GENERAL INFO

Title: Thiometon_CONF333_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390387
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 2.071834
S1 C7 1.832823
S2 C9 1.816903
S2 C8 1.807588
S3 P4 1.922558
P4 O5 1.600253
P4 O6 1.602071
O5 C11 1.431111
O6 C12 1.428664
C7 H13 1.089093
C7 C8 1.516914
C7 H14 1.090670
C8 H15 1.092550
C8 H16 1.091635
C9 C10 1.515778
C9 H17 1.090955
C9 H18 1.091709
C10 H21 1.092140
C10 H20 1.090840
C10 H19 1.090138
C11 H23 1.087809
C11 H22 1.091080
C11 H24 1.090937
C12 H26 1.087184
C12 H25 1.091743
C12 H27 1.090575

Solvation input

CPCM Dielectric -0.01993394Eh

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 -1924.23845085 Eh
Nuclear Repulsion 1288.46746161 Eh
Electronic Energy -3212.70591245 Eh
One Electron Energy -5216.20959350 Eh
Two Electron Energy 2003.50368105 Eh
Potential Energy -3843.85770804 Eh
Kinetic Energy 1919.61925719 Eh
Virial Ratio 2.00240631
Dispersion correction -0.012858205 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.56494 -13.30787 1.25708
y 9.69086 -7.65673 2.03413
z 10.24810 -9.25650 0.99160
μ [Debye] 6.57987

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23845085 Eh
Final Single Point Energy -1924.25130905
CPCM Dielectric -0.01993394 Eh
Nuclear Repulsion 1288.46746161 Eh
Dispersion correction -0.012858205 Eh

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