GENERAL INFO

Title: Thiometon_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390240
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 1.837731
S1 P4 2.085294
S2 C8 1.817354
S2 C9 1.817914
S3 P4 1.924506
P4 O6 1.603009
P4 O5 1.596309
O5 C11 1.434018
O6 C12 1.431657
C7 H14 1.090000
C7 H13 1.088721
C7 C8 1.516134
C8 H15 1.090518
C8 H16 1.089940
C9 H18 1.091547
C9 H17 1.090987
C9 C10 1.515774
C10 H21 1.089330
C10 H19 1.089239
C10 H20 1.091461
C11 H22 1.088913
C11 H24 1.086503
C11 H23 1.090663
C12 H27 1.090647
C12 H26 1.086753
C12 H25 1.090206

Solvation input

CPCM Dielectric -0.01892016Eh

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 -1924.22666023 Eh
Nuclear Repulsion 1267.29001504 Eh
Electronic Energy -3191.51667526 Eh
One Electron Energy -5174.06422562 Eh
Two Electron Energy 1982.54755036 Eh
Potential Energy -3843.84453087 Eh
Kinetic Energy 1919.61787065 Eh
Virial Ratio 2.00240089
Dispersion correction -0.012063384 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.34577 -6.43937 -1.09360
y -0.58230 1.60502 1.02271
z 3.38962 -3.00578 0.38384
μ [Debye] 3.92890

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22666023 Eh
Final Single Point Energy -1924.23872361
CPCM Dielectric -0.01892016 Eh
Nuclear Repulsion 1267.29001504 Eh
Dispersion correction -0.012063384 Eh

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