GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-30-ts-t2-xb 3n-tbuxphos-30-ts-t2-xb-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/868
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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 C4 2.015372
Pd1 O2 2.014410
Pd1 P28 2.436576
O2 H3 0.978306
C4 C6 1.434663
C4 C5 1.389394
C5 C9 1.429843
C5 H16 1.098573
C6 H14 1.102077
C6 C7 1.390583
C7 C8 1.427123
C7 H15 1.102810
C8 C13 1.424439
C8 C9 1.441411
C9 C10 1.426046
C10 H19 1.101794
C10 C11 1.387682
C11 H20 1.100811
C11 C12 1.421217
C12 H17 1.100572
C12 C13 1.387957
C13 H18 1.101505
O21 H22 0.981294
O21 B23 1.368839
B23 O24 1.384512
B23 O26 1.380209
O24 H25 0.973859
O26 H27 0.980538
P28 C75 1.933527
P28 C88 1.924352
P28 C29 1.860170
C29 C74 1.414579
C29 C30 1.424726
C30 C69 1.414770
C30 C31 1.503187
C31 C58 1.431934
C31 C32 1.432406
C32 C43 1.409888
C32 C33 1.533186
C33 C39 1.541641
C33 H38 1.108257
C33 C34 1.537871
C34 H35 1.107711
C34 H36 1.105462
C34 H37 1.108918
C39 H42 1.109303
C39 H41 1.106949
C39 H40 1.109615
C43 C45 1.408857
C43 H44 1.100996
C45 C56 1.399584
C45 C46 1.521093
C46 C52 1.538035
C46 H51 1.112118
C46 C47 1.537445
C47 H49 1.108549
C47 H50 1.109162
C47 H48 1.109942
C52 H55 1.106617
C52 H54 1.108575
C52 H53 1.109037
C56 C58 1.413143
C56 H57 1.098779
C58 C59 1.528849
C59 C61 1.532998
C59 H60 1.107185
C59 C65 1.541858
C61 H62 1.108414
C61 H64 1.110059
C61 H63 1.109245
C65 H66 1.107384
C65 H68 1.109286
C65 H67 1.109856
C69 C70 1.398836
C69 H101 1.099831
C70 H73 1.100475
C70 C71 1.400893
C71 H72 1.100463
C71 C74 1.400469
C74 H102 1.094797
C75 C84 1.537494
C75 C80 1.540685
C75 C76 1.542081
C76 H77 1.111228
C76 H78 1.107322
C76 H79 1.108196
C80 H83 1.109261
C80 H82 1.106382
C80 H81 1.111199
C84 H87 1.106114
C84 H85 1.111224
C84 H86 1.106398
C88 C93 1.541972
C88 C97 1.534595
C88 C89 1.536747
C89 H90 1.110812
C89 H91 1.107239
C89 H92 1.105893
C93 H95 1.108915
C93 H96 1.104767
C93 H94 1.111186
C97 H99 1.107574
C97 H100 1.106256
C97 H98 1.111433

Solvation input

CPCM Dielectric -0.01729960Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2308.61683969 Eh
Nuclear Repulsion 7249.98874173 Eh
Electronic Energy -9558.60558142 Eh
One Electron Energy -17651.23655434 Eh
Two Electron Energy 8092.63097292 Eh
Potential Energy -4529.75530074 Eh
Kinetic Energy 2221.13846105 Eh
Virial Ratio 2.03938448
MP2 Energy -2312.45062232 Eh
Dispersion correction -0.100266274 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.74710 0.66145 1.40855
y 91.85230 -89.59869 2.25361
z -10.81640 10.40962 -0.40679
μ [Debye] 6.83372

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.61683969 Eh
CPCM Dielectric -0.0172996 Eh
Nuclear Repulsion 7249.98874173 Eh
MP2 Energy -2312.45062232 Eh
Dispersion correction -0.100266274 Eh

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