GENERAL INFO

Title: Thiosultap-sodium_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343220
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H13NO6S4
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C13 1.818933
S1 S3 2.070829
S2 C14 1.823672
S2 S4 2.075515
S3 O5 1.582362
S3 O8 1.441859
S3 O7 1.456954
S4 O9 1.458218
S4 O10 1.440354
S4 O6 1.579543
O5 H28 0.985075
O6 H29 0.983153
N11 C12 1.454155
N11 C16 1.451198
N11 C15 1.452409
C12 C14 1.537305
C12 C13 1.527736
C12 H17 1.085402
C13 H19 1.092215
C13 H18 1.088481
C14 H20 1.089543
C14 H21 1.093350
C15 H24 1.089796
C15 H22 1.090222
C15 H23 1.097456
C16 H26 1.097950
C16 H27 1.090424
C16 H25 1.090135

Solvation input

CPCM Dielectric -0.03845890Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2297.37250692 Eh
Nuclear Repulsion 1991.84788586 Eh
Electronic Energy -4289.22039278 Eh
One Electron Energy -7128.29006196 Eh
Two Electron Energy 2839.06966918 Eh
Potential Energy -4588.66022756 Eh
Kinetic Energy 2291.28772063 Eh
Virial Ratio 2.00265562
Dispersion correction -0.018236604 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.60068 19.83225 -2.76843
y -12.31088 10.38320 -1.92768
z 2.72159 -3.72796 -1.00637
μ [Debye] 8.94805

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2297.37250692 Eh
Final Single Point Energy -2297.39074353
CPCM Dielectric -0.0384589 Eh
Nuclear Repulsion 1991.84788586 Eh
Dispersion correction -0.018236604 Eh

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