GENERAL INFO

Title: DMSO-CPCM-1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319925
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C2H6OS
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 1

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 -0.09985734Eh

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 -552.29512386 Eh
Nuclear Repulsion 183.65190320 Eh
Electronic Energy -735.94702706 Eh
One Electron Energy -1113.10153897 Eh
Two Electron Energy 377.15451192 Eh
Potential Energy -1103.75989477 Eh
Kinetic Energy 551.46477091 Eh
Virial Ratio 2.00150572
MP2 Energy -552.68206829 Eh
Dispersion correction -0.005132739 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.03923 0.01359 0.05282
y -5.39511 3.85279 -1.54231
z 3.23113 -3.01691 0.21422
μ [Debye] 3.96016

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -552.29512386 Eh
CPCM Dielectric -0.09985734 Eh
Nuclear Repulsion 183.6519032 Eh
<S^2> 0.772 (expected value: 0.75)
MP2 Energy -552.68206829 Eh
Dispersion correction -0.005132739 Eh

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