GENERAL INFO

Title: Thiometon_CONF229_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390241
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 2.095602
S1 C7 1.828912
S2 C8 1.812275
S2 C9 1.819529
S3 P4 1.922526
P4 O5 1.595410
P4 O6 1.606424
O5 C11 1.434165
O6 C12 1.428847
C7 H14 1.090161
C7 H13 1.088498
C7 C8 1.514377
C8 H16 1.090691
C8 H15 1.091201
C9 H17 1.091092
C9 H18 1.090350
C9 C10 1.516762
C10 H21 1.090121
C10 H19 1.090171
C10 H20 1.090189
C11 H23 1.091306
C11 H24 1.086437
C11 H22 1.088933
C12 H25 1.086797
C12 H26 1.090685
C12 H27 1.091096

Solvation input

CPCM Dielectric -0.02269530Eh

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 -1924.22721924 Eh
Nuclear Repulsion 1239.23952299 Eh
Electronic Energy -3163.46674222 Eh
One Electron Energy -5117.82423746 Eh
Two Electron Energy 1954.35749523 Eh
Potential Energy -3843.85356866 Eh
Kinetic Energy 1919.62634942 Eh
Virial Ratio 2.00239675
Dispersion correction -0.010732169 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.34975 -15.02265 0.32710
y 8.35903 -5.66538 2.69365
z -6.04315 5.37628 -0.66687
μ [Debye] 7.10225

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22721924 Eh
Final Single Point Energy -1924.23795141
CPCM Dielectric -0.0226953 Eh
Nuclear Repulsion 1239.23952299 Eh
Dispersion correction -0.010732169 Eh

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