GENERAL INFO

Title: Thiometon_CONF206_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390459
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 2.083308
S1 C7 1.829352
S2 C8 1.817575
S2 C9 1.816976
S3 P4 1.926746
P4 O6 1.598099
P4 O5 1.606257
O5 C11 1.425731
O6 C12 1.433940
C7 H14 1.089514
C7 C8 1.515266
C7 H13 1.089970
C8 H15 1.090586
C8 H16 1.091146
C9 H18 1.091889
C9 H17 1.091540
C9 C10 1.514919
C10 H21 1.089940
C10 H20 1.092133
C10 H19 1.090310
C11 H22 1.087774
C11 H24 1.091028
C11 H23 1.091580
C12 H27 1.090882
C12 H26 1.089781
C12 H25 1.086997

Solvation input

CPCM Dielectric -0.01777532Eh

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 -1924.23635093 Eh
Nuclear Repulsion 1245.79195161 Eh
Electronic Energy -3170.02830253 Eh
One Electron Energy -5130.93606001 Eh
Two Electron Energy 1960.90775748 Eh
Potential Energy -3843.85923232 Eh
Kinetic Energy 1919.62288139 Eh
Virial Ratio 2.00240332
Dispersion correction -0.011443940 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.62794 -12.39058 0.23736
y 5.32020 -4.00744 1.31276
z 4.38761 -3.43060 0.95701
μ [Debye] 4.17316

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23635093 Eh
Final Single Point Energy -1924.24779487
CPCM Dielectric -0.01777532 Eh
Nuclear Repulsion 1245.79195161 Eh
Dispersion correction -0.011443940 Eh

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