GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-00-lpdoh2/3m-cyjohnphos-00-lpdoh2-orcasp 3m-cyjohnphos-00-lpdoh2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4316
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 P11 2.258129
Pd1 O4 1.998212
Pd1 O2 2.097180
Pd1 O9 2.116595
O2 H3 0.981704
O2 Pd6 2.109218
O4 H5 0.979649
Pd6 O7 1.991033
Pd6 P12 2.245404
Pd6 O9 2.097157
O7 H8 0.979581
O9 H10 0.981414
P11 C106 1.864322
P11 C72 1.884898
P11 C13 1.858233
P12 C89 1.869589
P12 C34 1.856545
P12 C55 1.869696
C13 C14 1.414355
C13 C22 1.421532
C14 H15 1.099032
C14 C16 1.400185
C16 H17 1.100428
C16 C18 1.402283
C18 C20 1.398866
C18 H19 1.100542
C20 C22 1.414594
C20 H21 1.100570
C22 C23 1.488218
C23 C24 1.412077
C23 C32 1.413375
C24 H25 1.100931
C24 C26 1.405171
C26 C28 1.404231
C26 H27 1.100208
C28 H29 1.098806
C28 C30 1.402257
C30 C32 1.404020
C30 H31 1.100099
C32 H33 1.099589
C34 C35 1.424643
C34 C53 1.415516
C35 C47 1.416466
C35 C36 1.489576
C36 C37 1.412113
C36 C45 1.414923
C37 C39 1.403716
C37 H38 1.097017
C39 H40 1.100286
C39 C41 1.401882
C41 C43 1.403175
C41 H42 1.099982
C43 C45 1.402470
C43 H44 1.098930
C45 H46 1.101297
C47 H48 1.100350
C47 C49 1.397946
C49 C51 1.402081
C49 H50 1.100550
C51 H52 1.100385
C51 C53 1.399484
C53 H54 1.098666
C55 H68 1.113269
C55 C56 1.539083
C55 C69 1.536800
C56 C57 1.534831
C56 H66 1.107312
C56 H67 1.113723
C57 C60 1.532745
C57 H58 1.110398
C57 H59 1.112488
C60 H62 1.113802
C60 C63 1.533102
C60 H61 1.110452
C63 H65 1.110581
C63 H64 1.112994
C63 C69 1.537115
C69 H70 1.111732
C69 H71 1.109724
C72 C73 1.539950
C72 H85 1.112473
C72 C86 1.537308
C73 H83 1.107594
C73 C74 1.534386
C73 H84 1.112479
C74 H75 1.110384
C74 H76 1.113756
C74 C77 1.532994
C77 H79 1.113576
C77 H78 1.110459
C77 C80 1.533316
C80 H82 1.110489
C80 H81 1.113655
C80 C86 1.537803
C86 H88 1.108999
C86 H87 1.111787
C89 H102 1.113233
C89 C90 1.539822
C89 C103 1.539788
C90 C91 1.534051
C90 H101 1.112676
C90 H100 1.109807
C91 H93 1.114190
C91 C94 1.532877
C91 H92 1.110288
C94 H96 1.112924
C94 H95 1.110285
C94 C97 1.534102
C97 H99 1.110989
C97 H98 1.113672
C97 C103 1.535113
C103 H105 1.109935
C103 H104 1.112394
C106 C120 1.540396
C106 H119 1.114246
C106 C107 1.541488
C107 C108 1.534402
C107 H117 1.109825
C107 H118 1.110906
C108 H110 1.114770
C108 C111 1.534025
C108 H109 1.110447
C111 H113 1.112231
C111 H112 1.110609
C111 C114 1.533674
C114 C120 1.534698
C114 H116 1.110760
C114 H115 1.114506
C120 H121 1.110040
C120 H122 1.110945

Solvation input

CPCM Dielectric -0.01908882Eh

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 -3100.23085251 Eh
Nuclear Repulsion 10355.80156812 Eh
Electronic Energy -13456.03242062 Eh
One Electron Energy -24991.96815801 Eh
Two Electron Energy 11535.93573739 Eh
Potential Energy -6031.55805352 Eh
Kinetic Energy 2931.32720102 Eh
Virial Ratio 2.05762020
MP2 Energy -3105.05636359 Eh
Dispersion correction -0.125961128 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.39910 2.47614 0.07704
y -4.11209 4.11966 0.00756
z 30.31589 -30.29009 0.02579
μ [Debye] 0.20740

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3100.23085251 Eh
CPCM Dielectric -0.01908882 Eh
Nuclear Repulsion 10355.80156812 Eh
MP2 Energy -3105.05636359 Eh
Dispersion correction -0.125961128 Eh

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