GENERAL INFO

Title: /3a-iprjohnphos/3a-iprjohnphos-42-p1 3a-iprjohnphos-42-p1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1480
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C46H54OP2Pd
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 2.026052
Pd1 O2 2.044554
Pd1 P63 2.296872
Pd1 P21 2.440587
O2 H3 0.976432
C4 C5 1.391259
C4 C6 1.432363
C5 C9 1.427554
C5 H16 1.099262
C6 C7 1.389065
C6 H14 1.101368
C7 H15 1.102366
C7 C8 1.425792
C8 C9 1.442817
C8 C13 1.425670
C9 C10 1.427104
C10 C11 1.387306
C10 H19 1.101852
C11 C12 1.422183
C11 H20 1.101040
C12 C13 1.387670
C12 H17 1.100767
C13 H18 1.101797
P21 C43 1.906329
P21 C53 1.887359
P21 C22 1.865586
C22 C41 1.418225
C22 C23 1.427094
C23 C30 1.490929
C23 C24 1.417484
C24 C26 1.397730
C24 H25 1.100607
C26 H27 1.100391
C26 C28 1.402342
C28 H29 1.100542
C28 C41 1.399010
C30 C39 1.408645
C30 C31 1.412340
C31 C33 1.402350
C31 H32 1.101063
C33 C35 1.404610
C33 H34 1.100696
C35 H36 1.100574
C35 C37 1.403455
C37 H38 1.100712
C37 C39 1.401645
C39 H40 1.096916
C41 H42 1.099337
C43 H44 1.111379
C43 C49 1.533895
C43 C45 1.533549
C45 H47 1.107973
C45 H48 1.110489
C45 H46 1.104316
C49 H52 1.110589
C49 H50 1.109831
C49 H51 1.107024
C53 C55 1.532690
C53 C59 1.533651
C53 H54 1.106465
C55 H56 1.109942
C55 H57 1.105862
C55 H58 1.108528
C59 H62 1.110264
C59 H61 1.105549
C59 H60 1.108344
P63 C95 1.898198
P63 C64 1.881330
P63 C74 1.856457
C64 C65 1.535362
C64 C69 1.533084
C64 H73 1.110178
C65 H67 1.107103
C65 H68 1.108284
C65 H66 1.110487
C69 H72 1.107113
C69 H70 1.106683
C69 H71 1.110659
C74 C75 1.410752
C74 C83 1.427835
C75 C77 1.402497
C75 H76 1.097791
C77 C79 1.400058
C77 H78 1.100213
C79 H80 1.100145
C79 C81 1.401315
C81 H82 1.100784
C81 C83 1.411459
C83 C84 1.494269
C84 C93 1.413332
C84 C85 1.411188
C85 H86 1.100848
C85 C87 1.403697
C87 C89 1.404687
C87 H88 1.100628
C89 C91 1.403746
C89 H90 1.100491
C91 C93 1.402410
C91 H92 1.100101
C93 H94 1.099607
C95 C101 1.535119
C95 H96 1.109858
C95 C97 1.533999
C97 H100 1.105333
C97 H98 1.106885
C97 H99 1.110372
C101 H102 1.109352
C101 H103 1.104016
C101 H104 1.107965

Solvation input

CPCM Dielectric -0.02072416Eh

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
P 2.1200

Total SCF energy

Value Units
Total Energy -2664.36512026 Eh
Nuclear Repulsion 8158.63312127 Eh
Electronic Energy -10822.99824153 Eh
One Electron Energy -19950.18485277 Eh
Two Electron Energy 9127.18661124 Eh
Potential Energy -5240.25085582 Eh
Kinetic Energy 2575.88573556 Eh
Virial Ratio 2.03434911
MP2 Energy -2668.36566617 Eh
Dispersion correction -0.113869476 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 42.24972 -40.15961 2.09010
y 67.45663 -65.48738 1.96925
z -31.30773 29.33483 -1.97290
μ [Debye] 8.85582

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2664.36512026 Eh
CPCM Dielectric -0.02072416 Eh
Nuclear Repulsion 8158.63312127 Eh
MP2 Energy -2668.36566617 Eh
Dispersion correction -0.113869476 Eh

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