GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-46-ub-ref/3m-cyjohnphos-46-ub-ref-orcasp 3m-cyjohnphos-46-ub-ref-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4238
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C48H66O4P2Pd2
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 P6 2.239439
Pd1 O4 1.996432
Pd1 O80 2.090955
Pd1 O2 2.101418
O2 H3 0.976123
O2 Pd79 2.090010
O4 H5 0.978848
P6 C45 1.882890
P6 C28 1.873259
P6 C13 1.866739
H7 C8 1.100408
C8 C11 1.399880
C8 C10 1.401362
H9 C10 1.096931
C10 C13 1.414251
C11 H12 1.100398
C11 C14 1.399679
C13 C15 1.429055
C14 C15 1.413835
C14 H16 1.100446
C15 C17 1.493711
C17 C24 1.410814
C17 C18 1.413756
C18 C20 1.402387
C18 H19 1.101184
C20 H27 1.100658
C20 C25 1.404532
H21 C23 1.100991
H22 C24 1.100452
C23 C24 1.403576
C23 C25 1.403270
C25 H26 1.100668
C28 C30 1.538520
C28 H29 1.111705
C28 C42 1.537154
C30 C33 1.533768
C30 H32 1.106122
C30 H31 1.107449
C33 H34 1.113889
C33 H35 1.110342
C33 C36 1.534172
C36 H41 1.110563
C36 C37 1.534096
C36 H40 1.113623
C37 H38 1.113497
C37 C42 1.536117
C37 H39 1.110656
C42 H43 1.111133
C42 H44 1.111140
C45 C59 1.543563
C45 H46 1.114570
C45 C47 1.544110
C47 H48 1.108271
C47 C50 1.532908
C47 H49 1.113846
C50 H52 1.110511
C50 C53 1.531281
C50 H51 1.113982
C53 H58 1.110319
C53 C54 1.532496
C53 H57 1.113041
C54 H56 1.110013
C54 H55 1.114246
C54 C59 1.535510
C59 H60 1.108616
C59 H61 1.111481
H62 C65 1.110621
H63 C66 1.108622
H64 C65 1.113289
C65 C66 1.534987
C65 C68 1.531297
C66 C71 1.538417
C66 H67 1.112026
C68 H69 1.109876
C68 C73 1.531321
C68 H72 1.112657
H70 C71 1.114100
C71 C75 1.541453
C71 P84 1.880641
C73 C75 1.533186
C73 H74 1.113533
C73 H77 1.109918
C75 H76 1.111805
C75 H78 1.109669
Pd79 O82 1.998299
Pd79 P84 2.234243
Pd79 O80 2.111835
O80 H81 0.980459
O82 H83 0.980425
P84 C91 1.854352
P84 C106 1.880492
H85 C86 1.100395
C86 C89 1.403024
C86 C88 1.399441
H87 C88 1.101326
C88 C91 1.414134
C89 H90 1.100567
C89 C92 1.398744
C91 C93 1.422206
C92 C93 1.415135
C92 H94 1.100536
C93 C95 1.489153
C95 C96 1.411571
C95 C102 1.411882
C96 H97 1.101038
C96 C98 1.404150
C98 H105 1.100680
C98 C103 1.404012
H99 C101 1.099820
H100 C102 1.097565
C101 C102 1.402728
C101 C103 1.401419
C103 H104 1.099851
C106 C108 1.541124
C106 C120 1.544429
C106 H107 1.116540
C108 H110 1.110944
C108 C111 1.535029
C108 H109 1.107901
C111 H112 1.114746
C111 H113 1.110385
C111 C114 1.533449
C114 H118 1.112331
C114 C115 1.532615
C114 H119 1.110503
C115 C120 1.533993
C115 H117 1.110920
C115 H116 1.114394
C120 H122 1.110925
C120 H121 1.107201

Solvation input

CPCM Dielectric -0.02199300Eh

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 -3100.22385548 Eh
Nuclear Repulsion 10450.00774333 Eh
Electronic Energy -13550.23159881 Eh
One Electron Energy -25179.44207982 Eh
Two Electron Energy 11629.21048101 Eh
Potential Energy -6031.51362740 Eh
Kinetic Energy 2931.28977192 Eh
Virial Ratio 2.05763131
MP2 Energy -3105.05240039 Eh
Dispersion correction -0.126476346 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.69784 -32.77296 0.92488
y 153.82562 -150.36699 3.45863
z 83.12022 -82.37601 0.74422
μ [Debye] 9.29456

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3100.22385548 Eh
CPCM Dielectric -0.021993 Eh
Nuclear Repulsion 10450.00774333 Eh
MP2 Energy -3105.05240039 Eh
Dispersion correction -0.126476346 Eh

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