GENERAL INFO

Title: Thiometon_CONF98_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390534
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 2.094784
S1 C7 1.817652
S2 C9 1.817320
S2 C8 1.813137
S3 P4 1.920888
P4 O6 1.608353
P4 O5 1.598742
O5 C11 1.423853
O6 C12 1.420176
C7 H14 1.091503
C7 H13 1.091992
C7 C8 1.518012
C8 H16 1.092100
C8 H15 1.090771
C9 H18 1.091182
C9 H17 1.089684
C9 C10 1.517163
C10 H21 1.091334
C10 H20 1.090521
C10 H19 1.088995
C11 H22 1.087610
C11 H24 1.090588
C11 H23 1.089701
C12 H27 1.092083
C12 H26 1.091120
C12 H25 1.087304

Total SCF energy

Value Units
Total Energy -1924.21753943 Eh
Nuclear Repulsion 1316.27968561 Eh
Electronic Energy -3240.49722504 Eh
One Electron Energy -5272.17455606 Eh
Two Electron Energy 2031.67733102 Eh
Potential Energy -3843.89858395 Eh
Kinetic Energy 1919.68104453 Eh
Virial Ratio 2.00236315
Dispersion correction -0.012422028 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.08400 -10.75285 0.33115
y 3.56282 -2.86009 0.70272
z 5.03266 -4.86232 0.17034
μ [Debye] 2.02148

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.21753943 Eh
Final Single Point Energy -1924.22996146
Nuclear Repulsion 1316.27968561 Eh
Dispersion correction -0.012422028 Eh

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