GENERAL INFO

Title: Thiometon_CONF55_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390570
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 C7 1.829005
S1 P4 2.080958
S2 C8 1.810996
S2 C9 1.818120
S3 P4 1.925815
P4 O5 1.597509
P4 O6 1.608319
O5 C11 1.425553
O6 C12 1.419882
C7 H14 1.089704
C7 H13 1.088594
C7 C8 1.515607
C8 H15 1.090775
C8 H16 1.090434
C9 H18 1.091085
C9 H17 1.091069
C9 C10 1.517006
C10 H20 1.089020
C10 H19 1.089451
C10 H21 1.091277
C11 H22 1.086907
C11 H23 1.091023
C11 H24 1.090548
C12 H27 1.092649
C12 H26 1.090993
C12 H25 1.087234

Total SCF energy

Value Units
Total Energy -1924.22247738 Eh
Nuclear Repulsion 1273.54314002 Eh
Electronic Energy -3197.76561740 Eh
One Electron Energy -5186.20491685 Eh
Two Electron Energy 1988.43929945 Eh
Potential Energy -3843.90170010 Eh
Kinetic Energy 1919.67922272 Eh
Virial Ratio 2.00236667
Dispersion correction -0.012090835 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.77494 -6.51855 -0.74361
y -9.18756 8.88025 -0.30731
z -1.81272 1.78481 -0.02791
μ [Debye] 2.04639

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22247738 Eh
Final Single Point Energy -1924.23456822
Nuclear Repulsion 1273.54314002 Eh
Dispersion correction -0.012090835 Eh

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