GENERAL INFO

Title: Thiometon_CONF243_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390236
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 2.073270
S1 C7 1.820423
S2 C9 1.817384
S2 C8 1.805753
S3 P4 1.927987
P4 O5 1.601706
P4 O6 1.605891
O5 C11 1.434610
O6 C12 1.430663
C7 H14 1.090940
C7 H13 1.090769
C7 C8 1.515808
C8 H15 1.092945
C8 H16 1.091076
C9 C10 1.517738
C9 H18 1.090850
C9 H17 1.091669
C10 H19 1.089950
C10 H21 1.090411
C10 H20 1.090170
C11 H23 1.086928
C11 H22 1.089908
C11 H24 1.089922
C12 H26 1.090109
C12 H27 1.090971
C12 H25 1.086966

Solvation input

CPCM Dielectric -0.02085987Eh

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 -1924.22756661 Eh
Nuclear Repulsion 1264.18382777 Eh
Electronic Energy -3188.41139438 Eh
One Electron Energy -5168.41041010 Eh
Two Electron Energy 1979.99901572 Eh
Potential Energy -3843.85626920 Eh
Kinetic Energy 1919.62870259 Eh
Virial Ratio 2.00239570
Dispersion correction -0.010749561 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.12880 -12.76959 0.35921
y 1.78747 -1.58816 0.19931
z -0.42574 -0.36639 -0.79213
μ [Debye] 2.26808

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22756661 Eh
Final Single Point Energy -1924.23831617
CPCM Dielectric -0.02085987 Eh
Nuclear Repulsion 1264.18382777 Eh
Dispersion correction -0.010749561 Eh

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