GENERAL INFO

Title: Thiometon_CONF164_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390622
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 2.069332
S1 C7 1.827173
S2 C8 1.813708
S2 C9 1.814520
S3 P4 1.926880
P4 O5 1.606443
P4 O6 1.600849
O5 C11 1.421385
O6 C12 1.425896
C7 H14 1.090585
C7 C8 1.516156
C7 H13 1.090048
C8 H15 1.092409
C8 H16 1.089653
C9 H18 1.091167
C9 H17 1.091178
C9 C10 1.516615
C10 H20 1.090575
C10 H21 1.091591
C10 H19 1.089138
C11 H23 1.091851
C11 H24 1.091347
C11 H22 1.087683
C12 H27 1.087193
C12 H26 1.091210
C12 H25 1.090970

Total SCF energy

Value Units
Total Energy -1924.21889527 Eh
Nuclear Repulsion 1293.52535215 Eh
Electronic Energy -3217.74424742 Eh
One Electron Energy -5226.39326854 Eh
Two Electron Energy 2008.64902112 Eh
Potential Energy -3843.90159400 Eh
Kinetic Energy 1919.68269873 Eh
Virial Ratio 2.00236299
Dispersion correction -0.012617196 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.57942 -5.95413 -0.37471
y -6.08844 5.78821 -0.30023
z 4.28253 -4.03376 0.24878
μ [Debye] 1.37454

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.21889527 Eh
Final Single Point Energy -1924.23151247
Nuclear Repulsion 1293.52535215 Eh
Dispersion correction -0.012617196 Eh

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