GENERAL INFO

Title: TIOXOLONE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285756
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C7H5O3S
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 S14 1.748048
C1 C6 1.390945
C1 C2 1.378952
C2 O13 1.394663
C2 C3 1.374579
C3 C4 1.392894
C3 H8 1.081480
C4 C5 1.405602
C4 O11 1.335454
C5 C6 1.375133
C5 H9 1.081175
C6 H10 1.081168
C7 S14 1.685639
C7 O13 1.296824
C7 O15 1.285087
O11 H12 0.959079
O15 H16 0.967985

Total SCF energy

Value Units
Total Energy -893.41712197 Eh
Nuclear Repulsion 675.95919678 Eh
Electronic Energy -1569.37631875 Eh
One Electron Energy -2550.84818111 Eh
Two Electron Energy 981.47186236 Eh
Potential Energy -1783.83051745 Eh
Kinetic Energy 890.41339548 Eh
Virial Ratio 2.00337341
Dispersion correction -0.004874204 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.67966 -6.81741 -1.13775
y -1.48467 0.48339 -1.00128
z 0.00040 -0.00063 -0.00023
μ [Debye] 3.85235

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -893.41712197 Eh
Final Single Point Energy -893.42397989
Nuclear Repulsion 675.95919678 Eh
Zero point vibrational energy 0.11315002 Eh
Dispersion correction -0.004874204 Eh
Total enthalpy -893.30142199 Eh
Final Gibbs free energy -893.34432764 Eh

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