GENERAL INFO

Title: /AAA AAA-H_ct_022_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304258
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 1.505792
N1 H2 1.032135
N1 H22 1.024528
N1 H21 1.017553
C3 C6 1.544150
C3 C5 1.512821
C3 H4 1.091552
C5 H9 1.092389
C5 H8 1.088518
C5 H7 1.087081
C6 N11 1.363850
C6 O10 1.217885
N11 C13 1.464438
N11 H12 1.010829
C13 C16 1.534678
C13 C15 1.532980
C13 H14 1.092903
C15 H19 1.090726
C15 H17 1.089471
C15 H18 1.086421
C16 N23 1.335142
C16 O20 1.230962
N23 C25 1.463655
N23 H24 1.005117
C25 C28 1.530870
C25 C27 1.520986
C25 H26 1.092821
C27 H31 1.090444
C27 H29 1.089376
C27 H30 1.088618
C28 O33 1.344615
C28 O32 1.197082
O33 H34 0.966409

Total SCF energy

Value Units
Total Energy -819.33770018 Eh
Nuclear Repulsion 1255.88615378 Eh
Electronic Energy -2075.22385396 Eh
One Electron Energy -3593.17460923 Eh
Two Electron Energy 1517.95075526 Eh
Potential Energy -1634.58290632 Eh
Kinetic Energy 815.24520613 Eh
Virial Ratio 2.00501995
Dispersion correction -0.064518225 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.54739 3.98719 -1.56020
y 5.02535 -4.82118 0.20417
z 12.79307 -11.46498 1.32809
μ [Debye] 5.23371

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.33770018 Eh
Final Single Point Energy -819.40591413
Nuclear Repulsion 1255.88615378 Eh
Zero point vibrational energy 0.29458777 Eh
Dispersion correction -0.064518225 Eh
Total enthalpy -819.09188571 Eh
Final Gibbs free energy -819.14950074 Eh

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