GENERAL INFO

Title: /AAA AAA-H_tc_008_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304234
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 1.513286
N1 H2 1.048097
N1 H21 1.022211
N1 H22 1.017545
C3 C6 1.540872
C3 C5 1.513627
C3 H4 1.090154
C5 H9 1.091767
C5 H7 1.090883
C5 H8 1.090120
C6 N11 1.358954
C6 O10 1.211495
N11 C13 1.460184
N11 H12 1.008058
C13 C16 1.541640
C13 C15 1.529615
C13 H14 1.087500
C15 H19 1.090448
C15 H17 1.089444
C15 H18 1.086083
C16 N23 1.342349
C16 O20 1.233834
N23 C25 1.452370
N23 H24 1.010133
C25 C28 1.533241
C25 C27 1.526276
C25 H26 1.092966
C27 H29 1.092515
C27 H31 1.089880
C27 H30 1.087319
C28 O33 1.334411
C28 O32 1.204012
O33 H34 0.967153

Total SCF energy

Value Units
Total Energy -819.35287957 Eh
Nuclear Repulsion 1225.55285925 Eh
Electronic Energy -2044.90573882 Eh
One Electron Energy -3533.01301507 Eh
Two Electron Energy 1488.10727625 Eh
Potential Energy -1635.28223372 Eh
Kinetic Energy 815.92935415 Eh
Virial Ratio 2.00419586
Dispersion correction -0.063579763 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.88207 -4.25568 1.62638
y 1.44767 -3.06763 -1.61996
z -2.24963 2.30707 0.05743
μ [Debye] 5.83656

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.35287957 Eh
Final Single Point Energy -819.41748723
Nuclear Repulsion 1225.55285925 Eh
Zero point vibrational energy 0.29435031 Eh
Dispersion correction -0.063579763 Eh
Total enthalpy -819.10316512 Eh
Final Gibbs free energy -819.16513947 Eh

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