GENERAL INFO

Title: Thiosultap-sodium_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343221
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 1.820437
S1 S3 2.066815
S2 S4 2.079720
S2 C14 1.822494
S3 O5 1.579045
S3 O7 1.459698
S3 O8 1.440450
S4 O9 1.459985
S4 O10 1.440137
S4 O6 1.575908
O5 H28 0.989482
O6 H29 0.988584
N11 C15 1.449939
N11 C12 1.453616
N11 C16 1.450925
C12 H17 1.086825
C12 C13 1.536673
C12 C14 1.535435
C13 H19 1.092538
C13 H18 1.088962
C14 H20 1.087956
C14 H21 1.092646
C15 H23 1.090716
C15 H24 1.089576
C15 H22 1.098461
C16 H26 1.091195
C16 H27 1.097905
C16 H25 1.089949

Solvation input

CPCM Dielectric -0.03592871Eh

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 -2297.37058124 Eh
Nuclear Repulsion 1998.32831996 Eh
Electronic Energy -4295.69890120 Eh
One Electron Energy -7141.07858613 Eh
Two Electron Energy 2845.37968493 Eh
Potential Energy -4588.67309597 Eh
Kinetic Energy 2291.30251473 Eh
Virial Ratio 2.00264830
Dispersion correction -0.018370475 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.32930 21.21429 -3.11501
y -8.85239 7.52264 -1.32975
z 1.99269 -3.05610 -1.06341
μ [Debye] 9.02333

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2297.37058124 Eh
Final Single Point Energy -2297.38895171
CPCM Dielectric -0.03592871 Eh
Nuclear Repulsion 1998.32831996 Eh
Dispersion correction -0.018370475 Eh

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