GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-44-ts-t3-p1 9b-cptjohnphos-44-ts-t3-p1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/588
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C54H64O2P2Pd
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 P23 2.413824
Pd1 O2 2.041573
Pd1 C6 2.027346
O2 H3 0.977760
O4 H5 0.982195
O4 H123 0.977225
C6 C8 1.431574
C6 C7 1.395884
C7 H18 1.101525
C7 C11 1.429097
C8 C9 1.387955
C8 H16 1.099652
C9 H17 1.102724
C9 C10 1.425286
C10 C11 1.442023
C10 C15 1.425126
C11 C12 1.426312
C12 C13 1.387511
C12 H21 1.101614
C13 H22 1.100871
C13 C14 1.421732
C14 H19 1.100686
C14 C15 1.387936
C15 H20 1.101796
P23 C52 1.865916
P23 C38 1.886372
P23 C24 1.863008
C24 C34 1.541994
C24 H37 1.110715
C24 C25 1.548629
C25 C28 1.554524
C25 H26 1.107621
C25 H27 1.107499
C28 H30 1.108421
C28 H29 1.107996
C28 C31 1.542990
C31 H32 1.108883
C31 H33 1.112443
C31 C34 1.534218
C34 H35 1.108488
C34 H36 1.111289
C38 C48 1.560349
C38 H51 1.105732
C38 C39 1.550102
C39 H41 1.108507
C39 H40 1.109378
C39 C42 1.537020
C42 C44 1.533643
C42 H47 1.109016
C42 H43 1.112379
C44 C48 1.537506
C44 H45 1.111763
C44 H46 1.108798
C48 H50 1.108518
C48 H49 1.104291
C52 C53 1.424350
C52 C71 1.414331
C53 C54 1.491615
C53 C65 1.414968
C54 C63 1.414144
C54 C55 1.414151
C55 H62 1.101136
C55 C56 1.404265
C56 H57 1.099613
C56 C58 1.403147
C58 H59 1.100659
C58 C60 1.405743
C60 C63 1.406323
C60 H61 1.100831
C63 H64 1.101352
C65 H66 1.100581
C65 C67 1.399029
C67 H70 1.100518
C67 C68 1.400906
C68 C71 1.400957
C68 H69 1.100513
C71 H72 1.098084
P73 C102 1.870168
P73 C74 1.878191
P73 C88 1.887684
C74 C75 1.535045
C74 C84 1.554430
C74 H87 1.109424
C75 C78 1.533863
C75 H77 1.106258
C75 H76 1.107951
C78 H79 1.109317
C78 C81 1.544063
C78 H80 1.111361
C81 C84 1.556975
C81 H83 1.108145
C81 H82 1.109814
C84 H85 1.107865
C84 H86 1.110747
C88 C89 1.543193
C88 C98 1.536255
C88 H101 1.111616
C89 H90 1.109057
C89 H91 1.107374
C89 C92 1.553048
C92 H97 1.108505
C92 H93 1.108438
C92 C94 1.551714
C94 H95 1.108239
C94 H96 1.111220
C94 C98 1.536539
C98 H99 1.105896
C98 H100 1.107970
C102 C121 1.413982
C102 C103 1.426581
C103 C104 1.496934
C103 C115 1.413007
C104 C113 1.412007
C104 C105 1.410810
C105 H112 1.098752
C105 C106 1.403468
C106 C107 1.403431
C106 H111 1.100782
C107 C109 1.404033
C107 H108 1.100538
C109 C113 1.402721
C109 H110 1.100784
C113 H114 1.100567
C115 H116 1.101060
C115 C117 1.401145
C117 H120 1.100732
C117 C118 1.400632
C118 C121 1.402003
C118 H119 1.100778
C121 H122 1.105066

Solvation input

CPCM Dielectric -0.01991275Eh

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 -3049.27167997 Eh
Nuclear Repulsion 10469.51322027 Eh
Electronic Energy -13518.78490024 Eh
One Electron Energy -25088.55834949 Eh
Two Electron Energy 11569.77344925 Eh
Potential Energy -6008.75702734 Eh
Kinetic Energy 2959.48534737 Eh
Virial Ratio 2.03033850
MP2 Energy -3053.96860228 Eh
Dispersion correction -0.129733196 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 63.63682 -63.77151 -0.13469
y 78.16952 -76.66926 1.50026
z -42.05892 39.78727 -2.27165
μ [Debye] 6.92812

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3049.27167997 Eh
CPCM Dielectric -0.01991275 Eh
Nuclear Repulsion 10469.51322027 Eh
MP2 Energy -3053.96860228 Eh
Dispersion correction -0.129733196 Eh

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