GENERAL INFO

Title: Thiometon_CONF262_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390233
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 2.085213
S1 C7 1.825584
S2 C8 1.814035
S2 C9 1.816470
S3 P4 1.927683
P4 O5 1.599296
P4 O6 1.606182
O5 C11 1.435559
O6 C12 1.429001
C7 H13 1.089495
C7 C8 1.512034
C7 H14 1.090758
C8 H15 1.090201
C8 H16 1.092470
C9 H18 1.091176
C9 H17 1.090782
C9 C10 1.517009
C10 H19 1.091406
C10 H20 1.089923
C10 H21 1.089971
C11 H22 1.089168
C11 H24 1.090211
C11 H23 1.086278
C12 H25 1.091726
C12 H26 1.087198
C12 H27 1.090113

Solvation input

CPCM Dielectric -0.01911807Eh

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 -1924.22588939 Eh
Nuclear Repulsion 1284.68218216 Eh
Electronic Energy -3208.90807154 Eh
One Electron Energy -5209.02002516 Eh
Two Electron Energy 2000.11195362 Eh
Potential Energy -3843.86277959 Eh
Kinetic Energy 1919.63689021 Eh
Virial Ratio 2.00239056
Dispersion correction -0.012431579 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.85588 -10.13462 0.72127
y -11.84083 10.84915 -0.99168
z -4.28520 4.06043 -0.22477
μ [Debye] 3.16877

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22588939 Eh
Final Single Point Energy -1924.23832096
CPCM Dielectric -0.01911807 Eh
Nuclear Repulsion 1284.68218216 Eh
Dispersion correction -0.012431579 Eh

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