GENERAL INFO

Title: /3j-brettphos/3j-brettphos-15-t2 3j-brettphos-15-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1086
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C45H64BO6PPd
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 1.982548
Pd1 P28 2.424502
Pd1 C9 2.016009
Pd1 O4 2.237050
O2 H3 0.977945
O4 H6 0.976659
O4 B7 1.407277
O5 B7 1.357534
O5 H26 0.991864
B7 O8 1.371710
O8 H27 0.973093
C9 C11 1.434476
C9 C10 1.397638
C10 H21 1.102951
C10 C14 1.429690
C11 C12 1.386734
C11 H19 1.101472
C12 H20 1.102507
C12 C13 1.427038
C13 C18 1.425012
C13 C14 1.442558
C14 C15 1.426048
C15 H24 1.101731
C15 C16 1.387756
C16 C17 1.421217
C16 H25 1.100933
C17 H22 1.100749
C17 C18 1.388015
C18 H23 1.101740
P28 C29 1.874532
P28 C63 1.875858
P28 C46 1.892566
C29 C30 1.543148
C29 C43 1.536769
C29 H42 1.112855
C30 H40 1.109672
C30 C31 1.534728
C30 H41 1.112642
C31 H32 1.110398
C31 C34 1.533280
C31 H33 1.114696
C34 H35 1.110648
C34 H36 1.112705
C34 C37 1.533529
C37 C43 1.534978
C37 H39 1.110659
C37 H38 1.114412
C43 H44 1.108160
C43 H45 1.110153
C46 C60 1.537830
C46 H59 1.108579
C46 C47 1.547172
C47 H57 1.111563
C47 C48 1.534478
C47 H58 1.112199
C48 H50 1.113444
C48 H49 1.110215
C48 C51 1.532410
C51 H52 1.110459
C51 H53 1.113466
C51 C54 1.531695
C54 H55 1.111516
C54 H56 1.110530
C54 C60 1.535832
C60 H61 1.110807
C60 H62 1.104590
C63 C64 1.436519
C63 C80 1.417143
C64 O75 1.355700
C64 C65 1.400448
C65 H66 1.097647
C65 C67 1.401293
C67 H68 1.097768
C67 C69 1.400097
C69 O70 1.370455
C69 C80 1.428448
O70 C71 1.412596
C71 H73 1.113779
C71 H74 1.105810
C71 H72 1.113626
O75 C76 1.416920
C76 H78 1.110519
C76 H79 1.112779
C76 H77 1.105394
C80 C81 1.499917
C81 C108 1.419839
C81 C82 1.421715
C82 C83 1.527133
C82 C93 1.406031
C83 H88 1.109325
C83 C84 1.541038
C83 C89 1.535072
C84 H85 1.106482
C84 H87 1.109523
C84 H86 1.110265
C89 H90 1.108512
C89 H91 1.108893
C89 H92 1.109635
C93 H94 1.100586
C93 C95 1.406299
C95 C96 1.404582
C95 C98 1.522636
C96 H97 1.102650
C96 C108 1.406476
C98 C100 1.536755
C98 C104 1.539370
C98 H99 1.112247
C100 H101 1.109206
C100 H103 1.109815
C100 H102 1.107632
C104 H107 1.109622
C104 H105 1.108292
C104 H106 1.109986
C108 C109 1.526237
C109 H110 1.108354
C109 C111 1.538281
C109 C115 1.538529
C111 H114 1.109401
C111 H113 1.106358
C111 H112 1.110110
C115 H118 1.109914
C115 H116 1.110513
C115 H117 1.109291

Solvation input

CPCM Dielectric -0.01980101Eh

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 -2691.46149679 Eh
Nuclear Repulsion 9137.55623321 Eh
Electronic Energy -11829.01773000 Eh
One Electron Energy -21941.26926252 Eh
Two Electron Energy 10112.25153252 Eh
Potential Energy -5293.90687673 Eh
Kinetic Energy 2602.44537994 Eh
Virial Ratio 2.03420480
MP2 Energy -2695.94426179 Eh
Dispersion correction -0.109692551 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -214.48601 211.63026 -2.85575
y 15.40247 -13.85633 1.54614
z 15.61473 -14.20038 1.41435
μ [Debye] 9.00323

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2691.46149679 Eh
CPCM Dielectric -0.01980101 Eh
Nuclear Repulsion 9137.55623321 Eh
MP2 Energy -2695.94426179 Eh
Dispersion correction -0.109692551 Eh

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