GENERAL INFO

Title: Thiometon_CONF99_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390533
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 2.095587
S1 C7 1.818237
S2 C8 1.803653
S2 C9 1.813195
S3 P4 1.912660
P4 O6 1.607903
P4 O5 1.593070
O5 C11 1.425624
O6 C12 1.422212
C7 H14 1.091203
C7 H13 1.090830
C7 C8 1.520025
C8 H16 1.090924
C8 H15 1.093556
C9 C10 1.519375
C9 H18 1.091743
C9 H17 1.092653
C10 H19 1.089372
C10 H21 1.089956
C10 H20 1.090062
C11 H23 1.087032
C11 H22 1.090523
C11 H24 1.090241
C12 H25 1.087493
C12 H27 1.091956
C12 H26 1.090925

Total SCF energy

Value Units
Total Energy -1924.22017152 Eh
Nuclear Repulsion 1289.35934577 Eh
Electronic Energy -3213.57951729 Eh
One Electron Energy -5218.04353635 Eh
Two Electron Energy 2004.46401906 Eh
Potential Energy -3843.89716944 Eh
Kinetic Energy 1919.67699792 Eh
Virial Ratio 2.00236663
Dispersion correction -0.011716487 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.04208 -14.36867 0.67341
y 8.08249 -6.85656 1.22593
z 1.69194 -1.92940 -0.23746
μ [Debye] 3.60612

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22017152 Eh
Final Single Point Energy -1924.23188801
Nuclear Repulsion 1289.35934577 Eh
Dispersion correction -0.011716487 Eh

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