GENERAL INFO

Title: /AAA AAA-H_cc_012_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304315
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 1.503708
N1 H21 1.041340
N1 H22 1.022871
N1 H2 1.018569
C3 C6 1.538150
C3 C5 1.519032
C3 H4 1.085735
C5 H9 1.091946
C5 H8 1.090092
C5 H7 1.090039
C6 N11 1.355308
C6 O10 1.217027
N11 C13 1.465885
N11 H12 1.013011
C13 C16 1.549001
C13 C15 1.519754
C13 H14 1.089017
C15 H17 1.090155
C15 H19 1.089729
C15 H18 1.087230
C16 N23 1.346332
C16 O20 1.239313
N23 C25 1.474278
N23 H24 1.010139
C25 C28 1.527271
C25 C27 1.518806
C25 H26 1.092333
C27 H29 1.090314
C27 H31 1.090171
C27 H30 1.084561
C28 O33 1.340835
C28 O32 1.201994
O33 H34 0.968444

Total SCF energy

Value Units
Total Energy -819.33187782 Eh
Nuclear Repulsion 1285.68048172 Eh
Electronic Energy -2105.01235954 Eh
One Electron Energy -3651.97921028 Eh
Two Electron Energy 1546.96685073 Eh
Potential Energy -1634.57561375 Eh
Kinetic Energy 815.24373593 Eh
Virial Ratio 2.00501463
Dispersion correction -0.066525231 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.28818 1.19473 -2.09345
y 6.41564 -4.96230 1.45334
z 4.28590 -5.33787 -1.05197
μ [Debye] 7.00789

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.33187782 Eh
Final Single Point Energy -819.40346205
Nuclear Repulsion 1285.68048172 Eh
Zero point vibrational energy 0.29512321 Eh
Dispersion correction -0.066525231 Eh
Total enthalpy -819.08879103 Eh
Final Gibbs free energy -819.14571284 Eh

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