GENERAL INFO

Title: /Principal_dataset/3i 3i-f-anion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328713
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 C21 1.784535
S2 C19 1.784500
H3 C11 1.082388
N4 H26 1.008273
N4 H27 1.028159
N4 C22 1.392937
N5 C16 1.378213
N5 H29 1.007491
N5 H28 1.034968
O6 C25 1.267813
O7 C15 1.271167
C8 H30 1.098658
C8 C14 1.522035
C8 C24 1.523702
C8 C12 1.504788
C9 C11 1.369706
C9 H31 1.087322
C9 C10 1.415111
C10 H32 1.081648
C10 C12 1.369340
C11 S13 1.716096
C12 S13 1.722951
C14 C15 1.438079
C14 C16 1.391419
C15 N17 1.367151
C16 N18 1.344615
N17 C19 1.331399
N18 C19 1.344991
N20 C22 1.342402
N20 C21 1.345550
C21 N23 1.328804
C22 C24 1.390933
N23 C25 1.370621
C24 C25 1.436276

Total SCF energy

Value Units
Total Energy -2172.37779183 Eh
Nuclear Repulsion 2452.51745266 Eh
Electronic Energy -4624.89524449 Eh
One Electron Energy -7953.10181392 Eh
Two Electron Energy 3328.20656943 Eh
Potential Energy -4339.08564262 Eh
Kinetic Energy 2166.70785078 Eh
Virial Ratio 2.00261685

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 5.87002 -3.98260 1.88742
y 0.16727 0.37658 0.54386
z 8.10899 -2.00267 6.10631
μ [Debye] 16.30424

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2172.37779183 Eh
Final Single Point Energy -2172.44227872
Nuclear Repulsion 2452.51745266 Eh

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