GENERAL INFO

Title: /Orca Gem-diol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194871
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C2H6O3
Calculation type: Single point
Method: RKS

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.513843
C1 O8 1.428531
C1 O7 1.386080
C1 H10 1.100658
C2 O5 1.407005
C2 H3 1.099174
C2 H4 1.090963
O5 H6 0.967526
O7 H11 0.964722
O8 H9 0.964943

Solvation input

CPCM Dielectric -0.01148663Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
O 2.2940

Total SCF energy

Value Units
Total Energy -305.52269949 Eh
Nuclear Repulsion 199.35236898 Eh
Electronic Energy -504.87506847 Eh
One Electron Energy -813.31843297 Eh
Two Electron Energy 308.44336449 Eh
Potential Energy -610.22410622 Eh
Kinetic Energy 304.70140673 Eh
Virial Ratio 2.00269540

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.50983 0.71070 -1.79913
y -1.37402 1.44068 0.06666
z -0.63033 0.56876 -0.06157
μ [Debye] 4.57884

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -305.52269949 Eh
CPCM Dielectric -0.01148663 Eh
Nuclear Repulsion 199.35236898 Eh

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