GENERAL INFO

Title: Thiometon_CONF169_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390261
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 2.093887
S1 C7 1.829553
S2 C8 1.817192
S2 C9 1.818324
S3 P4 1.921833
P4 O5 1.606511
P4 O6 1.595278
O5 C11 1.428655
O6 C12 1.433293
C7 H14 1.088712
C7 H13 1.088964
C7 C8 1.515216
C8 H15 1.090566
C8 H16 1.091045
C9 H18 1.091326
C9 C10 1.515128
C9 H17 1.091054
C10 H20 1.089555
C10 H21 1.089856
C10 H19 1.091598
C11 H23 1.090512
C11 H22 1.091283
C11 H24 1.086751
C12 H27 1.086461
C12 H26 1.089047
C12 H25 1.091394

Solvation input

CPCM Dielectric -0.02232965Eh

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 -1924.22627611 Eh
Nuclear Repulsion 1248.85438609 Eh
Electronic Energy -3173.08066219 Eh
One Electron Energy -5137.01606079 Eh
Two Electron Energy 1963.93539860 Eh
Potential Energy -3843.86019898 Eh
Kinetic Energy 1919.63392287 Eh
Virial Ratio 2.00239231
Dispersion correction -0.011322565 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.71380 -13.21815 0.49565
y 11.91499 -9.11818 2.79681
z 0.31447 -0.05703 0.25744
μ [Debye] 7.24929

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22627611 Eh
Final Single Point Energy -1924.23759867
CPCM Dielectric -0.02232965 Eh
Nuclear Repulsion 1248.85438609 Eh
Dispersion correction -0.011322565 Eh

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