GENERAL INFO

Title: Thiometon_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390575
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 C7 1.826464
S1 P4 2.099547
S2 C9 1.822565
S2 C8 1.810744
S3 P4 1.913693
P4 O6 1.606627
P4 O5 1.597255
O5 C11 1.423724
O6 C12 1.421914
C7 C8 1.515389
C7 H13 1.090086
C7 H14 1.088401
C8 H16 1.090867
C8 H15 1.091080
C9 H17 1.090668
C9 H18 1.091443
C9 C10 1.518115
C10 H21 1.091391
C10 H20 1.089117
C10 H19 1.088775
C11 H23 1.089534
C11 H22 1.087047
C11 H24 1.091682
C12 H27 1.091231
C12 H26 1.090389
C12 H25 1.086817

Total SCF energy

Value Units
Total Energy -1924.22125481 Eh
Nuclear Repulsion 1273.43384684 Eh
Electronic Energy -3197.65510165 Eh
One Electron Energy -5185.95043190 Eh
Two Electron Energy 1988.29533026 Eh
Potential Energy -3843.89423408 Eh
Kinetic Energy 1919.67297927 Eh
Virial Ratio 2.00236930
Dispersion correction -0.012082435 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.75301 -6.66084 -0.90784
y -1.00919 1.58497 0.57577
z -2.72544 2.52145 -0.20399
μ [Debye] 2.78126

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22125481 Eh
Final Single Point Energy -1924.23333725
Nuclear Repulsion 1273.43384684 Eh
Dispersion correction -0.012082435 Eh

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