GENERAL INFO

Title: DEMETON_SME_SULF_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285657
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 1.784033
S1 C10 1.764494
S1 O5 1.559163
S1 O4 1.421997
S2 P3 2.091205
S2 C11 1.816787
P3 O6 1.563900
P3 O7 1.561137
P3 O8 1.469080
O5 H30 0.968165
O6 C13 1.439449
O7 C14 1.438275
C9 C11 1.537431
C9 H15 1.090664
C9 H16 1.087920
C10 C12 1.522733
C10 H17 1.093084
C10 H18 1.092470
C11 H19 1.087279
C11 H20 1.085923
C12 H22 1.089414
C12 H23 1.088375
C12 H21 1.088229
C13 H25 1.089413
C13 H24 1.087973
C13 H26 1.084976
C14 H28 1.090057
C14 H27 1.087593
C14 H29 1.085106

Total SCF energy

Value Units
Total Energy -1752.06788201 Eh
Nuclear Repulsion 1517.71536209 Eh
Electronic Energy -3269.78324410 Eh
One Electron Energy -5412.31297443 Eh
Two Electron Energy 2142.52973033 Eh
Potential Energy -3499.49326058 Eh
Kinetic Energy 1747.42537857 Eh
Virial Ratio 2.00265677
Dispersion correction -0.014630868 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.69077 -1.37995 1.31082
y 7.03986 -6.86288 0.17698
z -0.07720 -0.13370 -0.21090
μ [Debye] 3.40453

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1752.06788201 Eh
Final Single Point Energy -1752.08258927
Nuclear Repulsion 1517.71536209 Eh
Zero point vibrational energy 0.24044357 Eh
Dispersion correction -0.014630868 Eh
Total enthalpy -1751.82221465 Eh
Final Gibbs free energy -1751.8878891 Eh

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