GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-22-c5/3aa-adbrettphos-22-c5-orcasp 3aa-adbrettphos-22-c5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5106
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C53H74BO7PPd
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 2.124554
Pd1 P31 2.315447
Pd1 C10 1.988178
O2 B4 1.344719
H3 O27 1.006377
B4 O5 1.385408
B4 O6 1.424577
O5 H29 0.973626
O6 H30 0.975375
O7 H9 0.983071
O7 H8 0.981416
C10 C11 1.396389
C10 C12 1.426291
C11 C15 1.426185
C11 H22 1.100439
C12 C13 1.388509
C12 H20 1.095223
C13 H21 1.101799
C13 C14 1.422777
C14 C19 1.425672
C14 C15 1.442957
C15 C16 1.427989
C16 H25 1.101681
C16 C17 1.386954
C17 H26 1.100928
C17 C18 1.422576
C18 H23 1.100703
C18 C19 1.387251
C19 H24 1.101765
O27 H28 0.984448
P31 C82 1.922523
P31 C57 1.923745
P31 C32 1.957446
C32 C33 1.540881
C32 C51 1.551298
C32 C54 1.551212
C33 H34 1.108917
C33 H35 1.104489
C33 C36 1.543356
C36 C48 1.538485
C36 H37 1.111543
C36 C38 1.539176
C38 H39 1.111552
C38 C40 1.540632
C38 H47 1.111418
C40 C51 1.543369
C40 C42 1.535975
C40 H41 1.111179
C42 H45 1.110554
C42 H46 1.111608
C42 C43 1.536398
C43 H44 1.111035
C43 C48 1.538809
C43 C54 1.543611
C48 H50 1.111347
C48 H49 1.111864
C51 H52 1.102126
C51 H53 1.109349
C54 H56 1.104976
C54 H55 1.104532
C57 C79 1.558411
C57 C58 1.545694
C57 C76 1.541719
C58 H60 1.107309
C58 C61 1.543713
C58 H59 1.102005
C61 C73 1.536489
C61 H62 1.111039
C61 C63 1.536987
C63 H72 1.112019
C63 H64 1.107918
C63 C65 1.537823
C65 C76 1.543403
C65 H66 1.111444
C65 C67 1.539324
C67 C68 1.540042
C67 H71 1.111330
C67 H70 1.112256
C68 C73 1.538117
C68 C79 1.543585
C68 H69 1.111378
C73 H74 1.109302
C73 H75 1.111591
C76 H77 1.103479
C76 H78 1.107170
C79 H81 1.103946
C79 H80 1.110708
C82 C83 1.441770
C82 C99 1.436962
C83 O94 1.355906
C83 C84 1.400172
C84 H85 1.096517
C84 C86 1.393214
C86 H87 1.097118
C86 C88 1.397344
C88 C99 1.434704
C88 O89 1.371427
O89 C90 1.413530
C90 H93 1.113308
C90 H91 1.113651
C90 H92 1.105714
O94 C95 1.414172
C95 H98 1.110619
C95 H97 1.105018
C95 H96 1.113265
C99 C100 1.514798
C100 C127 1.428783
C100 C101 1.424859
C101 C112 1.406444
C101 C102 1.526836
C102 C108 1.538665
C102 C103 1.541206
C102 H107 1.106434
C103 H104 1.110057
C103 H106 1.104556
C103 H105 1.109742
C108 H109 1.106749
C108 H110 1.109144
C108 H111 1.109385
C112 H113 1.101043
C112 C114 1.403237
C114 C115 1.402841
C114 C117 1.521856
C115 H116 1.101352
C115 C127 1.406708
C117 H118 1.112085
C117 C119 1.537634
C117 C123 1.538774
C119 H122 1.109901
C119 H120 1.109305
C119 H121 1.107861
C123 H124 1.109991
C123 H126 1.108337
C123 H125 1.109552
C127 C128 1.530546
C128 C130 1.541970
C128 H129 1.107596
C128 C134 1.537651
C130 H131 1.109956
C130 H132 1.104003
C130 H133 1.109659
C134 H136 1.105317
C134 H137 1.108364
C134 H135 1.109278

Solvation input

CPCM Dielectric -0.02022326Eh

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 -3076.40260738 Eh
Nuclear Repulsion 12064.73669210 Eh
Electronic Energy -15141.13929949 Eh
One Electron Energy -28310.29338612 Eh
Two Electron Energy 13169.15408664 Eh
Potential Energy -6062.37196714 Eh
Kinetic Energy 2985.96935975 Eh
Virial Ratio 2.03028606
MP2 Energy -3081.62331982 Eh
Dispersion correction -0.138132169 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -224.90827 221.71354 -3.19473
y -100.29504 101.37874 1.08370
z -37.23681 36.29141 -0.94540
μ [Debye] 8.90517

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3076.40260738 Eh
CPCM Dielectric -0.02022326 Eh
Nuclear Repulsion 12064.7366921 Eh
MP2 Energy -3081.62331982 Eh
Dispersion correction -0.138132169 Eh

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