GENERAL INFO

Title: DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315286
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 0

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 -552.50369240 Eh
Nuclear Repulsion 183.65190320 Eh
Electronic Energy -736.15559559 Eh
One Electron Energy -1124.12646780 Eh
Two Electron Energy 387.97087221 Eh
Potential Energy -1104.20043686 Eh
Kinetic Energy 551.69674447 Eh
Virial Ratio 2.00146267
MP2 Energy -552.92004529 Eh
Dispersion correction -0.005132739 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.03923 0.02361 0.06284
y -5.39511 3.67784 -1.71726
z 3.23113 -3.04960 0.18153
μ [Debye] 4.39216

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -552.5036924 Eh
Final Single Point Energy -552.92517803
Nuclear Repulsion 183.6519032 Eh
MP2 Energy -552.92004529 Eh
Dispersion correction -0.005132739 Eh

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