GENERAL INFO

Title: Thiometon_CONF66_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390187
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 1.835956
S1 P4 2.073680
S2 C8 1.815983
S2 C9 1.817243
S3 P4 1.929451
P4 O5 1.600282
P4 O6 1.605074
O5 C11 1.435157
O6 C12 1.431181
C7 H14 1.089775
C7 H13 1.088109
C7 C8 1.515802
C8 H15 1.090617
C8 H16 1.090288
C9 C10 1.515888
C9 H18 1.091498
C9 H17 1.091329
C10 H19 1.089689
C10 H21 1.091840
C10 H20 1.089742
C11 H24 1.089971
C11 H23 1.089561
C11 H22 1.086732
C12 H26 1.086767
C12 H27 1.089990
C12 H25 1.090861

Solvation input

CPCM Dielectric -0.01718426Eh

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 -1924.22652828 Eh
Nuclear Repulsion 1266.05825344 Eh
Electronic Energy -3190.28478172 Eh
One Electron Energy -5171.63949725 Eh
Two Electron Energy 1981.35471553 Eh
Potential Energy -3843.85307702 Eh
Kinetic Energy 1919.62654874 Eh
Virial Ratio 2.00239629
Dispersion correction -0.011887075 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.41045 -7.16341 -0.75295
y -6.06699 5.76627 -0.30073
z 3.77872 -3.40136 0.37737
μ [Debye] 2.27315

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22652828 Eh
Final Single Point Energy -1924.23841536
CPCM Dielectric -0.01718426 Eh
Nuclear Repulsion 1266.05825344 Eh
Dispersion correction -0.011887075 Eh

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