GENERAL INFO

Title: /AAA AAA-H_tt_006_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304187
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 1.501376
N1 H22 1.037943
N1 H2 1.029277
N1 H21 1.017431
C3 C6 1.538412
C3 C5 1.520612
C3 H4 1.090202
C5 H7 1.091601
C5 H9 1.091597
C5 H8 1.090038
C6 N11 1.339830
C6 O10 1.220166
N11 C13 1.471805
N11 H12 1.005935
C13 C16 1.547571
C13 C15 1.521861
C13 H14 1.092899
C15 H17 1.090634
C15 H18 1.088734
C15 H19 1.087939
C16 N23 1.361869
C16 O20 1.208157
N23 C25 1.449463
N23 H24 1.002181
C25 C27 1.538398
C25 C28 1.515583
C25 H26 1.092512
C27 H29 1.091490
C27 H30 1.090006
C27 H31 1.085829
C28 O33 1.319518
C28 O32 1.222530
O33 H34 0.967447

Total SCF energy

Value Units
Total Energy -819.35028278 Eh
Nuclear Repulsion 1258.06896023 Eh
Electronic Energy -2077.41924301 Eh
One Electron Energy -3597.61426148 Eh
Two Electron Energy 1520.19501848 Eh
Potential Energy -1634.60275501 Eh
Kinetic Energy 815.25247223 Eh
Virial Ratio 2.00502643
Dispersion correction -0.064331844 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.88176 -1.91484 1.96692
y -5.07011 1.01909 -4.05102
z 9.43696 -9.05032 0.38663
μ [Debye] 11.48855

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.35028278 Eh
Final Single Point Energy -819.41868334
Nuclear Repulsion 1258.06896023 Eh
Zero point vibrational energy 0.29393201 Eh
Dispersion correction -0.064331844 Eh
Total enthalpy -819.10484756 Eh
Final Gibbs free energy -819.16247706 Eh

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