GENERAL INFO

Title: Thiometon_CONF108_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390524
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 2.078667
S1 C7 1.837154
S2 C9 1.820327
S2 C8 1.814498
S3 P4 1.924487
P4 O5 1.599693
P4 O6 1.606857
O5 C11 1.433069
O6 C12 1.433380
C7 H14 1.089538
C7 C8 1.515450
C7 H13 1.089909
C8 H16 1.090615
C8 H15 1.089999
C9 C10 1.515484
C9 H17 1.091620
C9 H18 1.091364
C10 H19 1.089919
C10 H20 1.090198
C10 H21 1.092030
C11 H24 1.090047
C11 H22 1.090582
C11 H23 1.087673
C12 H25 1.089998
C12 H26 1.087503
C12 H27 1.090694

Solvation input

CPCM Dielectric -0.01803634Eh

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 -1924.23559035 Eh
Nuclear Repulsion 1268.13483781 Eh
Electronic Energy -3192.37042817 Eh
One Electron Energy -5175.69315062 Eh
Two Electron Energy 1983.32272246 Eh
Potential Energy -3843.84744895 Eh
Kinetic Energy 1919.61185859 Eh
Virial Ratio 2.00240868
Dispersion correction -0.012025809 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.96252 -4.65161 -1.68909
y -4.91228 5.38177 0.46949
z -6.04443 5.03813 -1.00630
μ [Debye] 5.13801

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23559035 Eh
Final Single Point Energy -1924.24761616
CPCM Dielectric -0.01803634 Eh
Nuclear Repulsion 1268.13483781 Eh
Dispersion correction -0.012025809 Eh

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