GENERAL INFO

Title: /AAA AAA-H_tc_022_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304222
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 1.503206
N1 H2 1.066861
N1 H21 1.017492
N1 H22 1.016847
C3 C6 1.549673
C3 C5 1.521602
C3 H4 1.090151
C5 H7 1.092410
C5 H9 1.091254
C5 H8 1.089173
C6 N11 1.324175
C6 O10 1.229432
N11 C13 1.470822
N11 H12 1.011685
C13 C16 1.543028
C13 C15 1.521417
C13 H14 1.090524
C15 H17 1.091268
C15 H19 1.088602
C15 H18 1.086552
C16 N23 1.373443
C16 O20 1.208774
N23 C25 1.457299
N23 H24 1.008664
C25 C28 1.528017
C25 C27 1.524687
C25 H26 1.092488
C27 H30 1.090676
C27 H31 1.090176
C27 H29 1.087887
C28 O33 1.330625
C28 O32 1.210110
O33 H34 0.967670

Total SCF energy

Value Units
Total Energy -819.32976123 Eh
Nuclear Repulsion 1247.22007494 Eh
Electronic Energy -2066.54983617 Eh
One Electron Energy -3576.03723641 Eh
Two Electron Energy 1509.48740025 Eh
Potential Energy -1634.55077832 Eh
Kinetic Energy 815.22101709 Eh
Virial Ratio 2.00504004
Dispersion correction -0.064132629 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -12.41559 8.79117 -3.62443
y -5.87017 3.08800 -2.78217
z -0.95313 1.23744 0.28432
μ [Debye] 11.63626

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.32976123 Eh
Final Single Point Energy -819.39813464
Nuclear Repulsion 1247.22007494 Eh
Zero point vibrational energy 0.29307633 Eh
Dispersion correction -0.064132629 Eh
Total enthalpy -819.08513371 Eh
Final Gibbs free energy -819.1431623 Eh

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