GENERAL INFO

Title: Thiometon_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390412
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 2.086592
S1 C7 1.834547
S2 C9 1.816892
S2 C8 1.817324
S3 P4 1.922005
P4 O6 1.596482
P4 O5 1.601373
O5 C11 1.429771
O6 C12 1.432060
C7 H14 1.088298
C7 C8 1.516505
C7 H13 1.089809
C8 H16 1.091035
C8 H15 1.090086
C9 H17 1.092030
C9 H18 1.091549
C9 C10 1.515512
C10 H19 1.091934
C10 H21 1.089855
C10 H20 1.089611
C11 H24 1.091129
C11 H23 1.090690
C11 H22 1.087391
C12 H27 1.087199
C12 H26 1.089489
C12 H25 1.091427

Solvation input

CPCM Dielectric -0.01605944Eh

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 -1924.23608313 Eh
Nuclear Repulsion 1263.38836819 Eh
Electronic Energy -3187.62445133 Eh
One Electron Energy -5166.22895459 Eh
Two Electron Energy 1978.60450327 Eh
Potential Energy -3843.86005604 Eh
Kinetic Energy 1919.62397290 Eh
Virial Ratio 2.00240261
Dispersion correction -0.011807217 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.28754 -6.35098 -1.06344
y -1.58035 2.49489 0.91454
z -1.95610 1.84335 -0.11275
μ [Debye] 3.57663

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23608313 Eh
Final Single Point Energy -1924.24789035
CPCM Dielectric -0.01605944 Eh
Nuclear Repulsion 1263.38836819 Eh
Dispersion correction -0.011807217 Eh

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