GENERAL INFO

Title: Thiometon_CONF194_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390254
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 2.074614
S1 C7 1.822697
S2 C9 1.817425
S2 C8 1.814403
S3 P4 1.927492
P4 O6 1.605128
P4 O5 1.601141
O5 C11 1.434379
O6 C12 1.430635
C7 H14 1.090993
C7 H13 1.089598
C7 C8 1.515316
C8 H16 1.090243
C8 H15 1.092071
C9 H17 1.091405
C9 C10 1.515318
C9 H18 1.091134
C10 H19 1.091604
C10 H21 1.089673
C10 H20 1.090211
C11 H22 1.090007
C11 H24 1.089914
C11 H23 1.086708
C12 H26 1.090719
C12 H27 1.086820
C12 H25 1.090461

Solvation input

CPCM Dielectric -0.02066170Eh

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 -1924.22664447 Eh
Nuclear Repulsion 1269.88545602 Eh
Electronic Energy -3194.11210049 Eh
One Electron Energy -5179.82517110 Eh
Two Electron Energy 1985.71307061 Eh
Potential Energy -3843.86617189 Eh
Kinetic Energy 1919.63952743 Eh
Virial Ratio 2.00238957
Dispersion correction -0.011191115 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.85521 -12.33168 0.52352
y -1.44823 1.18590 -0.26233
z -1.57072 1.12237 -0.44834
μ [Debye] 1.87458

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22664447 Eh
Final Single Point Energy -1924.23783558
CPCM Dielectric -0.0206617 Eh
Nuclear Repulsion 1269.88545602 Eh
Dispersion correction -0.011191115 Eh

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