GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-05-c2/3aa-adbrettphos-05-c2-orcasp 3aa-adbrettphos-05-c2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5140
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 O7 2.227573
Pd1 O2 2.166146
Pd1 P28 2.287221
Pd1 C9 1.976020
O2 B4 1.539190
O2 H3 0.976367
B4 O7 1.530590
B4 O6 1.434285
B4 O5 1.449375
O5 H27 0.972508
O6 H26 0.971651
O7 H8 0.976151
C9 C10 1.391119
C9 C11 1.433625
C10 H21 1.098215
C10 C14 1.427809
C11 H19 1.101076
C11 C12 1.387208
C12 H20 1.102049
C12 C13 1.426135
C13 C14 1.441901
C13 C18 1.424884
C14 C15 1.426298
C15 H24 1.101692
C15 C16 1.388099
C16 H25 1.100890
C16 C17 1.421558
C17 H22 1.100567
C17 C18 1.388480
C18 H23 1.101608
P28 C79 1.906168
P28 C54 1.921176
P28 C29 1.945647
C29 C48 1.541773
C29 C30 1.548396
C29 C51 1.552375
C30 H32 1.106960
C30 H31 1.106115
C30 C33 1.541513
C33 C35 1.539918
C33 H34 1.111042
C33 C45 1.536897
C35 H36 1.111939
C35 C37 1.539733
C35 H44 1.111224
C37 C48 1.545245
C37 H38 1.111524
C37 C39 1.537918
C39 H42 1.111500
C39 C40 1.538402
C39 H43 1.111600
C40 H41 1.111084
C40 C45 1.537051
C40 C51 1.543328
C45 H46 1.110454
C45 H47 1.111444
C48 H50 1.108618
C48 H49 1.103415
C51 H53 1.106359
C51 H52 1.105423
C54 C76 1.558516
C54 C55 1.544070
C54 C73 1.542685
C55 H56 1.099840
C55 C58 1.541001
C55 H57 1.105093
C58 H59 1.111146
C58 C70 1.536582
C58 C60 1.537951
C60 C62 1.538086
C60 H61 1.108745
C60 H69 1.111943
C62 C73 1.544396
C62 H63 1.111301
C62 C64 1.539060
C64 C65 1.540619
C64 H68 1.111317
C64 H67 1.111963
C65 H66 1.110959
C65 C70 1.537764
C65 C76 1.542783
C70 H72 1.111588
C70 H71 1.110842
C73 H74 1.105514
C73 H75 1.108085
C76 H78 1.104794
C76 H77 1.112043
C79 C96 1.432883
C79 C80 1.443200
C80 C81 1.400977
C80 O91 1.357798
C81 H82 1.096931
C81 C83 1.395257
C83 H84 1.097292
C83 C85 1.398375
C85 C96 1.433655
C85 O86 1.369833
O86 C87 1.412950
C87 H88 1.113680
C87 H90 1.113493
C87 H89 1.105722
O91 C92 1.418811
C92 H94 1.113116
C92 H93 1.112651
C92 H95 1.109654
C96 C97 1.512634
C97 C98 1.424194
C97 C124 1.430012
C98 C109 1.407160
C98 C99 1.527157
C99 C100 1.541275
C99 H104 1.106215
C99 C105 1.539076
C100 H101 1.109784
C100 H102 1.104226
C100 H103 1.110068
C105 H106 1.109066
C105 H108 1.106524
C105 H107 1.109476
C109 H110 1.101024
C109 C111 1.402368
C111 C112 1.403280
C111 C114 1.522175
C112 C124 1.406696
C112 H113 1.100456
C114 H115 1.112089
C114 C116 1.537263
C114 C120 1.539064
C116 H117 1.107958
C116 H118 1.109896
C116 H119 1.109305
C120 H122 1.110041
C120 H121 1.108304
C120 H123 1.109623
C124 C125 1.531765
C125 H126 1.109268
C125 C131 1.536466
C125 C127 1.541886
C127 H129 1.110135
C127 H130 1.104067
C127 H128 1.108558
C131 H134 1.106374
C131 H133 1.109560
C131 H132 1.106666

Solvation input

CPCM Dielectric -0.01876188Eh

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 -3000.16562640 Eh
Nuclear Repulsion 11736.21655920 Eh
Electronic Energy -14736.38218560 Eh
One Electron Energy -27549.44397025 Eh
Two Electron Energy 12813.06178465 Eh
Potential Energy -5910.05417783 Eh
Kinetic Energy 2909.88855142 Eh
Virial Ratio 2.03102424
MP2 Energy -3005.26124808 Eh
Dispersion correction -0.136251812 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 230.43697 -227.66768 2.76929
y -111.44752 111.01282 -0.43470
z 28.12105 -27.15680 0.96425
μ [Debye] 7.53491

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3000.1656264 Eh
CPCM Dielectric -0.01876188 Eh
Nuclear Repulsion 11736.2165592 Eh
MP2 Energy -3005.26124808 Eh
Dispersion correction -0.136251812 Eh

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