GENERAL INFO

Title: Thiometon_CONF66_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390558
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 1.833956
S1 P4 2.074253
S2 C8 1.814062
S2 C9 1.816755
S3 P4 1.926390
P4 O5 1.598988
P4 O6 1.606529
O5 C11 1.425381
O6 C12 1.422660
C7 H14 1.089643
C7 H13 1.087804
C7 C8 1.516712
C8 H15 1.090833
C8 H16 1.090302
C9 C10 1.517866
C9 H18 1.091653
C9 H17 1.091397
C10 H19 1.089363
C10 H21 1.091578
C10 H20 1.089195
C11 H24 1.090738
C11 H23 1.090554
C11 H22 1.086992
C12 H26 1.087107
C12 H27 1.090668
C12 H25 1.091905

Total SCF energy

Value Units
Total Energy -1924.22099647 Eh
Nuclear Repulsion 1268.95561729 Eh
Electronic Energy -3193.17661376 Eh
One Electron Energy -5177.08895424 Eh
Two Electron Energy 1983.91234048 Eh
Potential Energy -3843.89564278 Eh
Kinetic Energy 1919.67464632 Eh
Virial Ratio 2.00236829
Dispersion correction -0.011865086 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.46838 -7.13964 -0.67126
y -6.37768 6.12755 -0.25013
z 3.14851 -2.88306 0.26545
μ [Debye] 1.94181

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22099647 Eh
Final Single Point Energy -1924.23286155
Nuclear Repulsion 1268.95561729 Eh
Dispersion correction -0.011865086 Eh

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