GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-85-c2dim/3h-ptbu3-85-c2dim-orcasp 3h-ptbu3-85-c2dim-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4588
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C44H70O2P2Pd2
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 P4 2.315835
Pd1 C49 1.983335
Pd1 O2 2.100246
Pd1 O62 2.155595
O2 H3 0.975531
O2 Pd61 2.155118
P4 C12 1.954423
P4 C21 1.948627
P4 C35 1.954724
H5 C7 1.104927
H6 C7 1.108751
C7 C12 1.541516
C7 H8 1.110405
H9 C11 1.102997
H10 C13 1.105784
C11 H14 1.106239
C11 C12 1.540068
C11 H16 1.111250
C12 C13 1.541745
C13 H17 1.104021
C13 H15 1.110868
H18 C20 1.105458
H19 C20 1.109741
C20 H25 1.104849
C20 C21 1.539775
C21 C23 1.542987
C21 C27 1.538917
H22 C23 1.108602
C23 H29 1.110737
C23 H24 1.103882
H26 C27 1.111095
C27 H28 1.105400
C27 H30 1.105029
H31 C33 1.110857
H32 C33 1.102369
C33 C35 1.542689
C33 H34 1.102893
C35 C36 1.541159
C35 C38 1.542207
C36 H42 1.104540
C36 H43 1.105513
C36 H37 1.110939
C38 H41 1.110596
C38 H39 1.104870
C38 H40 1.104501
H44 C46 1.101184
H45 C47 1.102295
C46 C49 1.434680
C46 C47 1.388565
C47 C50 1.426128
H48 C51 1.101719
C49 C52 1.395150
C50 C51 1.425116
C50 C53 1.442126
C51 C54 1.388104
C52 C53 1.426860
C52 H56 1.100262
C53 C57 1.427051
C54 C58 1.421864
C54 H55 1.100605
C57 C58 1.387832
C57 H59 1.101942
C58 H60 1.100944
Pd61 C109 1.983706
Pd61 O62 2.100227
Pd61 P64 2.316081
O62 H63 0.975471
P64 C72 1.953829
P64 C81 1.948499
P64 C95 1.955263
H65 C67 1.104961
H66 C67 1.108754
C67 C72 1.541539
C67 H68 1.110415
H69 C71 1.103128
H70 C73 1.105740
C71 C72 1.540245
C71 H76 1.111267
C71 H74 1.106261
C72 C73 1.541701
C73 H77 1.104041
C73 H75 1.110850
H78 C80 1.105361
H79 C80 1.109727
C80 H85 1.104718
C80 C81 1.539666
C81 C83 1.543213
C81 C87 1.538900
H82 C83 1.108857
C83 H84 1.103816
C83 H89 1.110689
H86 C87 1.111095
C87 H88 1.105545
C87 H90 1.104992
H91 C93 1.110841
H92 C93 1.102411
C93 H94 1.102875
C93 C95 1.542428
C95 C98 1.542386
C95 C96 1.540800
C96 H102 1.104340
C96 H103 1.105493
C96 H97 1.110928
C98 H101 1.110608
C98 H100 1.104449
C98 H99 1.104914
H104 C106 1.101167
H105 C107 1.102282
C106 C107 1.388522
C106 C109 1.434673
C107 C110 1.426085
H108 C111 1.101733
C109 C112 1.395149
C110 C111 1.425104
C110 C113 1.442180
C111 C114 1.388078
C112 H116 1.100343
C112 C113 1.426952
C113 C117 1.427047
C114 C118 1.421851
C114 H115 1.100614
C117 H119 1.101931
C117 C118 1.387862
C118 H120 1.100948

Solvation input

CPCM Dielectric -0.01945841Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2800.36393487 Eh
Nuclear Repulsion 9059.47001799 Eh
Electronic Energy -11859.83395286 Eh
One Electron Energy -21991.53907162 Eh
Two Electron Energy 10131.70511877 Eh
Potential Energy -5432.78743116 Eh
Kinetic Energy 2632.42349629 Eh
Virial Ratio 2.06379689
MP2 Energy -2804.78928766 Eh
Dispersion correction -0.123321904 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 38.78439 -38.50507 0.27932
y -46.69674 46.35160 -0.34514
z -132.68899 131.70592 -0.98306
μ [Debye] 2.74179

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2800.36393487 Eh
CPCM Dielectric -0.01945841 Eh
Nuclear Repulsion 9059.47001799 Eh
MP2 Energy -2804.78928766 Eh
Dispersion correction -0.123321904 Eh

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