GENERAL INFO

Title: Thiometon_CONF81_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390171
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 2.090101
S1 C7 1.829467
S2 C9 1.818515
S2 C8 1.813259
S3 P4 1.922293
P4 O5 1.597359
P4 O6 1.603529
O5 C11 1.434053
O6 C12 1.431312
C7 H14 1.089085
C7 C8 1.515300
C7 H13 1.090765
C8 H15 1.090440
C8 H16 1.090738
C9 H18 1.091234
C9 C10 1.515273
C9 H17 1.090959
C10 H21 1.090387
C10 H20 1.091537
C10 H19 1.089572
C11 H22 1.090862
C11 H24 1.088970
C11 H23 1.086636
C12 H26 1.090247
C12 H27 1.086641
C12 H25 1.090360

Solvation input

CPCM Dielectric -0.02232978Eh

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 -1924.22909942 Eh
Nuclear Repulsion 1249.29764505 Eh
Electronic Energy -3173.52674447 Eh
One Electron Energy -5138.01662482 Eh
Two Electron Energy 1964.48988035 Eh
Potential Energy -3843.84809695 Eh
Kinetic Energy 1919.61899753 Eh
Virial Ratio 2.00240157
Dispersion correction -0.011080667 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.82753 -12.69311 0.13441
y 10.44246 -7.71583 2.72662
z 4.83583 -4.35480 0.48102
μ [Debye] 7.04584

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22909942 Eh
Final Single Point Energy -1924.24018009
CPCM Dielectric -0.02232978 Eh
Nuclear Repulsion 1249.29764505 Eh
Dispersion correction -0.011080667 Eh

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