GENERAL INFO

Title: Thiometon_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390307
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 C7 1.834657
S1 P4 2.088229
S2 C8 1.812536
S2 C9 1.817770
S3 P4 1.923712
P4 O5 1.597852
P4 O6 1.604370
O5 C11 1.434816
O6 C12 1.430927
C7 H14 1.088905
C7 H13 1.088262
C7 C8 1.514592
C8 H15 1.090658
C8 H16 1.090646
C9 H18 1.090795
C9 H17 1.090639
C9 C10 1.513820
C10 H19 1.091996
C10 H21 1.089694
C10 H20 1.090501
C11 H24 1.088773
C11 H23 1.086745
C11 H22 1.090722
C12 H27 1.089954
C12 H26 1.086122
C12 H25 1.089677

Solvation input

CPCM Dielectric -0.01862291Eh

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 -1924.22798234 Eh
Nuclear Repulsion 1267.32356881 Eh
Electronic Energy -3191.55155115 Eh
One Electron Energy -5174.08557662 Eh
Two Electron Energy 1982.53402547 Eh
Potential Energy -3843.85505786 Eh
Kinetic Energy 1919.62707552 Eh
Virial Ratio 2.00239677
Dispersion correction -0.011850326 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.26994 -6.45462 -1.18468
y -2.18782 3.18732 0.99950
z -3.08388 2.81329 -0.27059
μ [Debye] 3.99934

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22798234 Eh
Final Single Point Energy -1924.23983267
CPCM Dielectric -0.01862291 Eh
Nuclear Repulsion 1267.32356881 Eh
Dispersion correction -0.011850326 Eh

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