GENERAL INFO

Title: GUANINE_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285956
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 1.382599
N1 C15 1.350322
N1 H17 1.005758
C2 N4 1.293712
C2 H3 1.078680
N4 C5 1.368217
C5 C6 1.442867
C5 C15 1.366674
C6 N8 1.465044
C6 O7 1.186451
N8 C10 1.330030
N8 H9 1.010827
C10 N14 1.342288
C10 N11 1.329371
N11 H12 1.004658
N11 H13 1.004220
N14 C15 1.384984
N14 H16 1.006080

Total SCF energy

Value Units
Total Energy -542.97305970 Eh
Nuclear Repulsion 607.19589488 Eh
Electronic Energy -1150.16895459 Eh
One Electron Energy -1927.47619794 Eh
Two Electron Energy 777.30724336 Eh
Potential Energy -1083.35608382 Eh
Kinetic Energy 540.38302411 Eh
Virial Ratio 2.00479296
Dispersion correction -0.005019699 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -4.30659 1.62925 -2.67735
y -6.15567 2.31632 -3.83935
z 0.00038 -0.00015 0.00023
μ [Debye] 11.89736

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -542.9730597 Eh
Final Single Point Energy -542.97991897
Nuclear Repulsion 607.19589488 Eh
Zero point vibrational energy 0.13094385 Eh
Dispersion correction -0.005019699 Eh
Total enthalpy -542.83926919 Eh
Final Gibbs free energy -542.88241767 Eh

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