GENERAL INFO

Title: Thiometon_CONF97_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390535
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 2.076332
S1 C7 1.827284
S2 C8 1.810744
S2 C9 1.815847
S3 P4 1.921238
P4 O5 1.600979
P4 O6 1.606815
O5 C11 1.425813
O6 C12 1.421408
C7 H14 1.089466
C7 C8 1.516790
C7 H13 1.090628
C8 H15 1.090620
C8 H16 1.090489
C9 H17 1.091086
C9 C10 1.517907
C9 H18 1.091994
C10 H21 1.088768
C10 H20 1.089935
C10 H19 1.091268
C11 H22 1.090727
C11 H23 1.087014
C11 H24 1.090786
C12 H26 1.092075
C12 H27 1.087449
C12 H25 1.090779

Total SCF energy

Value Units
Total Energy -1924.22200326 Eh
Nuclear Repulsion 1248.08235839 Eh
Electronic Energy -3172.30436165 Eh
One Electron Energy -5135.34340376 Eh
Two Electron Energy 1963.03904212 Eh
Potential Energy -3843.90148656 Eh
Kinetic Energy 1919.67948331 Eh
Virial Ratio 2.00236629
Dispersion correction -0.010847798 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.27518 -11.41654 -0.14137
y 4.77991 -3.90695 0.87296
z 2.79770 -2.67956 0.11814
μ [Debye] 2.26776

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22200326 Eh
Final Single Point Energy -1924.23285106
Nuclear Repulsion 1248.08235839 Eh
Dispersion correction -0.010847798 Eh

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