GENERAL INFO

Title: Thiometon_CONF152_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390277
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 2.071393
S1 C7 1.828274
S2 C8 1.811194
S2 C9 1.822113
S3 P4 1.928637
P4 O5 1.604917
P4 O6 1.600194
O5 C11 1.431231
O6 C12 1.435480
C7 H14 1.090775
C7 C8 1.512265
C7 H13 1.089484
C8 H15 1.092642
C8 H16 1.089244
C9 H17 1.091709
C9 H18 1.088967
C9 C10 1.513868
C10 H19 1.090741
C10 H21 1.091741
C10 H20 1.090373
C11 H24 1.090623
C11 H22 1.089753
C11 H23 1.086214
C12 H27 1.085609
C12 H26 1.089065
C12 H25 1.088901

Solvation input

CPCM Dielectric -0.01783080Eh

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 -1924.22473004 Eh
Nuclear Repulsion 1297.53511891 Eh
Electronic Energy -3221.75984895 Eh
One Electron Energy -5234.57288652 Eh
Two Electron Energy 2012.81303757 Eh
Potential Energy -3843.87771049 Eh
Kinetic Energy 1919.65298045 Eh
Virial Ratio 2.00238155
Dispersion correction -0.013037310 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.80278 -5.52369 -0.72092
y -5.20732 5.03337 -0.17395
z 4.85927 -4.37606 0.48321
μ [Debye] 2.24985

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22473004 Eh
Final Single Point Energy -1924.23776735
CPCM Dielectric -0.0178308 Eh
Nuclear Repulsion 1297.53511891 Eh
Dispersion correction -0.013037310 Eh

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