GENERAL INFO

Title: /AAA AAA-H_ct_026_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304254
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 1.509816
N1 H21 1.093871
N1 H2 1.017795
N1 H22 1.017519
C3 C6 1.539578
C3 C5 1.524416
C3 H4 1.087435
C5 H9 1.091998
C5 H8 1.089489
C5 H7 1.088890
C6 N11 1.371319
C6 O10 1.211724
N11 C13 1.458389
N11 H12 1.009678
C13 C15 1.527660
C13 C16 1.527366
C13 H14 1.091257
C15 H19 1.090844
C15 H17 1.089412
C15 H18 1.088369
C16 N23 1.326332
C16 O20 1.241479
N23 C25 1.458902
N23 H24 1.006704
C25 C28 1.526059
C25 C27 1.526017
C25 H26 1.089541
C27 H29 1.092668
C27 H31 1.090579
C27 H30 1.088725
C28 O33 1.349413
C28 O32 1.195777
O33 H34 0.966984

Total SCF energy

Value Units
Total Energy -819.33676156 Eh
Nuclear Repulsion 1200.66411861 Eh
Electronic Energy -2020.00088016 Eh
One Electron Energy -3482.47063021 Eh
Two Electron Energy 1462.46975004 Eh
Potential Energy -1634.55865425 Eh
Kinetic Energy 815.22189270 Eh
Virial Ratio 2.00504754
Dispersion correction -0.062226106 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.54103 -5.26297 1.27807
y -0.38846 0.88193 0.49347
z 6.31060 -4.90900 1.40160
μ [Debye] 4.98183

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.33676156 Eh
Final Single Point Energy -819.40291827
Nuclear Repulsion 1200.66411861 Eh
Zero point vibrational energy 0.2929004 Eh
Dispersion correction -0.062226106 Eh
Total enthalpy -819.08960046 Eh
Final Gibbs free energy -819.14797575 Eh

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