GENERAL INFO

Title: Thiometon_CONF352_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390380
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 2.065996
S1 C7 1.828338
S2 C8 1.808662
S2 C9 1.815383
S3 P4 1.924800
P4 O5 1.599006
P4 O6 1.607082
O5 C11 1.432850
O6 C12 1.427742
C7 H13 1.090997
C7 H14 1.089974
C7 C8 1.516595
C8 H16 1.089984
C8 H15 1.092295
C9 H18 1.091400
C9 H17 1.091097
C9 C10 1.515183
C10 H19 1.089590
C10 H20 1.090558
C10 H21 1.091517
C11 H22 1.090931
C11 H24 1.086653
C11 H23 1.089465
C12 H26 1.091439
C12 H25 1.090940
C12 H27 1.087014

Solvation input

CPCM Dielectric -0.01949255Eh

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 -1924.23703277 Eh
Nuclear Repulsion 1276.59494519 Eh
Electronic Energy -3200.83197795 Eh
One Electron Energy -5192.58679824 Eh
Two Electron Energy 1991.75482029 Eh
Potential Energy -3843.85816561 Eh
Kinetic Energy 1919.62113284 Eh
Virial Ratio 2.00240459
Dispersion correction -0.012269540 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.03722 -14.61860 1.41862
y 10.63536 -8.65307 1.98228
z -0.81746 1.34132 0.52386
μ [Debye] 6.33736

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23703277 Eh
Final Single Point Energy -1924.24930231
CPCM Dielectric -0.01949255 Eh
Nuclear Repulsion 1276.59494519 Eh
Dispersion correction -0.012269540 Eh

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