GENERAL INFO

Title: Thiometon_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390638
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 2.098773
S1 C7 1.831897
S2 C9 1.818289
S2 C8 1.812003
S3 P4 1.915135
P4 O6 1.595177
P4 O5 1.607682
O5 C11 1.421773
O6 C12 1.423053
C7 H14 1.088678
C7 C8 1.515919
C7 H13 1.089613
C8 H16 1.090734
C8 H15 1.089979
C9 C10 1.516770
C9 H17 1.091090
C9 H18 1.091044
C10 H19 1.089086
C10 H20 1.089545
C10 H21 1.091293
C11 H24 1.091652
C11 H23 1.086589
C11 H22 1.090372
C12 H26 1.091750
C12 H27 1.089687
C12 H25 1.086821

Total SCF energy

Value Units
Total Energy -1924.22161648 Eh
Nuclear Repulsion 1271.60102146 Eh
Electronic Energy -3195.82263794 Eh
One Electron Energy -5182.30278323 Eh
Two Electron Energy 1986.48014528 Eh
Potential Energy -3843.89022872 Eh
Kinetic Energy 1919.66861223 Eh
Virial Ratio 2.00237177
Dispersion correction -0.011921102 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.47964 -7.35374 -0.87411
y -0.70035 1.33161 0.63126
z 3.01909 -2.83240 0.18670
μ [Debye] 2.78140

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22161648 Eh
Final Single Point Energy -1924.23353758
Nuclear Repulsion 1271.60102146 Eh
Dispersion correction -0.011921102 Eh

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