GENERAL INFO

Title: /base-reactants/base-reactants-k3po4 base-reactants-k3po4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/211
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: O4PK3
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 1.587893
P1 O2 1.587757
P1 O5 1.627367
P1 O3 1.587595
K6 P1 2.790146
K6 O5 2.812405
K6 O3 2.627511
K6 O2 2.626412
K7 P1 2.788488
K7 O2 2.626072
K7 O4 2.626202
K7 O5 2.810501
K8 P1 2.788927
K8 O5 2.811431
K8 O3 2.626230
K8 O4 2.626212

Solvation input

CPCM Dielectric -0.02431935Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 2.2940
K 2.7500

Total SCF energy

Value Units
Total Energy -2440.41260394 Eh
Nuclear Repulsion 847.41993739 Eh
Electronic Energy -3287.83254134 Eh
One Electron Energy -5063.41839598 Eh
Two Electron Energy 1775.58585465 Eh
Potential Energy -4877.62516464 Eh
Kinetic Energy 2437.21256070 Eh
Virial Ratio 2.00131299
MP2 Energy -2441.18514271 Eh
Dispersion correction -0.012182260 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00081 -0.00644 -0.00563
y -0.00188 0.01132 0.00944
z 0.59627 -3.52595 -2.92967
μ [Debye] 7.44669

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2440.41260394 Eh
CPCM Dielectric -0.02431935 Eh
Nuclear Repulsion 847.41993739 Eh
MP2 Energy -2441.18514271 Eh
Dispersion correction -0.012182260 Eh

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