GENERAL INFO

Title: Thiometon_CONF293_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390407
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 2.066725
S1 C7 1.837187
S2 C9 1.818383
S2 C8 1.813847
S3 P4 1.924083
P4 O5 1.599204
P4 O6 1.606767
O5 C11 1.432977
O6 C12 1.428167
C7 H14 1.088542
C7 C8 1.515863
C7 H13 1.090609
C8 H15 1.089644
C8 H16 1.091022
C9 H17 1.091348
C9 H18 1.091567
C9 C10 1.515768
C10 H19 1.091969
C10 H20 1.090662
C10 H21 1.089855
C11 H22 1.091009
C11 H24 1.087215
C11 H23 1.089819
C12 H27 1.091678
C12 H26 1.090461
C12 H25 1.087682

Solvation input

CPCM Dielectric -0.01931806Eh

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 -1924.23921390 Eh
Nuclear Repulsion 1237.83396420 Eh
Electronic Energy -3162.07317810 Eh
One Electron Energy -5114.69646022 Eh
Two Electron Energy 1952.62328211 Eh
Potential Energy -3843.84850573 Eh
Kinetic Energy 1919.60929183 Eh
Virial Ratio 2.00241191
Dispersion correction -0.011235230 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.05401 -15.72228 1.33173
y 5.29411 -4.33064 0.96347
z -5.90346 5.53282 -0.37063
μ [Debye] 4.28287

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2392139 Eh
Final Single Point Energy -1924.25044913
CPCM Dielectric -0.01931806 Eh
Nuclear Repulsion 1237.8339642 Eh
Dispersion correction -0.011235230 Eh

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