GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-63-t3ob/3y-me4tbuxphos-63-t3ob-orcasp 3y-me4tbuxphos-63-t3ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3332
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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 C5 1.996581
Pd1 O22 2.027696
Pd1 O2 2.211869
O2 H3 0.984638
O2 H4 0.995479
C5 C7 1.431310
C5 C6 1.391499
C6 C10 1.426453
C6 H17 1.098965
C7 H15 1.103389
C7 C8 1.390992
C8 C9 1.424464
C8 H16 1.102196
C9 C14 1.426124
C9 C10 1.444016
C10 C11 1.427660
C11 C12 1.386856
C11 H20 1.101733
C12 H21 1.100865
C12 C13 1.422443
C13 H18 1.100632
C13 C14 1.387062
C14 H19 1.101693
O22 B23 1.352583
B23 O24 1.397504
B23 O26 1.394123
O24 H25 0.973506
O26 H27 0.973838
P28 C29 1.971338
P28 C42 1.910265
P28 C102 1.936306
C29 C34 1.545432
C29 C30 1.536107
C29 C38 1.547801
C30 H31 1.111363
C30 H33 1.105543
C30 H32 1.107936
C34 H36 1.103790
C34 H35 1.110211
C34 H37 1.105269
C38 H40 1.106123
C38 H39 1.111390
C38 H41 1.105811
C42 C43 1.425357
C42 C63 1.438110
C43 C44 1.500730
C43 C48 1.421452
C44 H45 1.112302
C44 H46 1.091674
C44 H47 1.106621
C48 C49 1.511400
C48 C53 1.409160
C49 H51 1.109456
C49 H52 1.103000
C49 H50 1.110937
C53 C54 1.509974
C53 C58 1.418608
C54 H56 1.112297
C54 H55 1.107296
C54 H57 1.103958
C58 C63 1.423022
C58 C59 1.512804
C59 H62 1.109439
C59 H60 1.102286
C59 H61 1.109573
C63 C64 1.508265
C64 C65 1.433974
C64 C91 1.423937
C65 C66 1.533283
C65 C76 1.409058
C66 C67 1.538178
C66 H75 1.107931
C66 C71 1.540709
C67 H68 1.109807
C67 H69 1.108428
C67 H70 1.107155
C71 H73 1.109981
C71 H74 1.104032
C71 H72 1.109334
C76 C78 1.410986
C76 H77 1.101378
C78 C79 1.523797
C78 C89 1.399670
C79 H88 1.114299
C79 C84 1.542198
C79 C80 1.531415
C80 H82 1.108081
C80 H81 1.109021
C80 H83 1.108574
C84 H85 1.109167
C84 H87 1.108940
C84 H86 1.108092
C89 C91 1.411807
C89 H90 1.098295
C91 C92 1.529264
C92 C94 1.543588
C92 C98 1.536783
C92 H93 1.108615
C94 H95 1.110047
C94 H96 1.109292
C94 H97 1.103096
C98 H99 1.106775
C98 H101 1.109554
C98 H100 1.111103
C102 C111 1.539894
C102 C107 1.539286
C102 C103 1.534710
C103 H105 1.106133
C103 H104 1.105121
C103 H106 1.111292
C107 H108 1.106756
C107 H110 1.110883
C107 H109 1.103201
C111 H113 1.104602
C111 H112 1.108866
C111 H114 1.111461

Solvation input

CPCM Dielectric -0.01713870Eh

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 -2465.31964291 Eh
Nuclear Repulsion 8352.89805220 Eh
Electronic Energy -10818.21769511 Eh
One Electron Energy -20065.93283741 Eh
Two Electron Energy 9247.71514230 Eh
Potential Energy -4842.38130596 Eh
Kinetic Energy 2377.06166305 Eh
Virial Ratio 2.03712902
MP2 Energy -2469.48562849 Eh
Dispersion correction -0.111640068 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 87.59646 -84.93020 2.66627
y 90.88490 -88.91288 1.97202
z -14.84904 15.95597 1.10693
μ [Debye] 8.88653

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2465.31964291 Eh
CPCM Dielectric -0.0171387 Eh
Nuclear Repulsion 8352.8980522 Eh
MP2 Energy -2469.48562849 Eh
Dispersion correction -0.111640068 Eh

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