GENERAL INFO

Title: /Principal_dataset/3k 3k-f-anion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328668
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H8N6O3S2
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 1.785771
S2 C19 1.787925
H3 C11 1.079502
N4 H26 1.008676
N4 C22 1.393640
N4 H27 1.030541
N5 C16 1.386831
N5 H29 1.008937
N5 H28 1.033865
O6 C25 1.269373
O7 C15 1.272596
C8 C14 1.523683
C8 H30 1.098979
C8 C12 1.496327
C8 C24 1.526531
C9 C10 1.423586
C9 H31 1.082608
C9 C11 1.359593
C10 C12 1.363423
C10 H32 1.076936
C11 O13 1.346161
C12 O13 1.364941
C14 C15 1.435381
C14 C16 1.385775
C15 N17 1.368256
C16 N18 1.345169
N17 C19 1.330741
N18 C19 1.344252
N20 C21 1.344708
N20 C22 1.342984
C21 N23 1.328497
C22 C24 1.390735
N23 C25 1.370634
C24 C25 1.435649

Total SCF energy

Value Units
Total Energy -1849.46748553 Eh
Nuclear Repulsion 2289.53601503 Eh
Electronic Energy -4139.00350056 Eh
One Electron Energy -7176.97940032 Eh
Two Electron Energy 3037.97589977 Eh
Potential Energy -3693.54910919 Eh
Kinetic Energy 1844.08162366 Eh
Virial Ratio 2.00292062

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 4.97076 -2.75791 2.21286
y 0.88714 -0.53472 0.35242
z 9.41221 -3.88655 5.52567
μ [Debye] 15.15601

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1849.46748553 Eh
Final Single Point Energy -1849.52687655
Nuclear Repulsion 2289.53601503 Eh

Report data Creative Commons License
This HTML file Creative Commons License