GENERAL INFO

Title: Thiometon_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390222
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 2.088762
S1 C7 1.833459
S2 C9 1.823494
S2 C8 1.813354
S3 P4 1.922940
P4 O6 1.598119
P4 O5 1.602627
O5 C11 1.432291
O6 C12 1.434580
C7 H14 1.087946
C7 C8 1.515214
C7 H13 1.089061
C8 H16 1.091088
C8 H15 1.090018
C9 H17 1.090743
C9 H18 1.091148
C9 C10 1.516312
C10 H21 1.091651
C10 H20 1.089734
C10 H19 1.089589
C11 H22 1.090707
C11 H24 1.090105
C11 H23 1.086734
C12 H26 1.086559
C12 H25 1.088949
C12 H27 1.090970

Solvation input

CPCM Dielectric -0.01872689Eh

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 -1924.22631862 Eh
Nuclear Repulsion 1264.09288356 Eh
Electronic Energy -3188.31920218 Eh
One Electron Energy -5167.57585841 Eh
Two Electron Energy 1979.25665623 Eh
Potential Energy -3843.85018956 Eh
Kinetic Energy 1919.62387094 Eh
Virial Ratio 2.00239758
Dispersion correction -0.011695714 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.52928 -6.72977 -1.20048
y -1.04727 2.09065 1.04337
z -3.10361 2.81130 -0.29232
μ [Debye] 4.11051

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22631862 Eh
Final Single Point Energy -1924.23801433
CPCM Dielectric -0.01872689 Eh
Nuclear Repulsion 1264.09288356 Eh
Dispersion correction -0.011695714 Eh

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