GENERAL INFO

Title: Thiometon_CONF85_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390544
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 2.079257
S1 C7 1.830094
S2 C9 1.815716
S2 C8 1.813776
S3 P4 1.924694
P4 O6 1.598637
P4 O5 1.608066
O5 C11 1.420798
O6 C12 1.425819
C7 H14 1.087595
C7 C8 1.517365
C7 H13 1.089867
C8 H16 1.090998
C8 H15 1.090900
C9 H17 1.091702
C9 H18 1.091462
C9 C10 1.517669
C10 H19 1.091572
C10 H21 1.089237
C10 H20 1.089027
C11 H23 1.092749
C11 H22 1.087218
C11 H24 1.091000
C12 H26 1.090653
C12 H27 1.091021
C12 H25 1.086773

Total SCF energy

Value Units
Total Energy -1924.22133311 Eh
Nuclear Repulsion 1266.09512542 Eh
Electronic Energy -3190.31645852 Eh
One Electron Energy -5171.33326655 Eh
Two Electron Energy 1981.01680802 Eh
Potential Energy -3843.89776757 Eh
Kinetic Energy 1919.67643447 Eh
Virial Ratio 2.00236753
Dispersion correction -0.011851472 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.77707 -7.39826 -0.62120
y -6.86858 6.66750 -0.20108
z 1.44819 -1.09669 0.35150
μ [Debye] 1.88482

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22133311 Eh
Final Single Point Energy -1924.23318458
Nuclear Repulsion 1266.09512542 Eh
Dispersion correction -0.011851472 Eh

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