GENERAL INFO

Title: Thiometon_CONF349_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390221
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O2PS3
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 P4 2.063854
S1 C7 1.828587
S2 C8 1.808677
S2 C9 1.815126
S3 P4 1.925271
P4 O5 1.599392
P4 O6 1.607184
O5 C11 1.434879
O6 C12 1.429138
C7 H13 1.090843
C7 H14 1.089528
C7 C8 1.516146
C8 H16 1.089588
C8 H15 1.091919
C9 C10 1.515176
C9 H18 1.090982
C9 H17 1.090925
C10 H19 1.089312
C10 H20 1.090325
C10 H21 1.091023
C11 H22 1.090381
C11 H24 1.085951
C11 H23 1.088757
C12 H25 1.090830
C12 H27 1.090280
C12 H26 1.086218

Solvation input

CPCM Dielectric -0.02260701Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1924.22812289 Eh
Nuclear Repulsion 1278.78299732 Eh
Electronic Energy -3203.01112020 Eh
One Electron Energy -5197.00336261 Eh
Two Electron Energy 1993.99224241 Eh
Potential Energy -3843.85997011 Eh
Kinetic Energy 1919.63184722 Eh
Virial Ratio 2.00239435
Dispersion correction -0.012317895 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.10012 -14.58355 1.51657
y 10.53001 -8.49959 2.03042
z -0.83641 1.38263 0.54623
μ [Debye] 6.58956

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22812289 Eh
Final Single Point Energy -1924.24044078
CPCM Dielectric -0.02260701 Eh
Nuclear Repulsion 1278.78299732 Eh
Dispersion correction -0.012317895 Eh

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