GENERAL INFO

Title: Thiometon_CONF122_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390641
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 2.098327
S1 C7 1.816534
S2 C9 1.812805
S2 C8 1.806357
S3 P4 1.922564
P4 O6 1.596606
P4 O5 1.599069
O5 C11 1.420628
O6 C12 1.421627
C7 H13 1.090608
C7 C8 1.517488
C7 H14 1.091253
C8 H16 1.092804
C8 H15 1.091052
C9 H18 1.092090
C9 H17 1.091379
C9 C10 1.517689
C10 H19 1.091378
C10 H21 1.089315
C10 H20 1.090593
C11 H24 1.092282
C11 H23 1.086891
C11 H22 1.091064
C12 H26 1.092837
C12 H25 1.091584
C12 H27 1.086740

Total SCF energy

Value Units
Total Energy -1924.22031427 Eh
Nuclear Repulsion 1283.44277613 Eh
Electronic Energy -3207.66309039 Eh
One Electron Energy -5206.00093359 Eh
Two Electron Energy 1998.33784320 Eh
Potential Energy -3843.89834108 Eh
Kinetic Energy 1919.67802681 Eh
Virial Ratio 2.00236617
Dispersion correction -0.012125343 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.11720 -16.14002 0.97719
y 0.31474 0.10911 0.42385
z 0.42791 0.03066 0.45857
μ [Debye] 2.94764

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22031427 Eh
Final Single Point Energy -1924.23243961
Nuclear Repulsion 1283.44277613 Eh
Dispersion correction -0.012125343 Eh

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