GENERAL INFO

Title: /base-reactants/base-reactants-k2hpo4 base-reactants-k2hpo4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/213
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: HO4PK2
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
P1 O4 1.741426
P1 O3 1.546024
P1 O5 1.589530
P1 O2 1.543685
O4 H8 0.976910
K6 O5 2.519286
K6 O3 2.468824
K6 P1 2.993770
K7 O4 2.882922
K7 O2 2.540184
K7 O5 2.611730
K7 P1 2.857230

Solvation input

CPCM Dielectric -0.02040070Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 2.2940
K 2.7500
H 1.2000

Total SCF energy

Value Units
Total Energy -1841.38616071 Eh
Nuclear Repulsion 606.67279417 Eh
Electronic Energy -2448.05895488 Eh
One Electron Energy -3753.91167674 Eh
Two Electron Energy 1305.85272185 Eh
Potential Energy -3680.16273568 Eh
Kinetic Energy 1838.77657497 Eh
Virial Ratio 2.00141920
MP2 Energy -1842.06649045 Eh
Dispersion correction -0.008329243 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.88938 -1.03408 -0.14470
y -2.28356 2.16661 -0.11695
z 2.12286 -5.52545 -3.40259
μ [Debye] 8.66162

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1841.38616071 Eh
CPCM Dielectric -0.0204007 Eh
Nuclear Repulsion 606.67279417 Eh
MP2 Energy -1842.06649045 Eh
Dispersion correction -0.008329243 Eh

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