GENERAL INFO

Title: GUANINE_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285955
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 C2 1.385640
N1 C14 1.350319
N1 H16 1.006833
C2 N4 1.292013
C2 H3 1.079500
N4 C5 1.377643
C5 C14 1.402463
C5 C6 1.369492
C6 N8 1.358337
C6 O7 1.305176
O7 H17 0.965996
N8 C9 1.379336
N8 H15 1.010265
C9 N10 1.334111
C9 N13 1.312413
N10 H12 1.004688
N10 H11 1.002457
N13 C14 1.328324

Total SCF energy

Value Units
Total Energy -542.99061185 Eh
Nuclear Repulsion 610.21601336 Eh
Electronic Energy -1153.20662522 Eh
One Electron Energy -1933.63485256 Eh
Two Electron Energy 780.42822735 Eh
Potential Energy -1083.40422679 Eh
Kinetic Energy 540.41361494 Eh
Virial Ratio 2.00476856
Dispersion correction -0.004880388 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.73336 1.50437 -1.22899
y -1.25260 0.96485 -0.28776
z 0.00039 -0.00023 0.00016
μ [Debye] 3.20833

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -542.99061185 Eh
Final Single Point Energy -542.99712053
Nuclear Repulsion 610.21601336 Eh
Zero point vibrational energy 0.1317368 Eh
Dispersion correction -0.004880388 Eh
Total enthalpy -542.85604859 Eh
Final Gibbs free energy -542.89843943 Eh

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