kinetic Energy 540.40408202 Eh
Virial Ratio 2.00479101
Dispersion correction -0.005057144 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.54126 1.59119 -1.95006
y -2.49188 1.35786 -1.13402
z 0.00022 -0.00002 0.00019
μ [Debye] 5.73385

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -542.99316161 Eh
Final Single Point Energy -543.00002831
Nuclear Repulsion 608.66831253 Eh
Zero point vibrational energy 0.1318541 Eh
Dispersion correction -0.005057144 Eh
Total enthalpy -542.85872564 Eh
Final Gibbs free energy -542.9013932 Eh

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