GENERAL INFO

Title: /AAA AAA-H_tt_001_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304192
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C9H18N3O4
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ 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 C3 1.513949
N1 H21 1.043051
N1 H2 1.022136
N1 H22 1.017954
C3 C6 1.539393
C3 C5 1.514966
C3 H4 1.089723
C5 H9 1.092446
C5 H7 1.091334
C5 H8 1.090745
C6 N11 1.353776
C6 O10 1.214583
N11 C13 1.454316
N11 H12 1.006750
C13 C16 1.545414
C13 C15 1.525636
C13 H14 1.090415
C15 H18 1.092660
C15 H17 1.089796
C15 H19 1.089276
C16 N23 1.332130
C16 O20 1.235715
N23 C25 1.455740
N23 H24 1.006219
C25 C27 1.526067
C25 C28 1.525211
C25 H26 1.089816
C27 H29 1.092243
C27 H31 1.090886
C27 H30 1.089067
C28 O33 1.347099
C28 O32 1.197490
O33 H34 0.966585

Total SCF energy

Value Units
Total Energy -819.35277942 Eh
Nuclear Repulsion 1232.70481912 Eh
Electronic Energy -2052.05759854 Eh
One Electron Energy -3547.14373243 Eh
Two Electron Energy 1495.08613389 Eh
Potential Energy -1634.60749937 Eh
Kinetic Energy 815.25471994 Eh
Virial Ratio 2.00502672
Dispersion correction -0.063070719 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.09084 2.25673 1.16588
y -2.66136 0.92252 -1.73884
z -5.78695 4.03847 -1.74848
μ [Debye] 6.93312

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.35277942 Eh
Final Single Point Energy -819.4199017
Nuclear Repulsion 1232.70481912 Eh
Zero point vibrational energy 0.29405166 Eh
Dispersion correction -0.063070719 Eh
Total enthalpy -819.10576703 Eh
Final Gibbs free energy -819.16381431 Eh

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