GENERAL INFO

Title: /3i-pad3/3i-pad3-17-ts-t2-t3/3i-pad3-17-ts-t2-t3-orcasp 3i-pad3-17-ts-t2-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4524
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H58BO5PPd
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 2.470572
Pd1 C12 2.028207
Pd1 O2 2.004977
O2 H3 0.977311
O4 H5 0.976862
O4 H6 0.983617
O7 H8 0.974782
O7 B9 1.394667
B9 O11 1.373968
B9 O10 1.363517
O10 H29 0.990140
O11 H30 0.974051
C12 C14 1.434344
C12 C13 1.399626
C13 H24 1.101387
C13 C17 1.430166
C14 H22 1.101425
C14 C15 1.387660
C15 H23 1.102437
C15 C16 1.425309
C16 C17 1.441499
C16 C21 1.425354
C17 C18 1.426296
C18 C19 1.387325
C18 H27 1.101616
C19 H28 1.100794
C19 C20 1.421662
C20 C21 1.387465
C20 H25 1.100609
C21 H26 1.101565
P31 C57 1.938567
P31 C82 1.937681
P31 C32 1.931585
C32 C54 1.549478
C32 C33 1.556386
C32 C51 1.551844
C33 H50 1.103304
C33 C34 1.540729
C33 H49 1.108914
C34 C36 1.537103
C34 H35 1.110626
C34 C46 1.540157
C36 C39 1.537094
C36 H38 1.111587
C36 H37 1.110015
C39 C41 1.538626
C39 H40 1.111007
C39 C51 1.542630
C41 H42 1.111346
C41 C43 1.539109
C41 H45 1.111823
C43 C54 1.545219
C43 H44 1.111139
C43 C46 1.540196
C46 H47 1.111499
C46 H48 1.111465
C51 H53 1.106797
C51 H52 1.106590
C54 H56 1.108365
C54 H55 1.106278
C57 C76 1.557273
C57 C79 1.552921
C57 C58 1.548896
C58 H75 1.107802
C58 H74 1.107032
C58 C59 1.545565
C59 C71 1.539315
C59 H60 1.111099
C59 C61 1.539552
C61 C64 1.538930
C61 H62 1.111359
C61 H63 1.111919
C64 C76 1.542864
C64 H65 1.111293
C64 C66 1.537106
C66 H67 1.111428
C66 H70 1.110241
C66 C68 1.537061
C68 H69 1.111087
C68 C79 1.542031
C68 C71 1.539434
C71 H73 1.111732
C71 H72 1.111300
C76 H77 1.105607
C76 H78 1.107546
C79 H81 1.108653
C79 H80 1.105411
C82 C83 1.549382
C82 C104 1.555737
C82 C101 1.558976
C83 C86 1.546041
C83 H85 1.108625
C83 H84 1.107496
C86 H87 1.111433
C86 C98 1.538736
C86 C88 1.539937
C88 C90 1.539578
C88 H89 1.112143
C88 H97 1.111596
C90 C92 1.537199
C90 C101 1.541932
C90 H91 1.111278
C92 H95 1.110073
C92 H96 1.111867
C92 C93 1.537266
C93 H94 1.111182
C93 C104 1.542331
C93 C98 1.538453
C98 H99 1.111933
C98 H100 1.111676
C101 H102 1.104771
C101 H103 1.108382
C104 H105 1.106420
C104 H106 1.107850

Solvation input

CPCM Dielectric -0.01344737Eh

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 -2422.93055034 Eh
Nuclear Repulsion 7752.73861062 Eh
Electronic Energy -10175.66916096 Eh
One Electron Energy -18812.60127716 Eh
Two Electron Energy 8636.93211620 Eh
Potential Energy -4758.12804564 Eh
Kinetic Energy 2335.19749530 Eh
Virial Ratio 2.03756987
MP2 Energy -2426.94810212 Eh
Dispersion correction -0.102820444 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 115.82591 -114.59245 1.23346
y 49.16556 -48.00658 1.15898
z 28.02340 -26.95665 1.06676
μ [Debye] 5.08527

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2422.93055034 Eh
CPCM Dielectric -0.01344737 Eh
Nuclear Repulsion 7752.73861062 Eh
MP2 Energy -2426.94810212 Eh
Dispersion correction -0.102820444 Eh

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