GENERAL INFO

Title: /3a-pph3/3a-pph3-22-c5/3a-pph3-22-c5-orcasp 3a-pph3-22-c5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5174
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C28H28BO5PPd
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 P31 2.253522
Pd1 O27 2.260925
Pd1 O2 2.079320
Pd1 C10 1.976104
O2 B4 1.329999
H3 O27 0.977635
B4 O6 1.422314
B4 O5 1.406716
O5 H29 0.975560
O6 H30 0.972911
O7 H8 0.979211
O7 H9 0.982132
C10 C12 1.428510
C10 C11 1.391633
C11 C15 1.427031
C11 H22 1.100993
C12 H20 1.100656
C12 C13 1.388474
C13 C14 1.423811
C13 H21 1.101643
C14 C15 1.443843
C14 C19 1.425850
C15 C16 1.427446
C16 H25 1.101493
C16 C17 1.386989
C17 H26 1.100899
C17 C18 1.422311
C18 C19 1.387103
C18 H23 1.100694
C19 H24 1.101667
O27 H28 1.013491
P31 C54 1.845384
P31 C32 1.839110
P31 C43 1.837891
C32 C33 1.410885
C32 C41 1.410972
C33 C35 1.402294
C33 H34 1.100923
C35 H36 1.100749
C35 C37 1.405255
C37 H38 1.100870
C37 C39 1.403465
C39 C41 1.404032
C39 H40 1.100462
C41 H42 1.104595
C43 C52 1.411878
C43 C44 1.406776
C44 H45 1.099887
C44 C46 1.404495
C46 C48 1.402382
C46 H47 1.100626
C48 C49 1.405601
C48 H51 1.100554
C49 C52 1.399619
C49 H50 1.100195
C52 H53 1.100311
C54 C63 1.409393
C54 C55 1.412808
C55 C57 1.401497
C55 H56 1.100185
C57 H58 1.100839
C57 C59 1.405126
C59 H60 1.100657
C59 C61 1.402585
C61 C63 1.404281
C61 H62 1.100713
C63 H64 1.099592

Solvation input

CPCM Dielectric -0.01834691Eh

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
P 2.1200

Total SCF energy

Value Units
Total Energy -1949.27152925 Eh
Nuclear Repulsion 4457.52859590 Eh
Electronic Energy -6406.80012515 Eh
One Electron Energy -11596.23384195 Eh
Two Electron Energy 5189.43371681 Eh
Potential Energy -3812.76058910 Eh
Kinetic Energy 1863.48905985 Eh
Virial Ratio 2.04603326
MP2 Energy -1952.24844963 Eh
Dispersion correction -0.064356407 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 41.07602 -41.72683 -0.65081
y 75.35200 -72.94339 2.40861
z -62.83669 63.17220 0.33551
μ [Debye] 6.39883

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1949.27152925 Eh
CPCM Dielectric -0.01834691 Eh
Nuclear Repulsion 4457.5285959 Eh
MP2 Energy -1952.24844963 Eh
Dispersion correction -0.064356407 Eh

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