Title: /unlig-pdoh2/unlig-pdoh2-24-ts-int5t-int6t/unlig-pdoh2-24-ts-int5t-int6t-orcasp unlig-pdoh2-24-ts-int5t-int6t-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2636
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C20H20B2O6Pd
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 O2 2.133041
Pd1 C7 2.026269
Pd1 O48 2.067079
Pd1 C29 2.142851
O2 H4 0.979184
O2 B5 1.417425
O3 H25 0.981168
O3 B5 1.361981
B5 O6 1.361169
O6 H24 0.973590
C7 C9 1.428770
C7 C8 1.392628
C8 H19 1.103175
C8 C12 1.428565
C9 H17 1.105179
C9 C10 1.388267
C10 C11 1.425014
C10 H18 1.102165
C11 C16 1.425770
C11 C12 1.442808
C12 C13 1.426628
C13 C14 1.387051
C13 H22 1.101693
C14 H23 1.100851
C14 C15 1.421837
C15 H20 1.100650
C15 C16 1.387197
C16 H21 1.101633
B26 O48 1.462896
B26 O46 1.394741
B26 O27 1.386917
O27 H28 0.971835
C29 C30 1.397975
C29 C44 1.434484
C30 H31 1.103603
C30 C32 1.427908
C32 C41 1.443580
C32 C33 1.426928
C33 H34 1.101702
C33 C35 1.387655
C35 H36 1.100826
C35 C37 1.421867
C37 H38 1.100585
C37 C39 1.387880
C39 H40 1.101558
C39 C41 1.424851
C41 C42 1.427207
C42 H43 1.102581
C42 C44 1.388787
C44 H45 1.103527
O46 H47 0.971435
O48 H49 0.978499

Solvation input

CPCM Dielectric -0.01756402Eh

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
C 1.8500

Total SCF energy

Value Units
Total Energy -1399.42305198 Eh
Nuclear Repulsion 2901.22437848 Eh
Electronic Energy -4300.64743047 Eh
One Electron Energy -7736.75636313 Eh
Two Electron Energy 3436.10893266 Eh
Potential Energy -2714.53513823 Eh
Kinetic Energy 1315.11208625 Eh
Virial Ratio 2.06410934
MP2 Energy -1401.87574079 Eh
Dispersion correction -0.043589844 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 16.51084 -16.98126 -0.47042
y 27.84764 -26.15694 1.69070
z -42.84911 42.94896 0.09985
μ [Debye] 4.46788

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1399.42305198 Eh
CPCM Dielectric -0.01756402 Eh
Nuclear Repulsion 2901.22437848 Eh
MP2 Energy -1401.87574079 Eh
Dispersion correction -0.043589844 Eh

Report data Creative Commons License
This HTML file Creative Commons License