GENERAL INFO

Title: Thiometon_CONF153_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390276
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 2.099524
S1 C7 1.825619
S2 C8 1.813776
S2 C9 1.816329
S3 P4 1.923011
P4 O5 1.595845
P4 O6 1.606574
O5 C11 1.433836
O6 C12 1.431187
C7 H13 1.088906
C7 H14 1.090911
C7 C8 1.512354
C8 H16 1.093006
C8 H15 1.089853
C9 H18 1.091657
C9 C10 1.516413
C9 H17 1.091143
C10 H20 1.089790
C10 H21 1.089924
C10 H19 1.091552
C11 H23 1.086677
C11 H22 1.091296
C11 H24 1.088785
C12 H25 1.090579
C12 H26 1.092183
C12 H27 1.086754

Solvation input

CPCM Dielectric -0.02037931Eh

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 -1924.22518903 Eh
Nuclear Repulsion 1287.22602612 Eh
Electronic Energy -3211.45121515 Eh
One Electron Energy -5213.96573941 Eh
Two Electron Energy 2002.51452426 Eh
Potential Energy -3843.84969398 Eh
Kinetic Energy 1919.62450495 Eh
Virial Ratio 2.00239666
Dispersion correction -0.012424064 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.53769 -10.71836 0.81933
y -5.70728 5.91998 0.21270
z -9.92671 8.70489 -1.22182
μ [Debye] 3.77814

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22518903 Eh
Final Single Point Energy -1924.23761309
CPCM Dielectric -0.02037931 Eh
Nuclear Repulsion 1287.22602612 Eh
Dispersion correction -0.012424064 Eh

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