GENERAL INFO

Title: Thiometon_CONF83_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390170
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 2.084032
S1 C7 1.829738
S2 C8 1.812715
S2 C9 1.823840
S3 P4 1.927203
P4 O5 1.598590
P4 O6 1.607275
O5 C11 1.435859
O6 C12 1.428141
C7 H14 1.090096
C7 H13 1.088411
C7 C8 1.513990
C8 H16 1.090852
C8 H15 1.090721
C9 H18 1.090560
C9 H17 1.091490
C9 C10 1.516162
C10 H21 1.089538
C10 H20 1.089915
C10 H19 1.091635
C11 H22 1.086513
C11 H23 1.090384
C11 H24 1.089165
C12 H27 1.090517
C12 H26 1.086443
C12 H25 1.091208

Solvation input

CPCM Dielectric -0.01790692Eh

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 -1924.22666098 Eh
Nuclear Repulsion 1267.38511848 Eh
Electronic Energy -3191.61177946 Eh
One Electron Energy -5174.04953412 Eh
Two Electron Energy 1982.43775465 Eh
Potential Energy -3843.86156114 Eh
Kinetic Energy 1919.63490016 Eh
Virial Ratio 2.00239200
Dispersion correction -0.012181249 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.31509 -8.12785 -0.81277
y -6.23031 5.97613 -0.25418
z -1.69900 1.38797 -0.31103
μ [Debye] 2.30441

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22666098 Eh
Final Single Point Energy -1924.23884223
CPCM Dielectric -0.01790692 Eh
Nuclear Repulsion 1267.38511848 Eh
Dispersion correction -0.012181249 Eh

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