GENERAL INFO

Title: Thiometon_CONF135_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390507
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 C7 1.830990
S1 P4 2.085355
S2 C9 1.819482
S2 C8 1.812893
S3 P4 1.923344
P4 O6 1.601502
P4 O5 1.608758
O5 C11 1.432493
O6 C12 1.433098
C7 C8 1.515627
C7 H13 1.090324
C7 H14 1.089523
C8 H16 1.090697
C8 H15 1.090860
C9 C10 1.516562
C9 H18 1.090809
C9 H17 1.091427
C10 H20 1.090663
C10 H21 1.090332
C10 H19 1.090656
C11 H22 1.087362
C11 H24 1.091028
C11 H23 1.090253
C12 H26 1.087550
C12 H27 1.091135
C12 H25 1.090432

Solvation input

CPCM Dielectric -0.01795704Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1924.23670703 Eh
Nuclear Repulsion 1259.24881086 Eh
Electronic Energy -3183.48551788 Eh
One Electron Energy -5157.88079895 Eh
Two Electron Energy 1974.39528106 Eh
Potential Energy -3843.84428488 Eh
Kinetic Energy 1919.60757785 Eh
Virial Ratio 2.00241150
Dispersion correction -0.011430015 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.90038 -9.03698 -1.13659
y -1.04202 1.93700 0.89498
z 6.72372 -5.81850 0.90522
μ [Debye] 4.33767

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23670703 Eh
Final Single Point Energy -1924.24813704
CPCM Dielectric -0.01795704 Eh
Nuclear Repulsion 1259.24881086 Eh
Dispersion correction -0.011430015 Eh

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