GENERAL INFO

Title: Thiometon_CONF54_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390571
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 2.083080
S1 C7 1.828413
S2 C9 1.817902
S2 C8 1.811096
S3 P4 1.925133
P4 O5 1.610152
P4 O6 1.597003
O5 C11 1.418610
O6 C12 1.424924
C7 H14 1.088738
C7 C8 1.515384
C7 H13 1.089988
C8 H16 1.090895
C8 H15 1.090771
C9 C10 1.516259
C9 H18 1.091227
C9 H17 1.091154
C10 H19 1.088910
C10 H20 1.089203
C10 H21 1.090951
C11 H23 1.092788
C11 H22 1.086650
C11 H24 1.090922
C12 H26 1.091215
C12 H27 1.086952
C12 H25 1.090458

Total SCF energy

Value Units
Total Energy -1924.22233300 Eh
Nuclear Repulsion 1275.14241684 Eh
Electronic Energy -3199.36474984 Eh
One Electron Energy -5189.35157062 Eh
Two Electron Energy 1989.98682078 Eh
Potential Energy -3843.89928758 Eh
Kinetic Energy 1919.67695458 Eh
Virial Ratio 2.00236778
Dispersion correction -0.012342608 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.29639 -7.90299 -0.60661
y -7.03784 6.84370 -0.19413
z 5.59474 -5.11823 0.47651
μ [Debye] 2.02185

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.222333 Eh
Final Single Point Energy -1924.23467561
Nuclear Repulsion 1275.14241684 Eh
Dispersion correction -0.012342608 Eh

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