GENERAL INFO

Title: Thiometon_CONF300_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390400
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 2.088008
S1 C7 1.836056
S2 C9 1.817674
S2 C8 1.812872
S3 P4 1.920464
P4 O5 1.596151
P4 O6 1.603751
O5 C11 1.431973
O6 C12 1.429453
C7 H13 1.088269
C7 H14 1.089161
C7 C8 1.517618
C8 H15 1.091000
C8 H16 1.091435
C9 H18 1.091524
C9 H17 1.091345
C9 C10 1.515516
C10 H19 1.091852
C10 H20 1.089853
C10 H21 1.090520
C11 H23 1.089476
C11 H22 1.087381
C11 H24 1.091514
C12 H27 1.090846
C12 H25 1.087378
C12 H26 1.090847

Solvation input

CPCM Dielectric -0.01910135Eh

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 -1924.23703614 Eh
Nuclear Repulsion 1225.20291859 Eh
Electronic Energy -3149.43995474 Eh
One Electron Energy -5089.63089496 Eh
Two Electron Energy 1940.19094023 Eh
Potential Energy -3843.84608837 Eh
Kinetic Energy 1919.60905223 Eh
Virial Ratio 2.00241090
Dispersion correction -0.010062246 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.65261 -12.62164 0.03097
y 6.96106 -5.27072 1.69034
z 8.26020 -6.84983 1.41037
μ [Debye] 5.59621

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23703614 Eh
Final Single Point Energy -1924.24709839
CPCM Dielectric -0.01910135 Eh
Nuclear Repulsion 1225.20291859 Eh
Dispersion correction -0.010062246 Eh

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