GENERAL INFO

Title: Thiometon_CONF71_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390552
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 1.833921
S1 P4 2.073190
S2 C8 1.814271
S2 C9 1.815988
S3 P4 1.926757
P4 O5 1.599323
P4 O6 1.606861
O5 C11 1.425598
O6 C12 1.422592
C7 H14 1.089489
C7 H13 1.088028
C7 C8 1.516750
C8 H15 1.091010
C8 H16 1.090622
C9 C10 1.517761
C9 H18 1.091791
C9 H17 1.091595
C10 H21 1.089546
C10 H20 1.091664
C10 H19 1.089671
C11 H23 1.090735
C11 H22 1.090933
C11 H24 1.087114
C12 H27 1.086986
C12 H25 1.090398
C12 H26 1.091572

Total SCF energy

Value Units
Total Energy -1924.22110691 Eh
Nuclear Repulsion 1267.65521149 Eh
Electronic Energy -3191.87631840 Eh
One Electron Energy -5174.49121264 Eh
Two Electron Energy 1982.61489423 Eh
Potential Energy -3843.89328145 Eh
Kinetic Energy 1919.67217454 Eh
Virial Ratio 2.00236964
Dispersion correction -0.011816913 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.37386 -7.04857 -0.67471
y -6.45835 6.21410 -0.24425
z 3.13120 -2.87590 0.25531
μ [Debye] 1.93590

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22110691 Eh
Final Single Point Energy -1924.23292382
Nuclear Repulsion 1267.65521149 Eh
Dispersion correction -0.011816913 Eh

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