GENERAL INFO

Title: Thiometon_CONF50_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390202
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 2.076843
S1 C7 1.835093
S2 C9 1.819283
S2 C8 1.814268
S3 P4 1.927431
P4 O6 1.600850
P4 O5 1.605309
O5 C11 1.431088
O6 C12 1.434901
C7 H14 1.089129
C7 C8 1.514640
C7 H13 1.089285
C8 H16 1.090510
C8 H15 1.090060
C9 C10 1.515329
C9 H18 1.091012
C9 H17 1.091038
C10 H19 1.089696
C10 H20 1.090032
C10 H21 1.091668
C11 H22 1.091113
C11 H24 1.086906
C11 H23 1.089733
C12 H27 1.089960
C12 H25 1.089786
C12 H26 1.086746

Solvation input

CPCM Dielectric -0.01722143Eh

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 -1924.22803408 Eh
Nuclear Repulsion 1267.95029654 Eh
Electronic Energy -3192.17833062 Eh
One Electron Energy -5175.40253538 Eh
Two Electron Energy 1983.22420476 Eh
Potential Energy -3843.85700618 Eh
Kinetic Energy 1919.62897210 Eh
Virial Ratio 2.00239581
Dispersion correction -0.011774733 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.51393 -7.37733 -0.86340
y -7.64637 7.35567 -0.29070
z 1.68857 -1.50954 0.17903
μ [Debye] 2.35994

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22803408 Eh
Final Single Point Energy -1924.23980881
CPCM Dielectric -0.01722143 Eh
Nuclear Repulsion 1267.95029654 Eh
Dispersion correction -0.011774733 Eh

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