GENERAL INFO

Title: Thiometon_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390231
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 2.084680
S1 C7 1.834476
S2 C9 1.816635
S2 C8 1.817015
S3 P4 1.922481
P4 O6 1.597748
P4 O5 1.601646
O5 C11 1.431634
O6 C12 1.434255
C7 H14 1.088139
C7 C8 1.516304
C7 H13 1.089418
C8 H16 1.090635
C8 H15 1.090016
C9 H17 1.091577
C9 H18 1.091209
C9 C10 1.515526
C10 H19 1.091504
C10 H21 1.089485
C10 H20 1.089491
C11 H24 1.090607
C11 H23 1.090122
C11 H22 1.086754
C12 H27 1.086578
C12 H26 1.088901
C12 H25 1.090884

Solvation input

CPCM Dielectric -0.01855644Eh

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 -1924.22682057 Eh
Nuclear Repulsion 1264.27343832 Eh
Electronic Energy -3188.50025889 Eh
One Electron Energy -5168.04832045 Eh
Two Electron Energy 1979.54806156 Eh
Potential Energy -3843.85966299 Eh
Kinetic Energy 1919.63284243 Eh
Virial Ratio 2.00239315
Dispersion correction -0.011821282 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.26972 -6.34201 -1.07229
y -1.53678 2.52264 0.98586
z -1.94610 1.82746 -0.11864
μ [Debye] 3.71467

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22682057 Eh
Final Single Point Energy -1924.23864185
CPCM Dielectric -0.01855644 Eh
Nuclear Repulsion 1264.27343832 Eh
Dispersion correction -0.011821282 Eh

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