GENERAL INFO

Title: /Principal_dataset/3j 3j-f-anion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328685
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H8N6O2S3
Calculation type: Geometry optimization
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -4

Bond distances

Atom1 Atom2 Distance
S1 C20 1.784766
S2 C18 1.786040
N3 H25 1.008060
N3 C21 1.391352
N3 H26 1.028588
N4 H27 1.031526
N4 C15 1.381011
N4 H28 1.007283
O5 C24 1.269958
O6 C14 1.272226
C7 C13 1.520275
C7 H29 1.099417
C7 C23 1.523062
C7 C11 1.512766
C8 C9 1.359963
C8 H30 1.081550
C8 S10 1.720089
C9 C11 1.428369
C9 H31 1.082684
S10 C12 1.718760
C11 C12 1.363981
C12 H32 1.079857
C13 C14 1.436998
C13 C15 1.388987
C14 N16 1.368070
C15 N17 1.346216
N16 C18 1.331050
N17 C18 1.344045
N19 C20 1.345293
N19 C21 1.343211
C20 N22 1.330331
C21 C23 1.389527
N22 C24 1.369496
C23 C24 1.433289

Total SCF energy

Value Units
Total Energy -2172.37822581 Eh
Nuclear Repulsion 2428.99935735 Eh
Electronic Energy -4601.37758316 Eh
One Electron Energy -7905.80805066 Eh
Two Electron Energy 3304.43046750 Eh
Potential Energy -4339.07337214 Eh
Kinetic Energy 2166.69514632 Eh
Virial Ratio 2.00262293

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 3.57586 -1.16492 2.41093
y -1.01385 1.67169 0.65784
z 5.47075 0.84807 6.31882
μ [Debye] 17.27167

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2172.37822581 Eh
Final Single Point Energy -2172.44328546
Nuclear Repulsion 2428.99935735 Eh

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