GENERAL INFO

Title: /AAA AAA-H_tc_009_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304233
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 1.503229
N1 H21 1.063287
N1 H22 1.017818
N1 H2 1.017301
C3 C6 1.552659
C3 C5 1.522439
C3 H4 1.090119
C5 H7 1.092404
C5 H9 1.091228
C5 H8 1.089313
C6 N11 1.325963
C6 O10 1.229462
N11 C13 1.481083
N11 H12 1.008406
C13 C16 1.542876
C13 C15 1.524030
C13 H14 1.089830
C15 H19 1.091022
C15 H17 1.090141
C15 H18 1.085202
C16 N23 1.361845
C16 O20 1.213492
N23 C25 1.448886
N23 H24 1.010400
C25 C27 1.529819
C25 C28 1.527244
C25 H26 1.085700
C27 H29 1.091652
C27 H31 1.090920
C27 H30 1.090395
C28 O33 1.340916
C28 O32 1.200888
O33 H34 0.966794

Total SCF energy

Value Units
Total Energy -819.32454909 Eh
Nuclear Repulsion 1224.19499087 Eh
Electronic Energy -2043.51953996 Eh
One Electron Energy -3530.15694094 Eh
Two Electron Energy 1486.63740098 Eh
Potential Energy -1634.53985522 Eh
Kinetic Energy 815.21530613 Eh
Virial Ratio 2.00504068
Dispersion correction -0.062138469 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -15.39360 9.94119 -5.45242
y -3.53675 1.59111 -1.94564
z -2.64490 1.42033 -1.22457
μ [Debye] 15.04047

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.32454909 Eh
Final Single Point Energy -819.3910731
Nuclear Repulsion 1224.19499087 Eh
Zero point vibrational energy 0.29317601 Eh
Dispersion correction -0.062138469 Eh
Total enthalpy -819.07777925 Eh
Final Gibbs free energy -819.1365556 Eh

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