GENERAL INFO

Title: Thiometon_CONF157_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390628
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 2.072716
S1 C7 1.827370
S2 C8 1.810993
S2 C9 1.819773
S3 P4 1.925224
P4 O5 1.607472
P4 O6 1.598965
O5 C11 1.421245
O6 C12 1.425964
C7 H14 1.091168
C7 C8 1.515111
C7 H13 1.090121
C8 H15 1.092646
C8 H16 1.088567
C9 H17 1.092130
C9 H18 1.089416
C9 C10 1.516864
C10 H20 1.089559
C10 H21 1.091792
C10 H19 1.090091
C11 H24 1.090958
C11 H22 1.086982
C11 H23 1.092149
C12 H27 1.086956
C12 H26 1.090741
C12 H25 1.090858

Total SCF energy

Value Units
Total Energy -1924.21873678 Eh
Nuclear Repulsion 1300.29335279 Eh
Electronic Energy -3224.51208957 Eh
One Electron Energy -5239.75058241 Eh
Two Electron Energy 2015.23849284 Eh
Potential Energy -3843.90277436 Eh
Kinetic Energy 1919.68403758 Eh
Virial Ratio 2.00236221
Dispersion correction -0.013048170 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.76146 -5.40147 -0.64000
y -5.54596 5.41583 -0.13012
z 5.22513 -4.86280 0.36233
μ [Debye] 1.89839

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.21873678 Eh
Final Single Point Energy -1924.23178495
Nuclear Repulsion 1300.29335279 Eh
Dispersion correction -0.013048170 Eh

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