GENERAL INFO

Title: DEMETON_SME_SULF_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285656
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 1.808278
S1 C10 1.773299
S1 O4 1.433997
S1 O5 1.432172
S2 P3 2.243694
S2 C11 1.819734
S2 H30 1.343971
P3 O6 1.546711
P3 O7 1.539361
P3 O8 1.444998
O6 C13 1.457891
O7 C14 1.452114
C9 C11 1.519560
C9 H15 1.089676
C9 H16 1.089662
C10 C12 1.524096
C10 H17 1.090662
C10 H18 1.090555
C11 H19 1.091590
C11 H20 1.088690
C12 H22 1.088448
C12 H23 1.088425
C12 H21 1.088317
C13 H25 1.087108
C13 H26 1.086232
C13 H24 1.084851
C14 H28 1.088269
C14 H27 1.085904
C14 H29 1.084152

Total SCF energy

Value Units
Total Energy -1752.04711642 Eh
Nuclear Repulsion 1417.23676246 Eh
Electronic Energy -3169.28387887 Eh
One Electron Energy -5210.96824816 Eh
Two Electron Energy 2041.68436929 Eh
Potential Energy -3499.45788111 Eh
Kinetic Energy 1747.41076469 Eh
Virial Ratio 2.00265327
Dispersion correction -0.012595539 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.38693 -10.09411 -2.70718
y -1.80475 0.86751 -0.93724
z -6.63731 3.79142 -2.84589
μ [Debye] 10.26405

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1752.04711642 Eh
Final Single Point Energy -1752.05974879
Nuclear Repulsion 1417.23676246 Eh
Zero point vibrational energy 0.23849143 Eh
Dispersion correction -0.012595539 Eh
Total enthalpy -1751.80089943 Eh
Final Gibbs free energy -1751.8681387 Eh

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