GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-02-ts-rxt-c1/3aa-adbrettphos-02-ts-rxt-c1-orcasp 3aa-adbrettphos-02-ts-rxt-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5146
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 2.123895
Pd1 P28 2.283252
Pd1 O7 2.011144
O2 B5 1.570278
O2 H4 0.977656
O3 H27 0.970965
O3 B5 1.438570
B5 C9 1.631744
B5 O6 1.477425
O6 H26 0.974380
O7 H8 0.979995
C9 C10 1.396690
C9 C11 1.434939
C10 H21 1.101378
C10 C14 1.424436
C11 H19 1.101753
C11 C12 1.386284
C12 C13 1.427498
C12 H20 1.102129
C13 C14 1.442938
C13 C18 1.425590
C14 C15 1.426987
C15 C16 1.387883
C15 H24 1.101835
C16 C17 1.421836
C16 H25 1.100793
C17 H22 1.100732
C17 C18 1.388480
C18 H23 1.101757
P28 C54 1.943914
P28 C29 1.925749
P28 C79 1.883802
C29 C48 1.556889
C29 C51 1.544507
C29 C30 1.545946
C30 H47 1.101741
C30 H46 1.106716
C30 C31 1.540919
C31 H32 1.111795
C31 C43 1.537356
C31 C33 1.537489
C33 H34 1.110398
C33 C36 1.537527
C33 H35 1.111628
C36 C48 1.542609
C36 C38 1.538749
C36 H37 1.108277
C38 H42 1.111902
C38 H39 1.111485
C38 C40 1.538019
C40 C51 1.544705
C40 H41 1.111722
C40 C43 1.537415
C43 H45 1.109633
C43 H44 1.111706
C48 H49 1.111471
C48 H50 1.107171
C51 H52 1.101446
C51 H53 1.103398
C54 C55 1.549930
C54 C76 1.547302
C54 C73 1.546656
C55 C56 1.543455
C55 H72 1.102935
C55 H71 1.109948
C56 C68 1.540692
C56 H57 1.111123
C56 C58 1.536612
C58 H59 1.111927
C58 C61 1.536812
C58 H60 1.111378
C61 H62 1.111189
C61 C73 1.544236
C61 C63 1.540146
C63 H67 1.111604
C63 H64 1.111439
C63 C65 1.539480
C65 C68 1.538954
C65 H66 1.111260
C65 C76 1.541638
C68 H70 1.110977
C68 H69 1.111436
C73 H74 1.106276
C73 H75 1.105215
C76 H77 1.110132
C76 H78 1.107232
C79 C80 1.436843
C79 C96 1.419304
C80 O81 1.363551
C80 C86 1.398393
O81 C82 1.417593
C82 H85 1.112773
C82 H84 1.105797
C82 H83 1.110983
C86 C88 1.397193
C86 H87 1.097438
C88 H89 1.097403
C88 C90 1.398233
C90 O91 1.370243
C90 C96 1.430710
O91 C92 1.412091
C92 H95 1.105677
C92 H94 1.113755
C92 H93 1.113905
C96 C97 1.500022
C97 C124 1.420365
C97 C98 1.426427
C98 C99 1.533888
C98 C109 1.406489
C99 C101 1.542147
C99 C105 1.538894
C99 H100 1.112245
C101 H103 1.102772
C101 H104 1.110060
C101 H102 1.109238
C105 H106 1.108439
C105 H107 1.109909
C105 H108 1.106989
C109 H110 1.099931
C109 C111 1.406284
C111 C112 1.402681
C111 C114 1.522529
C112 C124 1.406657
C112 H113 1.100974
C114 C119 1.538533
C114 C115 1.537274
C114 H123 1.112208
C115 H118 1.109370
C115 H116 1.109747
C115 H117 1.108316
C119 H121 1.108288
C119 H120 1.109810
C119 H122 1.109560
C124 C125 1.526689
C125 C131 1.537107
C125 H126 1.110881
C125 C127 1.540115
C127 H129 1.109725
C127 H130 1.110193
C127 H128 1.104444
C131 H133 1.109124
C131 H134 1.109279
C131 H132 1.107457

Solvation input

CPCM Dielectric -0.01990848Eh

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 -3000.10253387 Eh
Nuclear Repulsion 11719.66915086 Eh
Electronic Energy -14719.77168473 Eh
One Electron Energy -27516.58912762 Eh
Two Electron Energy 12796.81744289 Eh
Potential Energy -5910.02260880 Eh
Kinetic Energy 2909.92007493 Eh
Virial Ratio 2.03099139
MP2 Energy -3005.19085984 Eh
Dispersion correction -0.136042589 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -109.13864 107.10623 -2.03241
y 95.37802 -93.34549 2.03253
z -179.92844 178.86299 -1.06544
μ [Debye] 7.79177

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3000.10253387 Eh
CPCM Dielectric -0.01990848 Eh
Nuclear Repulsion 11719.66915086 Eh
MP2 Energy -3005.19085984 Eh
Dispersion correction -0.136042589 Eh

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