GENERAL INFO

Title: /AAA AAA-H_cc_004_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304323
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 1.504438
N1 H22 1.069765
N1 H2 1.017015
N1 H21 1.016807
C3 C6 1.552318
C3 C5 1.522657
C3 H4 1.089100
C5 H7 1.092040
C5 H9 1.091492
C5 H8 1.087037
C6 N11 1.323957
C6 O10 1.233226
N11 C13 1.455712
N11 H12 1.014094
C13 C16 1.532905
C13 C15 1.531950
C13 H14 1.083923
C15 H18 1.090618
C15 H19 1.090455
C15 H17 1.089742
C16 N23 1.362403
C16 O20 1.213619
N23 C25 1.462741
N23 H24 1.009161
C25 C28 1.531342
C25 C27 1.523472
C25 H26 1.090787
C27 H29 1.090514
C27 H30 1.090189
C27 H31 1.090023
C28 O33 1.333192
C28 O32 1.207049
O33 H34 0.967332

Total SCF energy

Value Units
Total Energy -819.33614382 Eh
Nuclear Repulsion 1238.79003658 Eh
Electronic Energy -2058.12618041 Eh
One Electron Energy -3558.78036466 Eh
Two Electron Energy 1500.65418425 Eh
Potential Energy -1634.55800426 Eh
Kinetic Energy 815.22186044 Eh
Virial Ratio 2.00504683
Dispersion correction -0.064569846 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.41468 3.26386 -2.15083
y -8.77954 6.06224 -2.71730
z 2.11534 -0.65657 1.45877
μ [Debye] 9.55723

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.33614382 Eh
Final Single Point Energy -819.40432923
Nuclear Repulsion 1238.79003658 Eh
Zero point vibrational energy 0.29329024 Eh
Dispersion correction -0.064569846 Eh
Total enthalpy -819.09208265 Eh
Final Gibbs free energy -819.15028441 Eh

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