GENERAL INFO

Title: Thiometon_CONF101_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390529
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 2.079346
S1 C7 1.829909
S2 C9 1.817142
S2 C8 1.818648
S3 P4 1.927190
P4 O6 1.604874
P4 O5 1.600470
O5 C11 1.433355
O6 C12 1.428413
C7 H14 1.089685
C7 H13 1.090087
C7 C8 1.516023
C8 H15 1.090604
C8 H16 1.090945
C9 H18 1.091927
C9 H17 1.091521
C9 C10 1.515002
C10 H20 1.092143
C10 H21 1.089836
C10 H19 1.090379
C11 H22 1.089948
C11 H24 1.090308
C11 H23 1.086905
C12 H25 1.090867
C12 H26 1.086782
C12 H27 1.090455

Solvation input

CPCM Dielectric -0.01646918Eh

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 -1924.23740653 Eh
Nuclear Repulsion 1246.12465669 Eh
Electronic Energy -3170.36206323 Eh
One Electron Energy -5131.81306846 Eh
Two Electron Energy 1961.45100523 Eh
Potential Energy -3843.85877634 Eh
Kinetic Energy 1919.62136981 Eh
Virial Ratio 2.00240466
Dispersion correction -0.010976632 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.26315 -11.30375 -0.04060
y 5.45906 -4.11144 1.34762
z -0.26701 0.28876 0.02175
μ [Debye] 3.42737

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23740653 Eh
Final Single Point Energy -1924.24838317
CPCM Dielectric -0.01646918 Eh
Nuclear Repulsion 1246.12465669 Eh
Dispersion correction -0.010976632 Eh

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