GENERAL INFO

Title: DEMETON_SME_SULF_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285660
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 1.789794
S1 C10 1.769520
S1 O5 1.458058
S1 O4 1.433696
S2 P3 2.049072
S2 C11 1.829873
P3 O7 1.546035
P3 O6 1.542653
P3 O8 1.536696
O6 C13 1.453583
O7 C14 1.447310
O8 H30 1.003220
C9 C11 1.523021
C9 H16 1.091682
C9 H15 1.089375
C10 C12 1.523130
C10 H18 1.091365
C10 H17 1.090346
C11 H20 1.089191
C11 H19 1.087263
C12 H23 1.088469
C12 H22 1.088216
C12 H21 1.088199
C13 H24 1.087858
C13 H25 1.087017
C13 H26 1.084043
C14 H27 1.088664
C14 H28 1.086743
C14 H29 1.084224

Total SCF energy

Value Units
Total Energy -1752.10210507 Eh
Nuclear Repulsion 1548.17306451 Eh
Electronic Energy -3300.27516958 Eh
One Electron Energy -5472.76644478 Eh
Two Electron Energy 2172.49127520 Eh
Potential Energy -3499.54771387 Eh
Kinetic Energy 1747.44560879 Eh
Virial Ratio 2.00266474
Dispersion correction -0.014983712 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.58647 -9.43499 0.15148
y 4.04781 -4.61937 -0.57156
z -0.46316 0.14051 -0.32265
μ [Debye] 1.71214

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1752.10210507 Eh
Final Single Point Energy -1752.1171144
Nuclear Repulsion 1548.17306451 Eh
Zero point vibrational energy 0.24115844 Eh
Dispersion correction -0.014983712 Eh
Total enthalpy -1751.85686168 Eh
Final Gibbs free energy -1751.92022786 Eh

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