GENERAL INFO

Title: Thiometon_CONF99_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390156
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 2.080645
S1 C7 1.821390
S2 C8 1.804714
S2 C9 1.816687
S3 P4 1.921530
P4 O6 1.604145
P4 O5 1.597198
O5 C11 1.434644
O6 C12 1.431966
C7 H14 1.089810
C7 C8 1.516282
C7 H13 1.090448
C8 H16 1.090641
C8 H15 1.093100
C9 H18 1.090780
C9 C10 1.517314
C9 H17 1.091554
C10 H19 1.089910
C10 H20 1.090400
C10 H21 1.090286
C11 H23 1.086928
C11 H22 1.090012
C11 H24 1.089220
C12 H25 1.086950
C12 H27 1.090124
C12 H26 1.090365

Solvation input

CPCM Dielectric -0.02050720Eh

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 -1924.22771575 Eh
Nuclear Repulsion 1280.17855031 Eh
Electronic Energy -3204.40626605 Eh
One Electron Energy -5200.09067122 Eh
Two Electron Energy 1995.68440517 Eh
Potential Energy -3843.87144303 Eh
Kinetic Energy 1919.64372728 Eh
Virial Ratio 2.00238794
Dispersion correction -0.011580387 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.76646 -14.66737 1.09909
y 7.85640 -6.09488 1.76151
z 1.88372 -2.38736 -0.50365
μ [Debye] 5.43053

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22771575 Eh
Final Single Point Energy -1924.23929614
CPCM Dielectric -0.0205072 Eh
Nuclear Repulsion 1280.17855031 Eh
Dispersion correction -0.011580387 Eh

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