GENERAL INFO

Title: /base-reactants/base-reactants-pd2oac4 base-reactants-pd2oac4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/185
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C8H12O8Pd2
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 O22 2.056101
Pd1 O24 2.055295
Pd1 O7 2.055791
Pd1 O15 2.055291
Pd1 Pd2 2.603208
Pd2 O25 2.055811
Pd2 O23 2.056285
Pd2 O14 2.055108
Pd2 O8 2.055303
H3 C5 1.109325
H4 C5 1.104907
C5 H9 1.104925
C5 C6 1.512579
C6 O7 1.278964
C6 O8 1.279012
H10 C12 1.104833
H11 C12 1.109320
C12 H16 1.104976
C12 C13 1.512543
C13 O14 1.279043
C13 O15 1.279001
H17 C19 1.104989
H18 C19 1.104837
C19 H20 1.109338
C19 C21 1.512682
C21 O22 1.279030
C21 O23 1.278998
O24 C26 1.279020
O25 C26 1.278932
C26 C28 1.512668
H27 C28 1.109318
C28 H29 1.104994
C28 H30 1.104823

Solvation input

CPCM Dielectric -0.00925062Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
H 1.2000
C 1.8500
O 2.2940

Total SCF energy

Value Units
Total Energy -1166.70258183 Eh
Nuclear Repulsion 1996.56339852 Eh
Electronic Energy -3163.26598035 Eh
One Electron Energy -5681.81497968 Eh
Two Electron Energy 2518.54899933 Eh
Potential Energy -2171.31168068 Eh
Kinetic Energy 1004.60909885 Eh
Virial Ratio 2.16134981
MP2 Energy -1168.71788268 Eh
Dispersion correction -0.025453731 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.19213 0.17737 -0.01476
y -0.69179 0.64155 -0.05025
z 0.86903 -0.80494 0.06409
μ [Debye] 0.21038

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1166.70258183 Eh
CPCM Dielectric -0.00925062 Eh
Nuclear Repulsion 1996.56339852 Eh
MP2 Energy -1168.71788268 Eh
Dispersion correction -0.025453731 Eh

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