GENERAL INFO

Title: DEMETON_SME_SULF_7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285654
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 1.802359
S1 C10 1.774365
S1 O4 1.434978
S1 O5 1.434270
S2 P3 2.013907
S2 C11 1.835188
P3 O8 1.558436
P3 O7 1.544136
P3 O6 1.538318
O6 C13 1.458658
O7 C14 1.455006
O8 H30 0.962324
C9 C11 1.520568
C9 H16 1.089727
C9 H15 1.089637
C10 C12 1.523701
C10 H17 1.090527
C10 H18 1.090511
C11 H19 1.088633
C11 H20 1.087147
C12 H23 1.088487
C12 H22 1.088485
C12 H21 1.088396
C13 H24 1.087501
C13 H25 1.086170
C13 H26 1.083878
C14 H27 1.087844
C14 H28 1.086961
C14 H29 1.084148

Total SCF energy

Value Units
Total Energy -1752.08221120 Eh
Nuclear Repulsion 1427.59319512 Eh
Electronic Energy -3179.67540632 Eh
One Electron Energy -5232.17411589 Eh
Two Electron Energy 2052.49870957 Eh
Potential Energy -3499.52164109 Eh
Kinetic Energy 1747.43942989 Eh
Virial Ratio 2.00265691
Dispersion correction -0.012448579 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.16834 10.70913 3.54079
y -0.70462 -0.59485 -1.29947
z -3.81970 3.85170 0.03200
μ [Debye] 9.58726

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1752.0822112 Eh
Final Single Point Energy -1752.09466795
Nuclear Repulsion 1427.59319512 Eh
Zero point vibrational energy 0.24046889 Eh
Dispersion correction -0.012448579 Eh
Total enthalpy -1751.83390984 Eh
Final Gibbs free energy -1751.90082303 Eh

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