GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-34-ya/3aa-adbrettphos-34-ya-orcasp 3aa-adbrettphos-34-ya-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5096
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C53H72BO6PPd
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 2.107576
Pd1 O7 1.986680
Pd1 C39 2.284072
Pd1 P28 2.291767
O2 B5 1.559949
O2 H4 0.978451
O3 H27 0.972417
O3 B5 1.462926
B5 C9 1.635436
B5 O6 1.461811
O6 H26 0.972864
O7 H8 0.997109
C9 C10 1.393993
C9 C11 1.431907
C10 H21 1.102856
C10 C14 1.426578
C11 C12 1.387526
C11 H19 1.104175
C12 C13 1.426343
C12 H20 1.102354
C13 C18 1.425993
C13 C14 1.444475
C14 C15 1.426995
C15 H24 1.101950
C15 C16 1.387450
C16 H25 1.100977
C16 C17 1.422113
C17 H22 1.100870
C17 C18 1.387756
C18 H23 1.101907
P28 C85 1.925746
P28 C29 1.857680
P28 C110 1.912072
C29 C38 1.412796
C29 C30 1.424476
C30 C32 1.402365
C30 O31 1.363338
O31 C77 1.414052
C32 H33 1.097412
C32 C34 1.402635
C34 H35 1.097682
C34 C36 1.400941
C36 C38 1.425683
C36 O37 1.365726
O37 C81 1.414179
C38 C39 1.510246
C39 C40 1.458264
C39 C66 1.448944
C40 C51 1.389058
C40 C41 1.525284
C41 H50 1.108373
C41 C42 1.540845
C41 C46 1.539325
C42 H45 1.109284
C42 H44 1.109781
C42 H43 1.104374
C46 H47 1.109344
C46 H49 1.107067
C46 H48 1.110487
C51 H52 1.100256
C51 C53 1.423337
C53 C56 1.522110
C53 C54 1.394022
C54 H55 1.098330
C54 C66 1.426641
C56 C57 1.529886
C56 H65 1.111931
C56 C61 1.540452
C57 H58 1.107800
C57 H60 1.110617
C57 H59 1.108023
C61 H64 1.108692
C61 H63 1.107940
C61 H62 1.110324
C66 C67 1.527360
C67 H68 1.106737
C67 C73 1.540460
C67 C69 1.535112
C69 H70 1.109309
C69 H72 1.109354
C69 H71 1.108704
C73 H74 1.106371
C73 H76 1.109513
C73 H75 1.109293
C77 H78 1.106045
C77 H79 1.112840
C77 H80 1.112513
C81 H83 1.113426
C81 H82 1.105373
C81 H84 1.113242
C85 C104 1.551153
C85 C107 1.549216
C85 C86 1.548696
C86 H88 1.107270
C86 H87 1.106462
C86 C89 1.542372
C89 C101 1.538851
C89 H90 1.111327
C89 C91 1.539235
C91 H92 1.111123
C91 H100 1.111522
C91 C93 1.538845
C93 C95 1.538610
C93 C104 1.541026
C93 H94 1.110497
C95 H98 1.111049
C95 H99 1.111575
C95 C96 1.538622
C96 H97 1.111364
C96 C107 1.544554
C96 C101 1.539195
C101 H103 1.111336
C101 H102 1.112147
C104 H106 1.106149
C104 H105 1.106855
C107 H109 1.106820
C107 H108 1.103538
C110 C132 1.549172
C110 C111 1.548201
C110 C129 1.546587
C111 C114 1.539780
C111 H112 1.108600
C111 H113 1.110471
C114 C126 1.538909
C114 C116 1.538253
C114 H115 1.110655
C116 H125 1.111583
C116 H117 1.111814
C116 C118 1.539125
C118 C120 1.540192
C118 C129 1.546680
C118 H119 1.111614
C120 H124 1.111621
C120 H123 1.111919
C120 C121 1.539921
C121 H122 1.110724
C121 C126 1.539107
C121 C132 1.540695
C126 H128 1.111569
C126 H127 1.110527
C129 H131 1.105865
C129 H130 1.108487
C132 H134 1.109003
C132 H133 1.110392

Solvation input

CPCM Dielectric -0.02227272Eh

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 -3000.13408621 Eh
Nuclear Repulsion 11623.94794484 Eh
Electronic Energy -14624.08203105 Eh
One Electron Energy -27325.78866211 Eh
Two Electron Energy 12701.70663106 Eh
Potential Energy -5909.92372642 Eh
Kinetic Energy 2909.78964021 Eh
Virial Ratio 2.03104845
MP2 Energy -3005.23297989 Eh
Dispersion correction -0.134548672 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.54070 -22.06940 3.47131
y -44.42400 39.78506 -4.63894
z 54.05758 -53.18368 0.87390
μ [Debye] 14.89360

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3000.13408621 Eh
CPCM Dielectric -0.02227272 Eh
Nuclear Repulsion 11623.94794484 Eh
MP2 Energy -3005.23297989 Eh
Dispersion correction -0.134548672 Eh

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