GENERAL INFO

Title: /base-reactants/base-reactants-pdboh32/base-reactants-pdboh32-orcasp base-reactants-pdboh32-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2688
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: H6B2O6Pd
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
Pd1 O12 2.131925
Pd1 O2 2.125085
Pd1 B9 2.167582
O2 H4 0.973622
O2 B5 1.410070
O3 B5 1.352818
O3 H8 0.992437
B5 O6 1.369974
O6 H7 0.973270
B9 O12 1.463972
B9 O10 1.400741
B9 O14 1.405902
O10 H11 0.973156
O12 H13 0.975205
O14 H15 0.975110

Solvation input

CPCM Dielectric -0.00876080Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200

Total SCF energy

Value Units
Total Energy -631.29552044 Eh
Nuclear Repulsion 573.02550908 Eh
Electronic Energy -1204.32102951 Eh
One Electron Energy -2062.33492902 Eh
Two Electron Energy 858.01389950 Eh
Potential Energy -1182.24175241 Eh
Kinetic Energy 550.94623197 Eh
Virial Ratio 2.14583871
MP2 Energy -632.33635334 Eh
Dispersion correction -0.008673237 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -43.29598 43.75303 0.45706
y 44.05430 -43.62808 0.42622
z -14.41955 15.72707 1.30752
μ [Debye] 3.68358

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -631.29552044 Eh
CPCM Dielectric -0.0087608 Eh
Nuclear Repulsion 573.02550908 Eh
MP2 Energy -632.33635334 Eh
Dispersion correction -0.008673237 Eh

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