GENERAL INFO

Title: Thiometon_CONF133_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390635
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 2.083022
S1 C7 1.819006
S2 C9 1.812170
S2 C8 1.806237
S3 P4 1.924169
P4 O5 1.598553
P4 O6 1.606622
O5 C11 1.424317
O6 C12 1.421860
C7 H13 1.090802
C7 C8 1.518711
C7 H14 1.091340
C8 H15 1.090738
C8 H16 1.092560
C9 H18 1.092041
C9 H17 1.091234
C9 C10 1.517548
C10 H19 1.091032
C10 H20 1.090480
C10 H21 1.088936
C11 H23 1.087111
C11 H22 1.090533
C11 H24 1.091259
C12 H25 1.087377
C12 H27 1.092947
C12 H26 1.091507

Total SCF energy

Value Units
Total Energy -1924.21924512 Eh
Nuclear Repulsion 1282.62300445 Eh
Electronic Energy -3206.84224957 Eh
One Electron Energy -5204.54478115 Eh
Two Electron Energy 1997.70253159 Eh
Potential Energy -3843.90075653 Eh
Kinetic Energy 1919.68151142 Eh
Virial Ratio 2.00236380
Dispersion correction -0.011994059 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.01024 -12.60327 0.40696
y -0.54723 0.89614 0.34891
z -3.15021 3.18959 0.03938
μ [Debye] 1.36622

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.21924512 Eh
Final Single Point Energy -1924.23123917
Nuclear Repulsion 1282.62300445 Eh
Dispersion correction -0.011994059 Eh

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