GENERAL INFO

Title: /AAA AAA-H_cc_044_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304285
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 1.501669
N1 H21 1.039526
N1 H22 1.023667
N1 H2 1.017734
C3 C6 1.536808
C3 C5 1.518890
C3 H4 1.085344
C5 H9 1.091881
C5 H8 1.090183
C5 H7 1.090166
C6 N11 1.357341
C6 O10 1.215113
N11 C13 1.461802
N11 H12 1.011752
C13 C16 1.549009
C13 C15 1.521264
C13 H14 1.090429
C15 H17 1.090119
C15 H18 1.089440
C15 H19 1.089322
C16 N23 1.331955
C16 O20 1.239892
N23 C25 1.456213
N23 H24 1.015647
C25 C27 1.532238
C25 C28 1.525778
C25 H26 1.086353
C27 H29 1.091198
C27 H31 1.090200
C27 H30 1.089545
C28 O33 1.333784
C28 O32 1.201196
O33 H34 0.967448

Total SCF energy

Value Units
Total Energy -819.34937029 Eh
Nuclear Repulsion 1208.77341397 Eh
Electronic Energy -2028.12278427 Eh
One Electron Energy -3498.71414576 Eh
Two Electron Energy 1470.59136149 Eh
Potential Energy -1635.28444730 Eh
Kinetic Energy 815.93507700 Eh
Virial Ratio 2.00418452
Dispersion correction -0.062850485 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.94752 -7.83888 2.10864
y 6.30761 -5.48753 0.82009
z -4.00564 4.70703 0.70139
μ [Debye] 6.02082

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.34937029 Eh
Final Single Point Energy -819.41222085
Nuclear Repulsion 1208.77341397 Eh
Zero point vibrational energy 0.29470167 Eh
Dispersion correction -0.062850485 Eh
Total enthalpy -819.09908318 Eh
Final Gibbs free energy -819.16066916 Eh

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