GENERAL INFO

Title: Thiometon_CONF160_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390269
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 2.073903
S1 C7 1.820422
S2 C9 1.815616
S2 C8 1.808012
S3 P4 1.927907
P4 O5 1.600823
P4 O6 1.605342
O5 C11 1.433726
O6 C12 1.430284
C7 H14 1.090852
C7 H13 1.090597
C7 C8 1.515216
C8 H15 1.091788
C8 H16 1.091141
C9 H18 1.091306
C9 C10 1.515518
C9 H17 1.091224
C10 H20 1.089717
C10 H19 1.091391
C10 H21 1.090231
C11 H23 1.090089
C11 H22 1.089829
C11 H24 1.086860
C12 H25 1.090849
C12 H26 1.087051
C12 H27 1.090299

Solvation input

CPCM Dielectric -0.02119448Eh

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 -1924.22764707 Eh
Nuclear Repulsion 1275.25486488 Eh
Electronic Energy -3199.48251194 Eh
One Electron Energy -5190.48228876 Eh
Two Electron Energy 1990.99977682 Eh
Potential Energy -3843.86341210 Eh
Kinetic Energy 1919.63576504 Eh
Virial Ratio 2.00239206
Dispersion correction -0.011425716 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.63671 -12.29092 0.34579
y -0.79757 0.88219 0.08462
z -1.70836 0.92330 -0.78506
μ [Debye] 2.19105

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22764707 Eh
Final Single Point Energy -1924.23907278
CPCM Dielectric -0.02119448 Eh
Nuclear Repulsion 1275.25486488 Eh
Dispersion correction -0.011425716 Eh

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