GENERAL INFO

Title: Disulfoton_CONF508_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384755
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS3
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 1.829988
S1 P4 2.078636
S2 C8 1.810028
S2 C11 1.817076
S3 P4 1.928903
P4 O6 1.597179
P4 O5 1.603661
O5 C9 1.433758
O6 C10 1.434318
C7 C8 1.516464
C7 H15 1.089552
C7 H16 1.088848
C8 H17 1.090897
C8 H18 1.090886
C9 H20 1.090248
C9 H19 1.093829
C9 C12 1.511028
C10 H22 1.092656
C10 C13 1.512691
C10 H21 1.089293
C11 H23 1.091160
C11 C14 1.518135
C11 H24 1.091003
C12 H27 1.089774
C12 H26 1.090425
C12 H25 1.088967
C13 H30 1.089485
C13 H29 1.090462
C13 H28 1.089204
C14 H31 1.090101
C14 H32 1.090180
C14 H33 1.089985

Total SCF energy

Value Units
Total Energy -2002.86580235 Eh
Nuclear Repulsion 1527.30647782 Eh
Electronic Energy -3530.17228017 Eh
One Electron Energy -5797.58534778 Eh
Two Electron Energy 2267.41306761 Eh
Potential Energy -4000.76462060 Eh
Kinetic Energy 1997.89881825 Eh
Virial Ratio 2.00248610
Dispersion correction -0.015052062 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.83628 -0.05086 0.78542
y 7.04722 -6.69121 0.35601
z 9.85587 -9.76937 0.08650
μ [Debye] 2.20289

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2002.86580235 Eh
Final Single Point Energy -2002.88085441
Nuclear Repulsion 1527.30647782 Eh
Dispersion correction -0.015052062 Eh

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