GENERAL INFO

Title: DMSO-2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315284
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C2H6OS
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
O1 S2 1.492998
S2 C4 1.816160
S2 C3 1.815261
C3 H6 1.089416
C3 H7 1.088982
C3 H5 1.088392
C4 H10 1.089463
C4 H8 1.089002
C4 H9 1.088527

Total SCF energy

Value Units
Total Energy -551.53944073 Eh
Nuclear Repulsion 183.65190320 Eh
Electronic Energy -735.19134392 Eh
One Electron Energy -1101.71777447 Eh
Two Electron Energy 366.52643055 Eh
Potential Energy -1102.39111599 Eh
Kinetic Energy 550.85167527 Eh
Virial Ratio 2.00124855
MP2 Energy -551.94798563 Eh
Dispersion correction -0.005132739 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.03923 0.01576 0.05499
y -5.39511 3.82731 -1.56780
z 3.23113 -3.01210 0.21903
μ [Debye] 4.02616

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -551.53944073 Eh
Final Single Point Energy -551.95311837
Nuclear Repulsion 183.6519032 Eh
MP2 Energy -551.94798563 Eh
Dispersion correction -0.005132739 Eh

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