GENERAL INFO

Title: /Principal_dataset/3n 3n-f-anion_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328580
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 1.749206
S2 C14 1.748963
N3 H21 1.007018
N3 C17 1.371366
N3 H22 1.018278
N4 H23 1.023149
N4 C11 1.365304
N4 H24 1.006878
O5 C20 1.286610
O6 C10 1.288401
C7 C9 1.516086
C7 H25 1.092725
C7 C19 1.519196
C7 C8 1.530850
C8 H27 1.094066
C8 H26 1.088311
C8 H28 1.094297
C9 C11 1.393564
C9 C10 1.418642
C10 N12 1.359052
C11 N13 1.346536
N12 C14 1.337854
N13 C14 1.341964
N15 C16 1.342685
N15 C17 1.344141
C16 N18 1.336674
C17 C19 1.395043
N18 C20 1.360413
C19 C20 1.417604

Solvation input

CPCM Dielectric -0.91470853Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1660.95821450 Eh
Nuclear Repulsion 1757.93479576 Eh
Electronic Energy -3418.89301027 Eh
One Electron Energy -5857.12916451 Eh
Two Electron Energy 2438.23615424 Eh
Potential Energy -3316.88585085 Eh
Kinetic Energy 1655.92763635 Eh
Virial Ratio 2.00303792

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 3.18071 -2.15665 1.02406
y -0.57457 0.15529 -0.41928
z 10.57577 -7.52391 3.05186
μ [Debye] 8.25139

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1660.9582145 Eh
Final Single Point Energy -1661.00612084
CPCM Dielectric -0.91470853 Eh
Nuclear Repulsion 1757.93479576 Eh

Report data Creative Commons License
This HTML file Creative Commons License