GENERAL INFO

Title: Thiometon_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390293
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 2.090732
S1 C7 1.833783
S2 C9 1.819251
S2 C8 1.814325
S3 P4 1.924057
P4 O6 1.596125
P4 O5 1.604248
O5 C11 1.429966
O6 C12 1.433249
C7 H14 1.088849
C7 C8 1.514111
C7 H13 1.089894
C8 H16 1.090144
C8 H15 1.090151
C9 C10 1.514976
C9 H17 1.090155
C9 H18 1.089898
C10 H19 1.089069
C10 H20 1.089983
C10 H21 1.090883
C11 H24 1.090162
C11 H23 1.086323
C11 H22 1.090096
C12 H27 1.088864
C12 H26 1.091142
C12 H25 1.086573

Solvation input

CPCM Dielectric -0.01861183Eh

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 -1924.22782816 Eh
Nuclear Repulsion 1267.76029295 Eh
Electronic Energy -3191.98812112 Eh
One Electron Energy -5174.93919165 Eh
Two Electron Energy 1982.95107053 Eh
Potential Energy -3843.85862732 Eh
Kinetic Energy 1919.63079915 Eh
Virial Ratio 2.00239475
Dispersion correction -0.011849481 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.48645 -7.55155 -1.06511
y -0.54872 1.65393 1.10521
z 3.33632 -3.02566 0.31066
μ [Debye] 3.98054

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22782816 Eh
Final Single Point Energy -1924.23967765
CPCM Dielectric -0.01861183 Eh
Nuclear Repulsion 1267.76029295 Eh
Dispersion correction -0.011849481 Eh

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