GENERAL INFO

Title: Thiometon_CONF104_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390308
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 2.090361
S1 C7 1.829194
S2 C8 1.813262
S2 C9 1.822735
S3 P4 1.921296
P4 O6 1.602935
P4 O5 1.596749
O5 C11 1.433355
O6 C12 1.430778
C7 H14 1.089350
C7 C8 1.515232
C7 H13 1.090097
C8 H16 1.090815
C8 H15 1.091087
C9 H17 1.091411
C9 H18 1.090724
C9 C10 1.516512
C10 H19 1.089808
C10 H20 1.089435
C10 H21 1.091806
C11 H24 1.089003
C11 H23 1.086678
C11 H22 1.090744
C12 H25 1.090489
C12 H27 1.086640
C12 H26 1.089903

Solvation input

CPCM Dielectric -0.02238497Eh

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 -1924.22787957 Eh
Nuclear Repulsion 1249.40259936 Eh
Electronic Energy -3173.63047893 Eh
One Electron Energy -5138.21568339 Eh
Two Electron Energy 1964.58520446 Eh
Potential Energy -3843.84548815 Eh
Kinetic Energy 1919.61760858 Eh
Virial Ratio 2.00240166
Dispersion correction -0.011263762 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.13883 -12.13566 0.00317
y 8.61943 -6.02045 2.59898
z -4.56790 3.76062 -0.80728
μ [Debye] 6.91743

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22787957 Eh
Final Single Point Energy -1924.23914333
CPCM Dielectric -0.02238497 Eh
Nuclear Repulsion 1249.40259936 Eh
Dispersion correction -0.011263762 Eh

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