GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-69-t4-boh3/3w-tbuxphos-69-t4-boh3-orcasp 3w-tbuxphos-69-t4-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3560
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H58BO5PPd
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 1.980470
Pd1 O25 2.155508
Pd1 O29 2.142700
Pd1 P31 2.270997
O2 H4 0.981218
H3 C5 1.100777
C5 C7 1.421137
C5 C6 1.387320
C6 C10 1.426323
C6 H17 1.101595
C7 C8 1.387027
C7 H15 1.100216
C8 C9 1.427344
C8 H16 1.100074
C9 C14 1.429341
C9 C10 1.444092
C10 C11 1.426757
C11 C12 1.387673
C11 H20 1.101796
C12 C13 1.421851
C12 H21 1.100863
C13 C14 1.388335
C13 H18 1.101051
C14 H19 1.102881
H22 O24 0.971931
H23 O25 0.978131
O24 B26 1.443547
O25 B26 1.518090
B26 O28 1.437054
B26 O29 1.550110
H27 O28 0.971752
O29 H30 0.979145
P31 C93 1.930586
P31 C45 1.864500
P31 C32 1.935257
C32 C41 1.540482
C32 C33 1.537571
C32 C37 1.539180
C33 H35 1.110708
C33 H36 1.106389
C33 H34 1.106736
C37 H40 1.107451
C37 H39 1.110780
C37 H38 1.105816
C41 H43 1.104287
C41 H42 1.105683
C41 H44 1.110688
C45 C54 1.426817
C45 C46 1.416491
C46 C48 1.399078
C46 H47 1.095457
C48 C50 1.400359
C48 H49 1.100316
C50 H51 1.100458
C50 C52 1.398203
C52 C54 1.415599
C52 H53 1.099788
C54 C55 1.502143
C55 C82 1.421478
C55 C56 1.423692
C56 C57 1.529268
C56 C67 1.409435
C57 H66 1.108916
C57 C58 1.537083
C57 C62 1.541336
C58 H60 1.108909
C58 H59 1.107447
C58 H61 1.109722
C62 H65 1.109598
C62 H63 1.109920
C62 H64 1.106751
C67 C69 1.406133
C67 H68 1.101558
C69 C80 1.405948
C69 C70 1.523460
C70 C72 1.537220
C70 C76 1.539209
C70 H71 1.112140
C72 H74 1.109259
C72 H75 1.109380
C72 H73 1.108367
C76 H79 1.109737
C76 H77 1.110951
C76 H78 1.110334
C80 C82 1.406654
C80 H81 1.098597
C82 C83 1.524706
C83 C85 1.542015
C83 C89 1.532933
C83 H84 1.108069
C85 H87 1.109837
C85 H86 1.106998
C85 H88 1.109750
C89 H90 1.104680
C89 H92 1.109166
C89 H91 1.109828
C93 C102 1.539744
C93 C94 1.539345
C93 C98 1.539817
C94 H95 1.110958
C94 H97 1.105977
C94 H96 1.103373
C98 H99 1.106471
C98 H100 1.109623
C98 H101 1.106755
C102 H105 1.104017
C102 H103 1.111005
C102 H104 1.107918

Solvation input

CPCM Dielectric -0.01664500Eh

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 -2384.92301943 Eh
Nuclear Repulsion 7621.51390933 Eh
Electronic Energy -10006.43692876 Eh
One Electron Energy -18500.07298806 Eh
Two Electron Energy 8493.63605930 Eh
Potential Energy -4681.99595645 Eh
Kinetic Energy 2297.07293702 Eh
Virial Ratio 2.03824436
MP2 Energy -2388.8696189 Eh
Dispersion correction -0.101045095 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -62.39700 60.26461 -2.13239
y 4.41520 -5.36904 -0.95384
z -19.97850 19.29708 -0.68143
μ [Debye] 6.18511

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2384.92301943 Eh
CPCM Dielectric -0.016645 Eh
Nuclear Repulsion 7621.51390933 Eh
MP2 Energy -2388.8696189 Eh
Dispersion correction -0.101045095 Eh

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