GENERAL INFO

Title: CAFFEINE_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285426
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C8H11N4O2
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
O1 C9 1.205037
O2 C10 1.197542
N3 C12 1.457494
N3 C10 1.412459
N3 C8 1.344846
N4 C13 1.465089
N4 C7 1.381403
N4 C11 1.313229
N5 C14 1.467425
N5 C10 1.396605
N5 C9 1.395209
N6 C8 1.369185
N6 C11 1.348809
N6 H25 1.007252
C7 C9 1.449953
C7 C8 1.359314
C11 H15 1.077004
C12 H16 1.090410
C12 H18 1.090410
C12 H17 1.085110
C13 H19 1.086153
C13 H21 1.086132
C13 H20 1.086131
C14 H23 1.086930
C14 H24 1.086926
C14 H22 1.083896

Total SCF energy

Value Units
Total Energy -680.81071112 Eh
Nuclear Repulsion 950.41427760 Eh
Electronic Energy -1631.22498872 Eh
One Electron Energy -2794.76040172 Eh
Two Electron Energy 1163.53541301 Eh
Potential Energy -1358.78425127 Eh
Kinetic Energy 677.97354016 Eh
Virial Ratio 2.00418478
Dispersion correction -0.009859663 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.64948 -0.36441 -3.01389
y 1.86780 0.58951 2.45731
z -0.00014 -0.00003 -0.00016
μ [Debye] 9.88425

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -680.81071112 Eh
Final Single Point Energy -680.82058262
Nuclear Repulsion 950.4142776 Eh
Zero point vibrational energy 0.20400549 Eh
Dispersion correction -0.009859663 Eh
Total enthalpy -680.60265555 Eh
Final Gibbs free energy -680.65507211 Eh

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