GENERAL INFO

Title: Thiometon_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390650
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 2.095287
S1 C7 1.832769
S2 C9 1.818151
S2 C8 1.812449
S3 P4 1.914381
P4 O6 1.594996
P4 O5 1.607207
O5 C11 1.421932
O6 C12 1.422142
C7 H14 1.088866
C7 C8 1.515286
C7 H13 1.089428
C8 H16 1.090814
C8 H15 1.090043
C9 C10 1.516645
C9 H17 1.091147
C9 H18 1.091112
C10 H21 1.088942
C10 H19 1.089393
C10 H20 1.091169
C11 H23 1.091768
C11 H22 1.086943
C11 H24 1.090529
C12 H26 1.089877
C12 H27 1.087276
C12 H25 1.091913

Total SCF energy

Value Units
Total Energy -1924.22184337 Eh
Nuclear Repulsion 1267.33147021 Eh
Electronic Energy -3191.55331359 Eh
One Electron Energy -5173.78787122 Eh
Two Electron Energy 1982.23455763 Eh
Potential Energy -3843.89126519 Eh
Kinetic Energy 1919.66942182 Eh
Virial Ratio 2.00237146
Dispersion correction -0.011770880 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.33935 -7.23953 -0.90018
y -1.19422 1.77623 0.58201
z 1.56191 -1.52998 0.03193
μ [Debye] 2.72587

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22184337 Eh
Final Single Point Energy -1924.23361425
Nuclear Repulsion 1267.33147021 Eh
Dispersion correction -0.011770880 Eh

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