GENERAL INFO

Title: Thiometon_CONF63_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390190
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 1.837437
S1 P4 2.075249
S2 C8 1.816044
S2 C9 1.817996
S3 P4 1.929592
P4 O6 1.604885
P4 O5 1.599830
O5 C11 1.434267
O6 C12 1.431762
C7 H14 1.089833
C7 H13 1.088223
C7 C8 1.515432
C8 H15 1.090352
C8 H16 1.089895
C9 H18 1.091535
C9 H17 1.091354
C9 C10 1.516320
C10 H21 1.089593
C10 H19 1.090325
C10 H20 1.091848
C11 H22 1.085815
C11 H23 1.088861
C11 H24 1.088922
C12 H25 1.089276
C12 H26 1.090096
C12 H27 1.085929

Solvation input

CPCM Dielectric -0.01754183Eh

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 -1924.22581707 Eh
Nuclear Repulsion 1275.88786938 Eh
Electronic Energy -3200.11368645 Eh
One Electron Energy -5191.24841133 Eh
Two Electron Energy 1991.13472488 Eh
Potential Energy -3843.86225868 Eh
Kinetic Energy 1919.63644161 Eh
Virial Ratio 2.00239075
Dispersion correction -0.012431596 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.95415 -6.69739 -0.74324
y -5.61347 5.37886 -0.23461
z 5.49200 -4.89813 0.59388
μ [Debye] 2.49062

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22581707 Eh
Final Single Point Energy -1924.23824867
CPCM Dielectric -0.01754183 Eh
Nuclear Repulsion 1275.88786938 Eh
Dispersion correction -0.012431596 Eh

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