GENERAL INFO

Title: DEMETON_SME_SULF_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285658
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C6H16O5PS2
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
S1 C9 1.777122
S1 C10 1.763705
S1 O4 1.526211
S1 O5 1.420974
S2 P3 2.072128
S2 C11 1.819390
P3 O7 1.620801
P3 O6 1.559805
P3 O8 1.456244
O4 H30 1.031169
O6 C13 1.447071
O7 C14 1.455478
C9 C11 1.527459
C9 H16 1.092981
C9 H15 1.090773
C10 C12 1.523611
C10 H17 1.091895
C10 H18 1.091000
C11 H19 1.090258
C11 H20 1.088474
C12 H23 1.088308
C12 H21 1.088137
C12 H22 1.087802
C13 H25 1.088570
C13 H24 1.087578
C13 H26 1.084662
C14 H27 1.087552
C14 H28 1.086893
C14 H29 1.085508

Total SCF energy

Value Units
Total Energy -1752.07817235 Eh
Nuclear Repulsion 1536.26797878 Eh
Electronic Energy -3288.34615113 Eh
One Electron Energy -5448.83731949 Eh
Two Electron Energy 2160.49116837 Eh
Potential Energy -3499.51197297 Eh
Kinetic Energy 1747.43380063 Eh
Virial Ratio 2.00265782
Dispersion correction -0.014875449 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.93826 -7.75637 2.18190
y 3.17280 -3.70636 -0.53357
z -0.38085 -0.54765 -0.92850
μ [Debye] 6.17792

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1752.07817235 Eh
Final Single Point Energy -1752.09306874
Nuclear Repulsion 1536.26797878 Eh
Zero point vibrational energy 0.24033824 Eh
Dispersion correction -0.014875449 Eh
Total enthalpy -1751.83364342 Eh
Final Gibbs free energy -1751.89711122 Eh

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