GENERAL INFO

Title: Thiometon_CONF203_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390460
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 2.091311
S1 C7 1.820102
S2 C8 1.805856
S2 C9 1.816874
S3 P4 1.926236
P4 O6 1.600664
P4 O5 1.600735
O5 C11 1.428770
O6 C12 1.427373
C7 H13 1.090593
C7 C8 1.515987
C7 H14 1.090878
C8 H16 1.093318
C8 H15 1.091113
C9 H17 1.090954
C9 C10 1.517741
C9 H18 1.091822
C10 H20 1.090243
C10 H19 1.090554
C10 H21 1.090655
C11 H23 1.087062
C11 H24 1.091559
C11 H22 1.090754
C12 H27 1.090913
C12 H25 1.092348
C12 H26 1.087276

Solvation input

CPCM Dielectric -0.01727224Eh

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 -1924.23648520 Eh
Nuclear Repulsion 1270.56777118 Eh
Electronic Energy -3194.80425638 Eh
One Electron Energy -5180.61805105 Eh
Two Electron Energy 1985.81379467 Eh
Potential Energy -3843.86303349 Eh
Kinetic Energy 1919.62654829 Eh
Virial Ratio 2.00240148
Dispersion correction -0.011456132 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.43740 -15.95587 1.48154
y 1.62431 -1.19648 0.42782
z -1.83353 2.62216 0.78863
μ [Debye] 4.40247

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2364852 Eh
Final Single Point Energy -1924.24794133
CPCM Dielectric -0.01727224 Eh
Nuclear Repulsion 1270.56777118 Eh
Dispersion correction -0.011456132 Eh

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