GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-23-ts-c5-c6 3p-me4tbuxphos-23-ts-c5-c6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/772
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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 2.140988
Pd1 C10 2.181933
Pd1 O27 2.046789
Pd1 P31 2.308227
O2 H3 0.999619
O2 B4 1.528562
B4 O6 1.455758
B4 O5 1.436187
B4 O7 1.533126
O5 H29 0.971441
O6 H30 0.972112
O7 H9 0.977764
H8 C10 1.325721
C10 C12 1.435887
C10 C11 1.406083
C11 C15 1.422463
C11 H22 1.101905
C12 C13 1.384242
C12 H20 1.098539
C13 C14 1.426462
C13 H21 1.101375
C14 C15 1.442993
C14 C19 1.424743
C15 C16 1.427356
C16 H25 1.101197
C16 C17 1.386471
C17 H26 1.100484
C17 C18 1.422227
C18 C19 1.387921
C18 H23 1.100696
C19 H24 1.101498
O27 H28 0.985566
P31 C45 1.956080
P31 C58 1.926921
P31 C32 1.939251
C32 C33 1.533455
C32 C41 1.547280
C32 C37 1.533334
C33 H36 1.106878
C33 H35 1.110414
C33 H34 1.097506
C37 H40 1.101625
C37 H39 1.105980
C37 H38 1.110829
C41 H44 1.100568
C41 H43 1.108161
C41 H42 1.110712
C45 C50 1.539751
C45 C46 1.538547
C45 C54 1.528997
C46 H49 1.104114
C46 H47 1.104927
C46 H48 1.110365
C50 H51 1.107219
C50 H52 1.110963
C50 H53 1.104949
C54 H55 1.110999
C54 H57 1.100752
C54 H56 1.106734
C58 C113 1.439368
C58 C59 1.446599
C59 C60 1.516900
C59 C98 1.428461
C60 C87 1.433601
C60 C61 1.429053
C61 C77 1.530152
C61 C62 1.409385
C62 H76 1.101574
C62 C63 1.398193
C63 C64 1.520627
C63 C74 1.403604
C64 C70 1.539125
C64 C65 1.537000
C64 H69 1.112224
C65 H66 1.109251
C65 H68 1.109792
C65 H67 1.108359
C70 H72 1.109989
C70 H73 1.108503
C70 H71 1.109529
C74 H75 1.098645
C74 C87 1.405740
C77 C82 1.542610
C77 C78 1.541762
C77 H86 1.105695
C78 H79 1.109718
C78 H81 1.109462
C78 H80 1.103305
C82 H85 1.105775
C82 H83 1.109214
C82 H84 1.108689
C87 C88 1.533758
C88 C89 1.541649
C88 H93 1.108584
C88 C94 1.537103
C89 H92 1.109110
C89 H90 1.104090
C89 H91 1.109489
C94 H96 1.105810
C94 H95 1.109741
C94 H97 1.107117
C98 C103 1.416739
C98 C99 1.515576
C99 H102 1.108958
C99 H100 1.100900
C99 H101 1.109071
C103 C104 1.510558
C103 C108 1.407428
C104 H106 1.103118
C104 H107 1.107390
C104 H105 1.111931
C108 C113 1.426275
C108 C109 1.511777
C109 H111 1.110563
C109 H110 1.102399
C109 H112 1.108409
C113 C114 1.512391
C114 H116 1.109370
C114 H115 1.102421
C114 H117 1.106772

Solvation input

CPCM Dielectric -0.01801568Eh

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 -2541.51129634 Eh
Nuclear Repulsion 8612.61740156 Eh
Electronic Energy -11154.12869790 Eh
One Electron Energy -20688.06091055 Eh
Two Electron Energy 9533.93221265 Eh
Potential Energy -4994.43750942 Eh
Kinetic Energy 2452.92621308 Eh
Virial Ratio 2.03611404
MP2 Energy -2545.81406456 Eh
Dispersion correction -0.112491985 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -231.69831 228.44693 -3.25138
y 25.22865 -24.49313 0.73552
z -80.34098 78.86114 -1.47984
μ [Debye] 9.27057

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2541.51129634 Eh
CPCM Dielectric -0.01801568 Eh
Nuclear Repulsion 8612.61740156 Eh
MP2 Energy -2545.81406456 Eh
Dispersion correction -0.112491985 Eh

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