GENERAL INFO

Title: /3j-brettphos/3j-brettphos-22-c5 3j-brettphos-22-c5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1079
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C45H66BO7PPd
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 2.125183
Pd1 C10 1.976958
Pd1 O27 2.283876
Pd1 P31 2.248429
O2 B4 1.363221
H3 O27 1.033722
B4 O6 1.384193
B4 O5 1.413341
O5 H29 0.974056
O6 H30 0.996393
O7 H9 0.991484
O7 H8 0.978196
C10 C12 1.429907
C10 C11 1.394739
C11 C15 1.427559
C11 H22 1.101909
C12 H20 1.098638
C12 C13 1.390171
C13 H21 1.102845
C13 C14 1.425529
C14 C19 1.424976
C14 C15 1.443014
C15 C16 1.427223
C16 C17 1.387118
C16 H25 1.101650
C17 C18 1.421819
C17 H26 1.100800
C18 C19 1.387438
C18 H23 1.100525
C19 H24 1.101567
O27 H28 0.976963
P31 C32 1.880516
P31 C49 1.879598
P31 C66 1.869452
C32 C33 1.537612
C32 C46 1.538382
C32 H45 1.112669
C33 C34 1.535292
C33 H43 1.106435
C33 H44 1.108785
C34 C37 1.533888
C34 H36 1.113885
C34 H35 1.110142
C37 H38 1.110234
C37 H39 1.113350
C37 C40 1.533266
C40 H42 1.110662
C40 C46 1.536611
C40 H41 1.113561
C46 H47 1.112263
C46 H48 1.106123
C49 C63 1.545236
C49 C50 1.539237
C49 H62 1.107807
C50 C51 1.532210
C50 H60 1.103699
C50 H61 1.111098
C51 H53 1.111638
C51 H52 1.110380
C51 C54 1.530828
C54 H55 1.110363
C54 H56 1.113278
C54 C57 1.531360
C57 H59 1.110096
C57 C63 1.536713
C57 H58 1.113929
C63 H65 1.107348
C63 H64 1.110621
C66 C83 1.419615
C66 C67 1.433350
C67 C68 1.400990
C67 O78 1.354806
C68 C70 1.400115
C68 H69 1.097782
C70 H71 1.097636
C70 C72 1.401330
C72 O73 1.371267
C72 C83 1.428064
O73 C74 1.413564
C74 H75 1.113727
C74 H76 1.105759
C74 H77 1.113395
O78 C79 1.422387
C79 H81 1.112810
C79 H82 1.107872
C79 H80 1.110037
C83 C84 1.504007
C84 C111 1.425437
C84 C85 1.417403
C85 C86 1.524485
C85 C96 1.407514
C86 C92 1.536851
C86 C87 1.540155
C86 H91 1.109313
C87 H90 1.110185
C87 H88 1.109727
C87 H89 1.106024
C92 H94 1.108976
C92 H93 1.108909
C92 H95 1.109365
C96 H97 1.101761
C96 C98 1.404091
C98 C99 1.405508
C98 C101 1.522632
C99 C111 1.405443
C99 H100 1.101523
C101 H102 1.112177
C101 C103 1.539119
C101 C107 1.537105
C103 H105 1.110005
C103 H104 1.108279
C103 H106 1.109546
C107 H108 1.107794
C107 H109 1.109864
C107 H110 1.109231
C111 C112 1.530390
C112 C118 1.537620
C112 H113 1.108002
C112 C114 1.540446
C114 H115 1.110123
C114 H117 1.109465
C114 H116 1.106557
C118 H119 1.109089
C118 H120 1.110616
C118 H121 1.109489

Solvation input

CPCM Dielectric -0.02002246Eh

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 -2767.74068724 Eh
Nuclear Repulsion 9596.96604794 Eh
Electronic Energy -12364.70673517 Eh
One Electron Energy -22963.97548112 Eh
Two Electron Energy 10599.26874595 Eh
Potential Energy -5446.27291546 Eh
Kinetic Energy 2678.53222822 Eh
Virial Ratio 2.03330498
MP2 Energy -2772.3558243 Eh
Dispersion correction -0.113568193 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -147.78457 144.06915 -3.71542
y 116.66097 -115.24826 1.41270
z -67.32652 66.03374 -1.29278
μ [Debye] 10.62440

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2767.74068724 Eh
CPCM Dielectric -0.02002246 Eh
Nuclear Repulsion 9596.96604794 Eh
MP2 Energy -2772.3558243 Eh
Dispersion correction -0.113568193 Eh

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