GENERAL INFO

Title: Thiometon_CONF103_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390309
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 2.089237
S1 C7 1.819940
S2 C8 1.815832
S2 C9 1.816800
S3 P4 1.922694
P4 O5 1.605542
P4 O6 1.598623
O5 C11 1.430788
O6 C12 1.433876
C7 H13 1.090987
C7 C8 1.514745
C7 H14 1.091062
C8 H16 1.090632
C8 H15 1.089840
C9 H18 1.091068
C9 H17 1.089401
C9 C10 1.516067
C10 H19 1.089623
C10 H20 1.090586
C10 H21 1.091435
C11 H23 1.086945
C11 H22 1.090838
C11 H24 1.090469
C12 H27 1.086251
C12 H26 1.089129
C12 H25 1.091100

Solvation input

CPCM Dielectric -0.01972795Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1924.22617119 Eh
Nuclear Repulsion 1293.68492972 Eh
Electronic Energy -3217.91110091 Eh
One Electron Energy -5226.80691326 Eh
Two Electron Energy 2008.89581235 Eh
Potential Energy -3843.85468203 Eh
Kinetic Energy 1919.62851084 Eh
Virial Ratio 2.00239508
Dispersion correction -0.012470970 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.79658 -6.40724 -0.61066
y -4.23390 4.76688 0.53298
z -6.77236 5.79614 -0.97622
μ [Debye] 3.22515

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22617119 Eh
Final Single Point Energy -1924.23864216
CPCM Dielectric -0.01972795 Eh
Nuclear Repulsion 1293.68492972 Eh
Dispersion correction -0.012470970 Eh

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