GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-13-t1/3aa-adbrettphos-13-t1-orcasp 3aa-adbrettphos-13-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5124
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 2.093916
Pd1 C9 2.312225
Pd1 O2 1.990929
Pd1 P28 2.379448
O2 H3 0.978551
O4 B7 1.569622
O4 H6 0.984993
O5 H27 0.972051
O5 B7 1.456797
B7 O8 1.442056
B7 C9 1.647250
O8 H26 0.973209
C9 C10 1.416226
C9 C11 1.442560
C10 C14 1.439506
C10 H21 1.101741
C11 H19 1.100402
C11 C12 1.378743
C12 H20 1.102020
C12 C13 1.436882
C13 C14 1.440118
C13 C18 1.423112
C14 C15 1.420493
C15 C16 1.390252
C15 H24 1.099766
C16 H25 1.100505
C16 C17 1.417831
C17 H22 1.100607
C17 C18 1.390298
C18 H23 1.101306
P28 C79 1.887309
P28 C29 1.919004
P28 C54 1.935402
C29 C30 1.552703
C29 C51 1.549789
C29 C48 1.548464
C30 H31 1.109008
C30 H32 1.107593
C30 C33 1.541420
C33 H34 1.111086
C33 C45 1.540336
C33 C35 1.538252
C35 C37 1.539011
C35 H36 1.111936
C35 H44 1.111788
C37 H38 1.111917
C37 C39 1.538630
C37 C48 1.547976
C39 H42 1.111888
C39 H43 1.111807
C39 C40 1.537517
C40 C45 1.540241
C40 C51 1.540631
C40 H41 1.111414
C45 H47 1.111833
C45 H46 1.109376
C48 H50 1.107922
C48 H49 1.105172
C51 H53 1.110949
C51 H52 1.103841
C54 C76 1.554618
C54 C73 1.549419
C54 C55 1.549057
C55 C58 1.541859
C55 H57 1.107346
C55 H56 1.108428
C58 H59 1.111486
C58 C70 1.538715
C58 C60 1.539219
C60 C62 1.540143
C60 H69 1.111581
C60 H61 1.112252
C62 C64 1.537622
C62 C73 1.545257
C62 H63 1.111765
C64 H68 1.111798
C64 H67 1.111586
C64 C65 1.536062
C65 H66 1.110103
C65 C76 1.543303
C65 C70 1.539448
C70 H72 1.111723
C70 H71 1.107778
C73 H74 1.099657
C73 H75 1.108018
C76 H78 1.109673
C76 H77 1.103704
C79 C96 1.426134
C79 C80 1.431029
C80 O91 1.362483
C80 C81 1.401033
C81 H82 1.096966
C81 C83 1.397783
C83 H84 1.097295
C83 C85 1.399023
C85 C96 1.430385
C85 O86 1.367619
O86 C87 1.413466
C87 H90 1.113719
C87 H88 1.113272
C87 H89 1.105635
O91 C92 1.413178
C92 H93 1.112212
C92 H94 1.106501
C92 H95 1.112881
C96 C97 1.505868
C97 C124 1.420197
C97 C98 1.433053
C98 C99 1.533842
C98 C109 1.407097
C99 C100 1.542519
C99 C105 1.537324
C99 H104 1.108374
C100 H101 1.104282
C100 H102 1.110105
C100 H103 1.109434
C105 H106 1.109400
C105 H108 1.108855
C105 H107 1.105717
C109 H110 1.099634
C109 C111 1.408260
C111 C114 1.522674
C111 C112 1.401411
C112 C124 1.408732
C112 H113 1.102042
C114 C116 1.536980
C114 C120 1.539352
C114 H115 1.112727
C116 H117 1.106968
C116 H119 1.109502
C116 H118 1.108187
C120 H122 1.109505
C120 H121 1.109881
C120 H123 1.108497
C124 C125 1.525650
C125 C127 1.541193
C125 H126 1.107949
C125 C131 1.536388
C127 H129 1.109637
C127 H128 1.104739
C127 H130 1.110245
C131 H134 1.108432
C131 H132 1.109762
C131 H133 1.109652

Solvation input

CPCM Dielectric -0.01708759Eh

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 -3000.12394920 Eh
Nuclear Repulsion 11894.46175698 Eh
Electronic Energy -14894.58570618 Eh
One Electron Energy -27868.10815395 Eh
Two Electron Energy 12973.52244778 Eh
Potential Energy -5909.96801466 Eh
Kinetic Energy 2909.84406547 Eh
Virial Ratio 2.03102568
MP2 Energy -3005.22023504 Eh
Dispersion correction -0.136756755 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 75.82702 -73.90072 1.92630
y 77.06252 -75.00643 2.05609
z -15.77225 14.83786 -0.93439
μ [Debye] 7.54501

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3000.1239492 Eh
CPCM Dielectric -0.01708759 Eh
Nuclear Repulsion 11894.46175698 Eh
MP2 Energy -3005.22023504 Eh
Dispersion correction -0.136756755 Eh

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