GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-05-c2 3n-tbuxphos-05-c2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/892
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 P28 2.292556
Pd1 C9 1.983296
Pd1 O2 2.146123
Pd1 O7 2.238336
O2 B4 1.554367
O2 H3 0.977306
B4 O5 1.436297
B4 O7 1.510884
B4 O6 1.448282
O5 H27 0.972009
O6 H26 0.972440
O7 H8 0.981967
C9 C10 1.389961
C9 C11 1.434844
C10 H21 1.097386
C10 C14 1.428736
C11 H19 1.100540
C11 C12 1.388189
C12 H20 1.102087
C12 C13 1.425420
C13 C18 1.425169
C13 C14 1.441728
C14 C15 1.426451
C15 H24 1.101685
C15 C16 1.387382
C16 H25 1.100848
C16 C17 1.421626
C17 H22 1.100605
C17 C18 1.387658
C18 H23 1.101604
P28 C29 1.939883
P28 C42 1.941486
P28 C55 1.874673
C29 C34 1.536759
C29 C38 1.542891
C29 C30 1.538195
C30 H32 1.110897
C30 H33 1.107250
C30 H31 1.107519
C34 H37 1.110801
C34 H36 1.106309
C34 H35 1.106389
C38 H40 1.109692
C38 H39 1.111379
C38 H41 1.106895
C42 C47 1.539697
C42 C51 1.540954
C42 C43 1.538185
C43 H46 1.102217
C43 H44 1.110681
C43 H45 1.108623
C47 H48 1.107556
C47 H49 1.103116
C47 H50 1.110374
C51 H54 1.104507
C51 H53 1.105104
C51 H52 1.110738
C55 C56 1.427422
C55 C101 1.417484
C56 C57 1.504901
C56 C95 1.418095
C57 C58 1.423593
C57 C84 1.426495
C58 C74 1.525282
C58 C59 1.405193
C59 C60 1.404690
C59 H73 1.098327
C60 C61 1.520430
C60 C71 1.403138
C61 C67 1.537621
C61 C62 1.538353
C61 H66 1.111867
C62 H65 1.110098
C62 H63 1.109472
C62 H64 1.108835
C67 H70 1.107804
C67 H68 1.109817
C67 H69 1.110045
C71 C84 1.410418
C71 H72 1.100984
C74 C80 1.540872
C74 C75 1.533766
C74 H79 1.108351
C75 H77 1.108968
C75 H76 1.106895
C75 H78 1.109529
C80 H82 1.105895
C80 H81 1.109884
C80 H83 1.109736
C84 C85 1.530234
C85 H94 1.108291
C85 C86 1.540601
C85 C90 1.538784
C86 H88 1.109559
C86 H87 1.106698
C86 H89 1.109818
C90 H92 1.106159
C90 H91 1.109016
C90 H93 1.109444
C95 C97 1.397245
C95 H96 1.100009
C97 H98 1.100428
C97 C99 1.399982
C99 H100 1.100322
C99 C101 1.398699
C101 H102 1.093879

Solvation input

CPCM Dielectric -0.01754956Eh

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 -2308.65809967 Eh
Nuclear Repulsion 7238.53415217 Eh
Electronic Energy -9547.19225185 Eh
One Electron Energy -17628.94857415 Eh
Two Electron Energy 8081.75632231 Eh
Potential Energy -4529.70189394 Eh
Kinetic Energy 2221.04379427 Eh
Virial Ratio 2.03944736
MP2 Energy -2312.49225915 Eh
Dispersion correction -0.099080403 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 54.35080 -53.98479 0.36601
y 33.26117 -30.61965 2.64152
z -57.82574 57.03318 -0.79256
μ [Debye] 7.07139

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.65809967 Eh
CPCM Dielectric -0.01754956 Eh
Nuclear Repulsion 7238.53415217 Eh
MP2 Energy -2312.49225915 Eh
Dispersion correction -0.099080403 Eh

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