GENERAL INFO

Title: /3i-pad3/3i-pad3-25-ts-t5-t6/3i-pad3-25-ts-t5-t6-orcasp 3i-pad3-25-ts-t5-t6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4508
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 O2 2.140299
Pd1 C10 2.177381
Pd1 O27 1.985631
Pd1 P31 2.400949
O2 H3 0.973672
O2 B4 1.520609
B4 O7 1.566564
B4 O6 1.430252
B4 O5 1.434389
O5 H30 0.972109
O6 H29 0.971113
O7 H9 0.977941
O7 H8 1.223350
H8 C10 1.427938
C10 C12 1.437958
C10 C11 1.401058
C11 C15 1.425624
C11 H22 1.103527
C12 H20 1.102037
C12 C13 1.385558
C13 C14 1.428152
C13 H21 1.102108
C14 C19 1.424344
C14 C15 1.443675
C15 C16 1.426420
C16 H25 1.101575
C16 C17 1.387087
C17 H26 1.100627
C17 C18 1.421442
C18 C19 1.388202
C18 H23 1.100646
C19 H24 1.101424
O27 H28 0.978177
P31 C32 1.944307
P31 C57 1.941026
P31 C82 1.939962
C32 C41 1.551201
C32 C46 1.551075
C32 C33 1.552965
C33 H35 1.111128
C33 H34 1.103785
C33 C36 1.541394
C36 H48 1.111031
C36 C47 1.539181
C36 C37 1.536861
C37 H40 1.111335
C37 H38 1.111364
C37 C39 1.536620
C39 H45 1.110859
C39 C44 1.539353
C39 C41 1.544069
C41 H42 1.110583
C41 H43 1.105047
C44 C49 1.538686
C44 H56 1.111265
C44 H55 1.111526
C46 H53 1.106939
C46 C49 1.544577
C46 H52 1.105967
C47 H50 1.111197
C47 H51 1.111477
C47 C49 1.539252
C49 H54 1.110955
C57 C76 1.554367
C57 C58 1.549505
C57 C79 1.557840
C58 C61 1.543364
C58 H59 1.108271
C58 H60 1.106098
C61 C73 1.539821
C61 H62 1.111348
C61 C63 1.538104
C63 H65 1.112256
C63 H64 1.111440
C63 C66 1.537578
C66 H67 1.110883
C66 C76 1.545343
C66 C68 1.536907
C68 C69 1.537626
C68 H71 1.107164
C68 H72 1.111894
C69 C79 1.543981
C69 H70 1.111278
C69 C73 1.539716
C73 H75 1.111375
C73 H74 1.111948
C76 H77 1.106628
C76 H78 1.106788
C79 H81 1.110613
C79 H80 1.104918
C82 C83 1.555178
C82 C101 1.559553
C82 C104 1.551155
C83 C86 1.541465
C83 H85 1.106287
C83 H84 1.107821
C86 C98 1.538937
C86 H87 1.111139
C86 C88 1.536815
C88 H90 1.109765
C88 H89 1.111978
C88 C91 1.536853
C91 H92 1.111256
C91 C101 1.542703
C91 C93 1.538884
C93 C94 1.538897
C93 H96 1.111994
C93 H97 1.111814
C94 C98 1.539391
C94 C104 1.547104
C94 H95 1.111478
C98 H99 1.112068
C98 H100 1.111554
C101 H103 1.102402
C101 H102 1.107312
C104 H105 1.106216
C104 H106 1.108553

Solvation input

CPCM Dielectric -0.01347741Eh

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 -2422.90791631 Eh
Nuclear Repulsion 7750.48027763 Eh
Electronic Energy -10173.38819393 Eh
One Electron Energy -18808.89865122 Eh
Two Electron Energy 8635.51045728 Eh
Potential Energy -4757.93698026 Eh
Kinetic Energy 2335.02906395 Eh
Virial Ratio 2.03763501
MP2 Energy -2426.92926622 Eh
Dispersion correction -0.101376682 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 117.58377 -116.35183 1.23195
y -45.27530 44.90932 -0.36598
z -37.88134 38.43971 0.55837
μ [Debye] 3.56162

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2422.90791631 Eh
CPCM Dielectric -0.01347741 Eh
Nuclear Repulsion 7750.48027763 Eh
MP2 Energy -2426.92926622 Eh
Dispersion correction -0.101376682 Eh

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