GENERAL INFO

Title: Thiometon_CONF165_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390264
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 2.068803
S1 C7 1.828940
S2 C9 1.817135
S2 C8 1.816163
S3 P4 1.929685
P4 O5 1.602000
P4 O6 1.604785
O5 C11 1.435012
O6 C12 1.430276
C7 H13 1.090501
C7 C8 1.514047
C7 H14 1.090143
C8 H16 1.091680
C8 H15 1.089333
C9 C10 1.514586
C9 H18 1.090918
C9 H17 1.091305
C10 H20 1.090352
C10 H19 1.091867
C10 H21 1.089312
C11 H23 1.090084
C11 H22 1.089841
C11 H24 1.086795
C12 H26 1.090152
C12 H27 1.090379
C12 H25 1.086967

Solvation input

CPCM Dielectric -0.01799325Eh

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 -1924.22486149 Eh
Nuclear Repulsion 1292.67966972 Eh
Electronic Energy -3216.90453121 Eh
One Electron Energy -5225.10414760 Eh
Two Electron Energy 2008.19961639 Eh
Potential Energy -3843.86887421 Eh
Kinetic Energy 1919.64401272 Eh
Virial Ratio 2.00238630
Dispersion correction -0.012682396 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.18299 -4.57436 -0.39138
y -7.75352 7.27047 -0.48305
z -2.45061 2.58152 0.13092
μ [Debye] 1.61489

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22486149 Eh
Final Single Point Energy -1924.23754389
CPCM Dielectric -0.01799325 Eh
Nuclear Repulsion 1292.67966972 Eh
Dispersion correction -0.012682396 Eh

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