GENERAL INFO

Title: Thiosultap-sodium_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343228
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 1.816551
S1 S3 2.077713
S2 S4 2.094823
S2 C14 1.822402
S3 O8 1.430532
S3 O7 1.462579
S3 O5 1.578435
S4 O9 1.462862
S4 O10 1.429716
S4 O6 1.572363
O5 H28 0.992777
O6 H29 0.991957
N11 C12 1.446563
N11 C15 1.440803
N11 C16 1.446538
C12 H17 1.085966
C12 C13 1.534208
C12 C14 1.538560
C13 H19 1.092123
C13 H18 1.088987
C14 H20 1.088544
C14 H21 1.093415
C15 H22 1.100845
C15 H24 1.091064
C15 H23 1.090787
C16 H27 1.097693
C16 H25 1.089654
C16 H26 1.091563

Total SCF energy

Value Units
Total Energy -2297.34542633 Eh
Nuclear Repulsion 2001.21264215 Eh
Electronic Energy -4298.55806848 Eh
One Electron Energy -7147.16693528 Eh
Two Electron Energy 2848.60886680 Eh
Potential Energy -4588.72579360 Eh
Kinetic Energy 2291.38036726 Eh
Virial Ratio 2.00260326
Dispersion correction -0.018599849 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.86485 21.75072 -2.11413
y -8.71529 7.67901 -1.03628
z 2.28673 -2.87737 -0.59064
μ [Debye] 6.16995

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2297.34542633 Eh
Final Single Point Energy -2297.36402618
Nuclear Repulsion 2001.21264215 Eh
Dispersion correction -0.018599849 Eh

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