GENERAL INFO

Title: Thiometon_CONF87_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390542
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 2.079007
S1 C7 1.831434
S2 C8 1.811279
S2 C9 1.823158
S3 P4 1.925972
P4 O5 1.598305
P4 O6 1.606710
O5 C11 1.424592
O6 C12 1.421229
C7 H14 1.089634
C7 H13 1.088731
C7 C8 1.514755
C8 H16 1.090616
C8 H15 1.091232
C9 C10 1.518531
C9 H18 1.090672
C9 H17 1.091447
C10 H20 1.089249
C10 H19 1.089324
C10 H21 1.091366
C11 H23 1.087112
C11 H22 1.090683
C11 H24 1.090764
C12 H27 1.090777
C12 H26 1.087258
C12 H25 1.092367

Total SCF energy

Value Units
Total Energy -1924.22109493 Eh
Nuclear Repulsion 1262.87356815 Eh
Electronic Energy -3187.09466307 Eh
One Electron Energy -5164.85237297 Eh
Two Electron Energy 1977.75770990 Eh
Potential Energy -3843.89361326 Eh
Kinetic Energy 1919.67251834 Eh
Virial Ratio 2.00236945
Dispersion correction -0.011526741 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.35132 -8.06486 -0.71354
y -5.62605 5.45851 -0.16754
z 2.16538 -1.94175 0.22363
μ [Debye] 1.94779

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22109493 Eh
Final Single Point Energy -1924.23262167
Nuclear Repulsion 1262.87356815 Eh
Dispersion correction -0.011526741 Eh

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