GENERAL INFO

Title: /AAA AAA-H_ct_007_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304273
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 1.506334
N1 H2 1.038538
N1 H22 1.021005
N1 H21 1.018124
C3 C6 1.543930
C3 C5 1.514066
C3 H4 1.090005
C5 H7 1.091782
C5 H8 1.089203
C5 H9 1.085489
C6 N11 1.363952
C6 O10 1.214393
N11 C13 1.462951
N11 H12 1.010079
C13 C16 1.534148
C13 C15 1.529724
C13 H14 1.095345
C15 H19 1.092287
C15 H17 1.089195
C15 H18 1.087809
C16 N23 1.339725
C16 O20 1.229950
N23 C25 1.452716
N23 H24 1.005098
C25 C27 1.527750
C25 C28 1.526126
C25 H26 1.093233
C27 H29 1.092465
C27 H31 1.090554
C27 H30 1.087636
C28 O33 1.331828
C28 O32 1.207735
O33 H34 0.966606

Total SCF energy

Value Units
Total Energy -819.34708661 Eh
Nuclear Repulsion 1267.91505027 Eh
Electronic Energy -2087.26213688 Eh
One Electron Energy -3616.88958854 Eh
Two Electron Energy 1529.62745167 Eh
Potential Energy -1634.60665186 Eh
Kinetic Energy 815.25956525 Eh
Virial Ratio 2.00501377
Dispersion correction -0.066396728 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.01861 -1.33913 0.67948
y 6.04194 -6.33965 -0.29772
z 8.90300 -7.80006 1.10294
μ [Debye] 3.37860

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.34708661 Eh
Final Single Point Energy -819.41712845
Nuclear Repulsion 1267.91505027 Eh
Zero point vibrational energy 0.29479553 Eh
Dispersion correction -0.066396728 Eh
Total enthalpy -819.10305442 Eh
Final Gibbs free energy -819.16012837 Eh

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