GENERAL INFO

Title: /Principal_dataset/3i 3i-f-anion_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328721
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 1.747727
S2 C19 1.746853
H3 C11 1.080739
N4 H26 1.007010
N4 H27 1.019085
N4 C22 1.370122
N5 H28 1.026009
N5 C16 1.358417
N5 H29 1.006522
O6 C25 1.283077
O7 C15 1.286528
C8 C14 1.513314
C8 H30 1.095192
C8 C24 1.515609
C8 C12 1.504365
C9 C10 1.418758
C9 C11 1.363641
C9 H31 1.083476
C10 H32 1.082974
C10 C12 1.366379
C11 S13 1.710615
C12 S13 1.718693
C14 C16 1.394471
C14 C15 1.418570
C15 N17 1.357641
C16 N18 1.346254
N17 C19 1.338921
N18 C19 1.342607
N20 C22 1.342670
N20 C21 1.343588
C21 N23 1.336970
C22 C24 1.395956
N23 C25 1.360105
C24 C25 1.419336

Solvation input

CPCM Dielectric -0.91212141Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
H 1.2000
N 1.8900
O 1.5200
C 1.8500

Total SCF energy

Value Units
Total Energy -2173.19785590 Eh
Nuclear Repulsion 2434.30712462 Eh
Electronic Energy -4607.50498052 Eh
One Electron Energy -7922.55181617 Eh
Two Electron Energy 3315.04683565 Eh
Potential Energy -4339.77851091 Eh
Kinetic Energy 2166.58065501 Eh
Virial Ratio 2.00305421

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 5.95378 -3.30759 2.64618
y -0.18262 1.02830 0.84567
z 8.77005 -0.86612 7.90393
μ [Debye] 21.29498

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2173.1978559 Eh
Final Single Point Energy -2173.3085828
CPCM Dielectric -0.91212141 Eh
Nuclear Repulsion 2434.30712462 Eh

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