GENERAL INFO

Title: Thiometon_CONF238_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390431
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 2.069272
S1 C7 1.837990
S2 C8 1.814037
S2 C9 1.818148
S3 P4 1.923755
P4 O5 1.599469
P4 O6 1.605991
O5 C11 1.433879
O6 C12 1.427392
C7 H13 1.088966
C7 C8 1.515366
C7 H14 1.090463
C8 H16 1.089439
C8 H15 1.090782
C9 H18 1.091397
C9 H17 1.091075
C9 C10 1.515360
C10 H20 1.090488
C10 H21 1.091821
C10 H19 1.089684
C11 H23 1.087044
C11 H22 1.089896
C11 H24 1.090617
C12 H27 1.086386
C12 H25 1.089814
C12 H26 1.090816

Solvation input

CPCM Dielectric -0.01863025Eh

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 -1924.23928494 Eh
Nuclear Repulsion 1235.19866555 Eh
Electronic Energy -3159.43795049 Eh
One Electron Energy -5109.55888840 Eh
Two Electron Energy 1950.12093791 Eh
Potential Energy -3843.85290280 Eh
Kinetic Energy 1919.61361786 Eh
Virial Ratio 2.00240969
Dispersion correction -0.010960485 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.92339 -15.78616 1.13723
y 6.46446 -5.25714 1.20732
z -1.98265 1.30152 -0.68113
μ [Debye] 4.55746

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23928494 Eh
Final Single Point Energy -1924.25024542
CPCM Dielectric -0.01863025 Eh
Nuclear Repulsion 1235.19866555 Eh
Dispersion correction -0.010960485 Eh

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