GENERAL INFO

Title: Thiometon_CONF131_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390291
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 2.086044
S1 C7 1.830350
S2 C8 1.811099
S2 C9 1.821342
S3 P4 1.923450
P4 O5 1.596857
P4 O6 1.604000
O5 C11 1.433743
O6 C12 1.431627
C7 H13 1.090724
C7 H14 1.089624
C7 C8 1.513524
C8 H16 1.092765
C8 H15 1.088933
C9 H18 1.091646
C9 C10 1.514252
C9 H17 1.088394
C10 H20 1.089987
C10 H19 1.091309
C10 H21 1.090479
C11 H23 1.086603
C11 H22 1.090810
C11 H24 1.089010
C12 H27 1.089821
C12 H25 1.090603
C12 H26 1.086688

Solvation input

CPCM Dielectric -0.01951285Eh

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 -1924.22514848 Eh
Nuclear Repulsion 1297.59152263 Eh
Electronic Energy -3221.81667110 Eh
One Electron Energy -5234.48464432 Eh
Two Electron Energy 2012.66797322 Eh
Potential Energy -3843.85799465 Eh
Kinetic Energy 1919.63284617 Eh
Virial Ratio 2.00239228
Dispersion correction -0.013185390 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.56642 -4.34767 -0.78125
y -1.47551 2.33735 0.86184
z -8.99403 7.77118 -1.22285
μ [Debye] 4.28990

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22514848 Eh
Final Single Point Energy -1924.23833387
CPCM Dielectric -0.01951285 Eh
Nuclear Repulsion 1297.59152263 Eh
Dispersion correction -0.013185390 Eh

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