GENERAL INFO

Title: Thiometon_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390225
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 1.830711
S1 P4 2.095979
S2 C9 1.823823
S2 C8 1.813029
S3 P4 1.923331
P4 O6 1.596517
P4 O5 1.605285
O5 C11 1.430144
O6 C12 1.433842
C7 C8 1.514071
C7 H13 1.089579
C7 H14 1.087815
C8 H16 1.091108
C8 H15 1.090902
C9 H17 1.090588
C9 H18 1.091250
C9 C10 1.516316
C10 H19 1.091775
C10 H21 1.089723
C10 H20 1.089498
C11 H24 1.090648
C11 H23 1.090792
C11 H22 1.086767
C12 H27 1.088949
C12 H25 1.086532
C12 H26 1.091093

Solvation input

CPCM Dielectric -0.01926844Eh

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 -1924.22581450 Eh
Nuclear Repulsion 1267.05609026 Eh
Electronic Energy -3191.28190476 Eh
One Electron Energy -5173.39147014 Eh
Two Electron Energy 1982.10956538 Eh
Potential Energy -3843.85123675 Eh
Kinetic Energy 1919.62542225 Eh
Virial Ratio 2.00239651
Dispersion correction -0.011990225 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.98532 -7.92174 -0.93643
y 0.35868 0.87844 1.23712
z -1.15644 1.09897 -0.05746
μ [Debye] 3.94647

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2258145 Eh
Final Single Point Energy -1924.23780472
CPCM Dielectric -0.01926844 Eh
Nuclear Repulsion 1267.05609026 Eh
Dispersion correction -0.011990225 Eh

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