GENERAL INFO

Title: Thiometon_CONF110_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390646
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 2.078978
S1 C7 1.831061
S2 C9 1.817976
S2 C8 1.810816
S3 P4 1.924358
P4 O6 1.598507
P4 O5 1.608034
O5 C11 1.421108
O6 C12 1.426191
C7 H14 1.088386
C7 C8 1.515943
C7 H13 1.089394
C8 H16 1.090669
C8 H15 1.090843
C9 C10 1.518620
C9 H17 1.090970
C9 H18 1.090635
C10 H20 1.090125
C10 H21 1.090209
C10 H19 1.090057
C11 H23 1.092419
C11 H22 1.087152
C11 H24 1.090835
C12 H27 1.090744
C12 H25 1.090891
C12 H26 1.086761

Total SCF energy

Value Units
Total Energy -1924.22239848 Eh
Nuclear Repulsion 1254.81917567 Eh
Electronic Energy -3179.04157415 Eh
One Electron Energy -5148.80300016 Eh
Two Electron Energy 1969.76142600 Eh
Potential Energy -3843.89502785 Eh
Kinetic Energy 1919.67262937 Eh
Virial Ratio 2.00237008
Dispersion correction -0.011017929 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.03750 -9.72227 -0.68477
y -7.25363 7.07533 -0.17829
z 1.79872 -1.56123 0.23749
μ [Debye] 1.89718

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22239848 Eh
Final Single Point Energy -1924.23341641
Nuclear Repulsion 1254.81917567 Eh
Dispersion correction -0.011017929 Eh

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