GENERAL INFO

Title: /base-reactants/base-reactants-k3po4h2o/base-reactants-k3po4h2o-orcasp base-reactants-k3po4h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2720
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: H2O5PK3
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 O5 1.605600
P1 O2 1.593538
P1 O4 1.593365
P1 O3 1.587790
K6 O5 2.661953
K6 P1 2.786481
K6 O2 2.707512
K6 O3 2.649960
K7 P1 2.986687
K7 O4 2.491837
K7 O2 2.478478
K8 O9 2.594044
K8 O3 2.573853
K8 P1 2.979850
K8 O4 2.632422
O9 H10 1.068902
O9 H11 0.972611

Solvation input

CPCM Dielectric -0.02139321Eh

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 -2516.69338002 Eh
Nuclear Repulsion 982.68786205 Eh
Electronic Energy -3499.38124207 Eh
One Electron Energy -5439.39271328 Eh
Two Electron Energy 1940.01147121 Eh
Potential Energy -5030.00025314 Eh
Kinetic Energy 2513.30687312 Eh
Virial Ratio 2.00134743
MP2 Energy -2517.58465268 Eh
Dispersion correction -0.013039650 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.88997 6.10567 1.21571
y -0.53129 0.20715 -0.32414
z -4.47525 4.78511 0.30987
μ [Debye] 3.29359

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2516.69338002 Eh
CPCM Dielectric -0.02139321 Eh
Nuclear Repulsion 982.68786205 Eh
MP2 Energy -2517.58465268 Eh
Dispersion correction -0.013039650 Eh

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