GENERAL INFO

Title: Thiometon_CONF146_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390283
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 2.073272
S1 C7 1.828282
S2 C8 1.812145
S2 C9 1.818427
S3 P4 1.928711
P4 O5 1.605973
P4 O6 1.600599
O5 C11 1.431406
O6 C12 1.434542
C7 H14 1.090926
C7 C8 1.515003
C7 H13 1.089967
C8 H15 1.091802
C8 H16 1.089035
C9 H18 1.090709
C9 C10 1.515044
C9 H17 1.091420
C10 H19 1.091722
C10 H20 1.090553
C10 H21 1.089512
C11 H24 1.086795
C11 H23 1.090270
C11 H22 1.090589
C12 H27 1.089734
C12 H25 1.089522
C12 H26 1.086637

Solvation input

CPCM Dielectric -0.01821853Eh

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 -1924.22502882 Eh
Nuclear Repulsion 1293.51024279 Eh
Electronic Energy -3217.73527161 Eh
One Electron Energy -5226.66594446 Eh
Two Electron Energy 2008.93067285 Eh
Potential Energy -3843.86261148 Eh
Kinetic Energy 1919.63758266 Eh
Virial Ratio 2.00238975
Dispersion correction -0.012413712 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.04966 -6.73092 -0.68127
y -6.57993 6.33175 -0.24818
z 2.82415 -2.65987 0.16428
μ [Debye] 1.88967

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22502882 Eh
Final Single Point Energy -1924.23744253
CPCM Dielectric -0.01821853 Eh
Nuclear Repulsion 1293.51024279 Eh
Dispersion correction -0.012413712 Eh

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