GENERAL INFO

Title: Thiometon_CONF349_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390384
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 2.065151
S1 C7 1.828174
S2 C8 1.808118
S2 C9 1.815500
S3 P4 1.924737
P4 O5 1.598992
P4 O6 1.607477
O5 C11 1.433658
O6 C12 1.428240
C7 H13 1.091437
C7 H14 1.089960
C7 C8 1.516078
C8 H16 1.089605
C8 H15 1.092432
C9 H18 1.091839
C9 H17 1.091755
C9 C10 1.515379
C10 H19 1.090094
C10 H20 1.090677
C10 H21 1.091900
C11 H22 1.091022
C11 H24 1.087244
C11 H23 1.090090
C12 H25 1.092447
C12 H27 1.091211
C12 H26 1.088071

Solvation input

CPCM Dielectric -0.01947453Eh

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 -1924.23724247 Eh
Nuclear Repulsion 1276.93481125 Eh
Electronic Energy -3201.17205372 Eh
One Electron Energy -5193.26979139 Eh
Two Electron Energy 1992.09773767 Eh
Potential Energy -3843.85107978 Eh
Kinetic Energy 1919.61383731 Eh
Virial Ratio 2.00240851
Dispersion correction -0.012310046 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.23156 -14.78716 1.44440
y 10.61535 -8.65571 1.95964
z -0.76663 1.29105 0.52442
μ [Debye] 6.32979

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23724247 Eh
Final Single Point Energy -1924.24955252
CPCM Dielectric -0.01947453 Eh
Nuclear Repulsion 1276.93481125 Eh
Dispersion correction -0.012310046 Eh

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