GENERAL INFO

Title: Thiometon_CONF199_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390251
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 2.080202
S1 C7 1.821269
S2 C8 1.806783
S2 C9 1.815080
S3 P4 1.925556
P4 O6 1.606035
P4 O5 1.604995
O5 C11 1.434802
O6 C12 1.434136
C7 H14 1.090611
C7 H13 1.090863
C7 C8 1.515011
C8 H15 1.091024
C8 H16 1.091633
C9 C10 1.515383
C9 H18 1.090952
C9 H17 1.090945
C10 H19 1.090847
C10 H20 1.090208
C10 H21 1.089348
C11 H23 1.089778
C11 H24 1.086130
C11 H22 1.089888
C12 H25 1.086084
C12 H26 1.088995
C12 H27 1.089308

Solvation input

CPCM Dielectric -0.02206745Eh

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 -1924.22764195 Eh
Nuclear Repulsion 1285.89020035 Eh
Electronic Energy -3210.11784230 Eh
One Electron Energy -5211.42397792 Eh
Two Electron Energy 2001.30613562 Eh
Potential Energy -3843.86818431 Eh
Kinetic Energy 1919.64054236 Eh
Virial Ratio 2.00238956
Dispersion correction -0.012429370 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.09974 -11.55280 0.54693
y 2.39814 -1.17294 1.22520
z -7.19652 6.45273 -0.74379
μ [Debye] 3.89938

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22764195 Eh
Final Single Point Energy -1924.24007132
CPCM Dielectric -0.02206745 Eh
Nuclear Repulsion 1285.89020035 Eh
Dispersion correction -0.012429370 Eh

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