GENERAL INFO

Title: /high-field_APCI RDX_deprotonate_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495043
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C3H5N6O6
Calculation type: Geometry optimization
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 1.215764
O2 N11 1.227758
O3 N12 1.212006
O4 N10 1.210547
O5 N11 1.258558
O6 N12 1.213709
N7 C14 1.467406
N7 N10 1.362373
N7 C13 1.401182
N8 C13 1.259597
N8 C15 1.446397
N9 C15 1.462856
N9 C14 1.442051
N9 N12 1.384916
C13 H16 1.081446
C14 H17 1.080514
C14 H18 1.105032
C15 H20 1.098304
C15 H19 1.083322

Total SCF energy

Value Units
Total Energy -896.94952660185004 Eh
Nuclear Repulsion 1109.26260918058574 Eh
Electronic Energy -2006.21212991106268 Eh
One Electron Energy -3446.21961429071007 Eh
Two Electron Energy 1440.00748437964739 Eh
Potential Energy -1790.85760397272111 Eh
Kinetic Energy 893.90807737087107 Eh
Virial Ratio 2.00340241833358

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -896.9495266 Eh
Dispersion correction -0.00906364 Eh
Final Single Point Energy -897.04341741 Eh
Nuclear Repulsion 1109.26260918 Eh

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