GENERAL INFO

Title: GUANINE_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285958
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 1.382015
N1 C2 1.336951
N1 H16 1.008509
C2 N4 1.318022
C2 H3 1.077198
N4 C5 1.378295
N4 H17 1.009327
C5 C6 1.438296
C5 C15 1.369758
C6 N8 1.409716
C6 O7 1.200281
N8 C10 1.370985
N8 H9 1.009773
C10 N11 1.333511
C10 N14 1.318211
N11 H13 1.004132
N11 H12 1.002333
N14 C15 1.330767

Total SCF energy

Value Units
Total Energy -543.00028403 Eh
Nuclear Repulsion 609.41473956 Eh
Electronic Energy -1152.41502358 Eh
One Electron Energy -1932.27064349 Eh
Two Electron Energy 779.85561990 Eh
Potential Energy -1083.41577785 Eh
Kinetic Energy 540.41549383 Eh
Virial Ratio 2.00478297
Dispersion correction -0.005063189 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.97798 1.96957 0.99159
y -2.74868 1.22538 -1.52330
z 0.00063 -0.00022 0.00041
μ [Debye] 4.61999

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -543.00028403 Eh
Final Single Point Energy -543.00711368
Nuclear Repulsion 609.41473956 Eh
Zero point vibrational energy 0.13232116 Eh
Dispersion correction -0.005063189 Eh
Total enthalpy -542.86552447 Eh
Final Gibbs free energy -542.90788557 Eh

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