GENERAL INFO

Title: /Principal_dataset/3n 3n-f-anion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328593
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C10H8N6O2S2
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 C16 1.791225
S2 C14 1.792527
N3 H21 1.008609
N3 C17 1.395924
N3 H22 1.029012
N4 H23 1.033191
N4 C11 1.390686
N4 H24 1.008912
O5 C20 1.271993
O6 C10 1.272499
C7 H25 1.093588
C7 C9 1.525230
C7 C19 1.527859
C7 C8 1.538734
C8 H26 1.089100
C8 H27 1.098688
C8 H28 1.097613
C9 C10 1.440333
C9 C11 1.387199
C10 N12 1.370561
C11 N13 1.347969
N12 C14 1.329185
N13 C14 1.341887
N15 C16 1.343020
N15 C17 1.345540
C16 N18 1.328102
C17 C19 1.389169
N18 C20 1.371577
C19 C20 1.437176

Total SCF energy

Value Units
Total Energy -1660.07480782 Eh
Nuclear Repulsion 1744.32956920 Eh
Electronic Energy -3404.40437702 Eh
One Electron Energy -5824.76135111 Eh
Two Electron Energy 2420.35697409 Eh
Potential Energy -3315.53979867 Eh
Kinetic Energy 1655.46499085 Eh
Virial Ratio 2.00278461

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 2.96502 -2.11730 0.84772
y -0.47052 0.05549 -0.41504
z 9.39798 -6.80960 2.58838
μ [Debye] 7.00293

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1660.07480782 Eh
Final Single Point Energy -1660.12373839
Nuclear Repulsion 1744.3295692 Eh

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