GENERAL INFO

Title: Thiometon_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390215
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 C7 1.819890
S1 P4 2.082524
S2 C8 1.805224
S2 C9 1.815789
S3 P4 1.931845
P4 O6 1.601866
P4 O5 1.606819
O5 C11 1.432651
O6 C12 1.426693
C7 H14 1.091197
C7 H13 1.090869
C7 C8 1.514019
C8 H15 1.092191
C8 H16 1.090534
C9 H17 1.090861
C9 C10 1.515359
C9 H18 1.091579
C10 H20 1.090167
C10 H19 1.089474
C10 H21 1.091342
C11 H24 1.086904
C11 H23 1.089870
C11 H22 1.091046
C12 H26 1.089536
C12 H27 1.087080
C12 H25 1.089137

Solvation input

CPCM Dielectric -0.01953110Eh

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 -1924.22430508 Eh
Nuclear Repulsion 1309.84250826 Eh
Electronic Energy -3234.06681334 Eh
One Electron Energy -5259.78764847 Eh
Two Electron Energy 2025.72083514 Eh
Potential Energy -3843.86940849 Eh
Kinetic Energy 1919.64510342 Eh
Virial Ratio 2.00238544
Dispersion correction -0.012699727 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.34047 -9.86610 0.47437
y -8.32800 7.87590 -0.45209
z -5.04083 4.63420 -0.40664
μ [Debye] 1.96027

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22430508 Eh
Final Single Point Energy -1924.2370048
CPCM Dielectric -0.0195311 Eh
Nuclear Repulsion 1309.84250826 Eh
Dispersion correction -0.012699727 Eh

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