GENERAL INFO

Title: Thiometon_CONF149_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390495
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 2.096534
S1 C7 1.830107
S2 C9 1.819604
S2 C8 1.814781
S3 P4 1.921400
P4 O5 1.594693
P4 O6 1.605056
O5 C11 1.431276
O6 C12 1.426700
C7 H14 1.090696
C7 H13 1.088583
C7 C8 1.514474
C8 H16 1.090739
C8 H15 1.091172
C9 H18 1.091428
C9 H17 1.091344
C9 C10 1.515755
C10 H21 1.091960
C10 H20 1.090590
C10 H19 1.089886
C11 H24 1.091909
C11 H22 1.087219
C11 H23 1.089624
C12 H27 1.091224
C12 H26 1.087501
C12 H25 1.091768

Solvation input

CPCM Dielectric -0.01915750Eh

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 -1924.23636841 Eh
Nuclear Repulsion 1244.25161655 Eh
Electronic Energy -3168.48798496 Eh
One Electron Energy -5127.82733979 Eh
Two Electron Energy 1959.33935483 Eh
Potential Energy -3843.85602793 Eh
Kinetic Energy 1919.61965952 Eh
Virial Ratio 2.00240501
Dispersion correction -0.010928187 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.37984 -13.10052 0.27933
y 9.71926 -7.22067 2.49859
z -8.49162 7.69483 -0.79678
μ [Debye] 6.70372

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23636841 Eh
Final Single Point Energy -1924.24729659
CPCM Dielectric -0.0191575 Eh
Nuclear Repulsion 1244.25161655 Eh
Dispersion correction -0.010928187 Eh

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