GENERAL INFO

Title: /base-reactants/base-reactants-koh base-reactants-koh-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/207
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: HOK
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
K1 O2 2.190210
O2 H3 0.971120

Solvation input

CPCM Dielectric -0.01294322Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
K 2.7500
O 2.2940
H 1.2000

Total SCF energy

Value Units
Total Energy -675.25644325 Eh
Nuclear Repulsion 44.26449735 Eh
Electronic Energy -719.52094060 Eh
One Electron Energy -1019.08276856 Eh
Two Electron Energy 299.56182796 Eh
Potential Energy -1349.76347015 Eh
Kinetic Energy 674.50702690 Eh
Virial Ratio 2.00111106
MP2 Energy -675.46430386 Eh
Dispersion correction -0.000721498 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00000 0.00000 0.00000
y 0.00000 0.00000 0.00000
z -3.03408 5.99222 2.95814
μ [Debye] 7.51900

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -675.25644325 Eh
CPCM Dielectric -0.01294322 Eh
Nuclear Repulsion 44.26449735 Eh
MP2 Energy -675.46430386 Eh
Dispersion correction -0.000721498 Eh

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