GENERAL INFO

Title: Thiometon_CONF146_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390633
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 2.072095
S1 C7 1.827339
S2 C8 1.810919
S2 C9 1.817343
S3 P4 1.925520
P4 O5 1.607501
P4 O6 1.600063
O5 C11 1.421281
O6 C12 1.425016
C7 H14 1.091219
C7 C8 1.517732
C7 H13 1.090072
C8 H15 1.092326
C8 H16 1.088782
C9 H18 1.090067
C9 C10 1.516691
C9 H17 1.091386
C10 H19 1.091741
C10 H20 1.090023
C10 H21 1.089073
C11 H24 1.087349
C11 H23 1.090893
C11 H22 1.092031
C12 H27 1.090707
C12 H25 1.090581
C12 H26 1.087080

Total SCF energy

Value Units
Total Energy -1924.21908739 Eh
Nuclear Repulsion 1296.66907263 Eh
Electronic Energy -3220.88816002 Eh
One Electron Energy -5232.62175541 Eh
Two Electron Energy 2011.73359539 Eh
Potential Energy -3843.89882547 Eh
Kinetic Energy 1919.67973809 Eh
Virial Ratio 2.00236464
Dispersion correction -0.012482217 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.64188 -6.29203 -0.65015
y -6.81189 6.63305 -0.17884
z 2.95307 -2.77188 0.18119
μ [Debye] 1.77474

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.21908739 Eh
Final Single Point Energy -1924.23156961
Nuclear Repulsion 1296.66907263 Eh
Dispersion correction -0.012482217 Eh

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