GENERAL INFO

Title: /high-field_APCI RDX_deprotonate_C2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495044
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C3H5N6O6
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 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
O1 N10 1.229308
O2 N11 1.221889
O3 N12 1.213921
O4 N10 1.247058
O5 N11 1.205189
O6 N12 1.210439
N7 C14 1.450136
N7 N10 1.309956
N7 C13 1.466596
N8 C15 1.444437
N8 C13 1.423283
N8 N11 1.439141
N9 C15 1.474762
N9 C14 1.447048
N9 N12 1.379633
C13 H16 1.079957
C14 H18 1.093209
C14 H17 1.082204
C15 H19 1.083612
C15 H20 1.085437

Total SCF energy

Value Units
Total Energy -896.94820051942156 Eh
Nuclear Repulsion 1105.80485546681166 Eh
Electronic Energy -2002.75305767781515 Eh
One Electron Energy -3439.22274460468770 Eh
Two Electron Energy 1436.46968692687255 Eh
Potential Energy -1790.79909379221385 Eh
Kinetic Energy 893.85089327279229 Eh
Virial Ratio 2.00346512742778

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -1.491164203 0.789786615 -0.701377588
y -2.341775733 0.687273029 -1.654502703
z -1.494609321 0.288351623 -1.206257698
μ [Debye] 5.501314915

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -896.94820052 Eh
Dispersion correction -0.00949709 Eh
Final Single Point Energy -896.96782981 Eh
Nuclear Repulsion 1105.80485547 Eh
Zero point vibrational energy 0.13048936 Eh
Total enthalpy -896.82385426 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01740572 Eh
Rotational entropy 0.01512691 Eh
Translational entropy 0.01999503 Eh
Final entropy 0.05252766 Eh
Final Gibbs free energy -896.87638192 Eh

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