GENERAL INFO

Title: /base-reactants/base-reactants-oh0dioxane base-reactants-oh0dioxane-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/191
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: HO
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
O1 H2 0.996770

Solvation input

CPCM Dielectric -0.06377965Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
O 2.2940
H 1.2000

Total SCF energy

Value Units
Total Energy -75.66347554 Eh
Nuclear Repulsion 4.24713592 Eh
Electronic Energy -79.91061146 Eh
One Electron Energy -116.39585299 Eh
Two Electron Energy 36.48524154 Eh
Potential Energy -151.10020164 Eh
Kinetic Energy 75.43672610 Eh
Virial Ratio 2.00300582
MP2 Energy -75.78809446 Eh
Dispersion correction -0.000065695 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 0.00000 0.00000 0.00000
y 0.00000 -0.00000 -0.00000
z -0.87885 0.32613 -0.55272
μ [Debye] 1.40489

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -75.66347554 Eh
CPCM Dielectric -0.06377965 Eh
Nuclear Repulsion 4.24713592 Eh
MP2 Energy -75.78809446 Eh
Dispersion correction -0.000065695 Eh

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