GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-01-rxt/3aa-adbrettphos-01-rxt-orcasp 3aa-adbrettphos-01-rxt-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5148
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 2.002915
Pd1 O4 2.154396
Pd1 O8 2.154745
Pd1 P28 2.294706
O2 H3 0.980457
O4 B7 1.553487
O4 H6 0.980816
O5 B7 1.437062
O5 H26 0.971361
B7 C9 1.609797
B7 O8 1.547285
O8 H27 0.986543
C9 C10 1.393115
C9 C11 1.431217
C10 C14 1.425707
C10 H21 1.102138
C11 C12 1.386683
C11 H19 1.103069
C12 H20 1.102064
C12 C13 1.425856
C13 C18 1.425934
C13 C14 1.443736
C14 C15 1.426549
C15 C16 1.387249
C15 H24 1.101634
C16 C17 1.422062
C16 H25 1.100840
C17 H22 1.100848
C17 C18 1.387480
C18 H23 1.101764
P28 C29 1.929475
P28 C79 1.886989
P28 C54 1.913153
C29 C48 1.547779
C29 C51 1.547384
C29 C30 1.555075
C30 H32 1.109383
C30 C33 1.541957
C30 H31 1.103828
C33 C45 1.536310
C33 H34 1.109287
C33 C35 1.539407
C35 H36 1.109424
C35 H44 1.111635
C35 C37 1.539387
C37 C39 1.539832
C37 C48 1.541128
C37 H38 1.111520
C39 H42 1.112266
C39 H43 1.111401
C39 C40 1.540834
C40 C45 1.537659
C40 H41 1.111692
C40 C51 1.546069
C45 H47 1.111615
C45 H46 1.111404
C48 H50 1.108856
C48 H49 1.107433
C51 H52 1.108628
C51 H53 1.100314
C54 C55 1.550355
C54 C76 1.547973
C54 C73 1.552527
C55 C58 1.540949
C55 H56 1.103778
C55 H57 1.111188
C58 H59 1.111273
C58 C70 1.537789
C58 C60 1.540444
C60 H69 1.111735
C60 C62 1.540476
C60 H61 1.109365
C62 C73 1.541342
C62 C64 1.538222
C62 H63 1.111001
C64 H67 1.111887
C64 H68 1.111696
C64 C65 1.538936
C65 H66 1.111838
C65 C70 1.538815
C65 C76 1.547685
C70 H71 1.111899
C70 H72 1.111710
C73 H75 1.109468
C73 H74 1.107658
C76 H77 1.107747
C76 H78 1.105637
C79 C96 1.425705
C79 C80 1.429512
C80 O91 1.362565
C80 C81 1.401345
C81 C83 1.398362
C81 H82 1.097080
C83 H84 1.097318
C83 C85 1.399848
C85 C96 1.428661
C85 O86 1.367717
O86 C87 1.414103
C87 H89 1.113102
C87 H88 1.113604
C87 H90 1.105604
O91 C92 1.413562
C92 H94 1.106394
C92 H93 1.112192
C92 H95 1.112813
C96 C97 1.505644
C97 C98 1.430342
C97 C124 1.422101
C98 C109 1.408057
C98 C99 1.531621
C99 H104 1.108066
C99 C105 1.537855
C99 C100 1.541909
C100 H103 1.110103
C100 H102 1.105045
C100 H101 1.109421
C105 H107 1.109422
C105 H106 1.108850
C105 H108 1.106895
C109 H110 1.100742
C109 C111 1.407289
C111 C114 1.521896
C111 C112 1.403768
C112 C124 1.409445
C112 H113 1.100754
C114 C116 1.540195
C114 C120 1.534879
C114 H115 1.110742
C116 H119 1.109641
C116 H118 1.110165
C116 H117 1.108538
C120 H121 1.107779
C120 H122 1.109862
C120 H123 1.109199
C124 C125 1.525865
C125 C127 1.542488
C125 C131 1.536009
C125 H126 1.108565
C127 H128 1.104573
C127 H129 1.109628
C127 H130 1.110288
C131 H134 1.110411
C131 H133 1.109596
C131 H132 1.109157

Solvation input

CPCM Dielectric -0.01745468Eh

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 -3000.13689070 Eh
Nuclear Repulsion 11729.03813050 Eh
Electronic Energy -14729.17502120 Eh
One Electron Energy -27536.35276948 Eh
Two Electron Energy 12807.17774828 Eh
Potential Energy -5909.91039224 Eh
Kinetic Energy 2909.77350153 Eh
Virial Ratio 2.03105513
MP2 Energy -3005.22536992 Eh
Dispersion correction -0.135097667 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 55.86477 -52.58520 3.27957
y -40.30767 39.10838 -1.19929
z 70.40125 -68.24203 2.15922
μ [Debye] 10.43566

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3000.1368907 Eh
CPCM Dielectric -0.01745468 Eh
Nuclear Repulsion 11729.0381305 Eh
MP2 Energy -3005.22536992 Eh
Dispersion correction -0.135097667 Eh

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