GENERAL INFO

Title: DMSO-CPCM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319926
Program: Orca 5.0.4 - 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

Solvation input

CPCM Dielectric -0.02064838Eh

Parameters:
Epsilon 47.2000
Refrac 1.4790
Epsilon function type CPCM

Radii (Å):
O 1.8240
S 2.1600
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -552.52024031 Eh
Nuclear Repulsion 183.65190320 Eh
Electronic Energy -736.17214350 Eh
One Electron Energy -1124.27196968 Eh
Two Electron Energy 388.09982618 Eh
Potential Energy -1104.22088643 Eh
Kinetic Energy 551.70064613 Eh
Virial Ratio 2.00148558
MP2 Energy -552.9342812 Eh
Dispersion correction -0.005132739 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.03923 0.04585 0.08509
y -5.39511 3.08261 -2.31250
z 3.23113 -2.98826 0.24286
μ [Debye] 5.91419

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -552.52024031 Eh
Final Single Point Energy -552.93941394
CPCM Dielectric -0.02064838 Eh
Nuclear Repulsion 183.6519032 Eh
MP2 Energy -552.9342812 Eh
Dispersion correction -0.005132739 Eh

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