GENERAL INFO

Title: Thiometon_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390647
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 1.831793
S1 P4 2.097002
S2 C8 1.811200
S2 C9 1.818254
S3 P4 1.915373
P4 O6 1.608299
P4 O5 1.595497
O5 C11 1.423025
O6 C12 1.421977
C7 H14 1.089373
C7 H13 1.088730
C7 C8 1.515997
C8 H15 1.090843
C8 H16 1.090118
C9 H18 1.091268
C9 H17 1.091066
C9 C10 1.516462
C10 H19 1.091379
C10 H21 1.089147
C10 H20 1.089603
C11 H23 1.087154
C11 H22 1.091994
C11 H24 1.090064
C12 H25 1.092180
C12 H27 1.090796
C12 H26 1.087244

Total SCF energy

Value Units
Total Energy -1924.22172529 Eh
Nuclear Repulsion 1269.39985347 Eh
Electronic Energy -3193.62157877 Eh
One Electron Energy -5177.90893007 Eh
Two Electron Energy 1984.28735130 Eh
Potential Energy -3843.88509406 Eh
Kinetic Energy 1919.66336876 Eh
Virial Ratio 2.00237456
Dispersion correction -0.011843893 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.53013 -6.44144 -0.91131
y -2.37480 2.93976 0.56496
z -3.37648 3.24203 -0.13445
μ [Debye] 2.74673

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22172529 Eh
Final Single Point Energy -1924.23356919
Nuclear Repulsion 1269.39985347 Eh
Dispersion correction -0.011843893 Eh

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