GENERAL INFO

Title: Thiometon_CONF244_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390427
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 2.069110
S1 C7 1.837714
S2 C9 1.818147
S2 C8 1.819313
S3 P4 1.923929
P4 O6 1.606887
P4 O5 1.599107
O5 C11 1.433579
O6 C12 1.427322
C7 C8 1.516400
C7 H13 1.090807
C7 H14 1.087633
C8 H15 1.089707
C8 H16 1.090686
C9 H17 1.091944
C9 H18 1.091587
C9 C10 1.515391
C10 H20 1.090356
C10 H19 1.092151
C10 H21 1.089974
C11 H22 1.086889
C11 H24 1.089493
C11 H23 1.090842
C12 H27 1.087365
C12 H26 1.091352
C12 H25 1.090816

Solvation input

CPCM Dielectric -0.01836185Eh

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 -1924.23855156 Eh
Nuclear Repulsion 1273.14589285 Eh
Electronic Energy -3197.38444441 Eh
One Electron Energy -5185.11192594 Eh
Two Electron Energy 1987.72748154 Eh
Potential Energy -3843.84774533 Eh
Kinetic Energy 1919.60919378 Eh
Virial Ratio 2.00241161
Dispersion correction -0.012884640 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.12321 -10.99772 1.12549
y 3.58590 -2.92807 0.65783
z 14.00184 -12.22652 1.77532
μ [Debye] 5.59844

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23855156 Eh
Final Single Point Energy -1924.2514362
CPCM Dielectric -0.01836185 Eh
Nuclear Repulsion 1273.14589285 Eh
Dispersion correction -0.012884640 Eh

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