GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-14-ts-t1-t2/3aa-adbrettphos-14-ts-t1-t2-orcasp 3aa-adbrettphos-14-ts-t1-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5122
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 O4 2.095436
Pd1 C9 2.155992
Pd1 O2 1.998168
Pd1 P28 2.374896
O2 H3 0.977788
O4 H6 0.985864
O4 B7 1.486739
O5 H27 0.970647
O5 B7 1.417670
B7 O8 1.411506
O8 H26 0.971910
C9 C10 1.402952
C9 C11 1.437407
C10 H21 1.101832
C10 C14 1.424169
C11 C12 1.384825
C11 H19 1.101346
C12 C13 1.430023
C12 H20 1.102125
C13 C14 1.443307
C13 C18 1.424016
C14 C15 1.426642
C15 C16 1.387024
C15 H24 1.101655
C16 H25 1.100561
C16 C17 1.421630
C17 C18 1.388781
C17 H22 1.100724
C18 H23 1.101410
P28 C79 1.887259
P28 C54 1.932149
P28 C29 1.915755
C29 C30 1.552559
C29 C51 1.549889
C29 C48 1.546774
C30 H31 1.109129
C30 C33 1.541635
C30 H32 1.108446
C33 C35 1.538445
C33 C45 1.540239
C33 H34 1.111161
C35 C37 1.538928
C35 H36 1.111952
C35 H44 1.111847
C37 C39 1.539051
C37 H38 1.111958
C37 C48 1.547237
C39 H42 1.111973
C39 H43 1.111835
C39 C40 1.538029
C40 C45 1.540167
C40 C51 1.540637
C40 H41 1.111417
C45 H47 1.111883
C45 H46 1.109445
C48 H50 1.108344
C48 H49 1.106067
C51 H53 1.111275
C51 H52 1.104957
C54 C76 1.556333
C54 C73 1.547917
C54 C55 1.548631
C55 C58 1.540922
C55 H57 1.107125
C55 H56 1.109723
C58 H59 1.111560
C58 C70 1.540160
C58 C60 1.539591
C60 C62 1.540712
C60 H69 1.111627
C60 H61 1.112219
C62 C73 1.546515
C62 H63 1.111811
C62 C64 1.537781
C64 H67 1.111666
C64 C65 1.536680
C64 H68 1.111881
C65 C76 1.541817
C65 H66 1.110487
C65 C70 1.539653
C70 H72 1.111927
C70 H71 1.109550
C73 H75 1.108611
C73 H74 1.099968
C76 H78 1.109231
C76 H77 1.106264
C79 C80 1.430031
C79 C96 1.425791
C80 O91 1.361955
C80 C81 1.401529
C81 C83 1.398216
C81 H82 1.097081
C83 H84 1.097357
C83 C85 1.399269
C85 C96 1.430621
C85 O86 1.368534
O86 C87 1.413098
C87 H90 1.113808
C87 H88 1.113340
C87 H89 1.105678
O91 C92 1.413048
C92 H93 1.112333
C92 H94 1.106486
C92 H95 1.112872
C96 C97 1.507600
C97 C124 1.420287
C97 C98 1.432174
C98 C99 1.532211
C98 C109 1.409555
C99 C100 1.542079
C99 C105 1.537416
C99 H104 1.107655
C100 H101 1.104968
C100 H102 1.110144
C100 H103 1.109316
C105 H106 1.109720
C105 H108 1.108765
C105 H107 1.106575
C109 H110 1.100407
C109 C111 1.408129
C111 C112 1.402089
C111 C114 1.523600
C112 C124 1.408581
C112 H113 1.102089
C114 H115 1.112403
C114 C116 1.538252
C114 C120 1.537844
C116 H117 1.109845
C116 H119 1.109168
C116 H118 1.109335
C120 H122 1.109140
C120 H121 1.109607
C120 H123 1.108241
C124 C125 1.524119
C125 C127 1.540776
C125 H126 1.107579
C125 C131 1.537353
C127 H129 1.109430
C127 H128 1.105495
C127 H130 1.110338
C131 H134 1.109299
C131 H133 1.110486
C131 H132 1.109708

Solvation input

CPCM Dielectric -0.01843374Eh

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 -3000.10981252 Eh
Nuclear Repulsion 11763.73933384 Eh
Electronic Energy -14763.84914636 Eh
One Electron Energy -27605.91947654 Eh
Two Electron Energy 12842.07033017 Eh
Potential Energy -5909.90741635 Eh
Kinetic Energy 2909.79760383 Eh
Virial Ratio 2.03103728
MP2 Energy -3005.20511972 Eh
Dispersion correction -0.135442479 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 63.13070 -61.59723 1.53347
y 83.32330 -80.65116 2.67214
z -16.12078 15.29526 -0.82552
μ [Debye] 8.10724

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3000.10981252 Eh
CPCM Dielectric -0.01843374 Eh
Nuclear Repulsion 11763.73933384 Eh
MP2 Energy -3005.20511972 Eh
Dispersion correction -0.135442479 Eh

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