GENERAL INFO

Title: /3e-pcy3/3e-pcy3-43-t3-lig/3e-pcy3-43-t3-lig-orcasp 3e-pcy3-43-t3-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4836
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C46H76O2P2Pd
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 C6 2.034469
Pd1 O2 1.999908
Pd1 P23 2.378036
Pd1 O4 2.174715
O2 H3 0.976823
O4 H127 0.977130
O4 H5 1.031351
C6 C8 1.434639
C6 C7 1.396008
C7 H18 1.104890
C7 C11 1.427924
C8 H16 1.102227
C8 C9 1.387924
C9 H17 1.102672
C9 C10 1.425413
C10 C15 1.425521
C10 C11 1.443340
C11 C12 1.426967
C12 C13 1.387938
C12 H21 1.102049
C13 H22 1.101085
C13 C14 1.422001
C14 C15 1.387971
C14 H19 1.100626
C15 H20 1.101764
P23 C24 1.888819
P23 C58 1.877078
P23 C41 1.870751
C24 C25 1.544967
C24 H40 1.115470
C24 C37 1.540675
C25 H36 1.108710
C25 H35 1.113225
C25 C26 1.533663
C26 H27 1.110523
C26 H34 1.114135
C26 C28 1.532423
C28 C31 1.532322
C28 H29 1.112965
C28 H30 1.110522
C31 C37 1.535577
C31 H32 1.110541
C31 H33 1.114176
C37 H39 1.108537
C37 H38 1.112315
C41 C42 1.540343
C41 C55 1.536140
C41 H54 1.110731
C42 C44 1.534033
C42 H53 1.111771
C42 H43 1.108419
C44 H46 1.112879
C44 C47 1.534242
C44 H45 1.111003
C47 H49 1.114064
C47 C50 1.534385
C47 H48 1.110487
C50 H52 1.110717
C50 C55 1.536821
C50 H51 1.113212
C55 H57 1.111049
C55 H56 1.113010
C58 C60 1.540706
C58 H59 1.114514
C58 C72 1.540388
C60 H61 1.108435
C60 C63 1.535506
C60 H62 1.111879
C63 H65 1.110525
C63 H64 1.113599
C63 C66 1.532075
C66 C67 1.532501
C66 H71 1.110528
C66 H70 1.112151
C67 H68 1.113449
C67 H69 1.111217
C67 C72 1.535344
C72 H73 1.108227
C72 H74 1.111166
P75 C76 1.873180
P75 C93 1.889124
P75 C110 1.872519
C76 H89 1.112517
C76 C77 1.543634
C76 C90 1.539141
C77 C78 1.533131
C77 H87 1.111251
C77 H88 1.115199
C78 H79 1.113951
C78 C81 1.532333
C78 H80 1.109596
C81 H82 1.110273
C81 C84 1.532747
C81 H83 1.112736
C84 H85 1.114079
C84 C90 1.534580
C84 H86 1.110380
C90 H92 1.108440
C90 H91 1.108806
C93 H106 1.115044
C93 C94 1.541375
C93 C107 1.538418
C94 H105 1.112695
C94 H95 1.109908
C94 C96 1.533653
C96 H98 1.110359
C96 C99 1.533436
C96 H97 1.113649
C99 C102 1.533683
C99 H100 1.110198
C99 H101 1.113788
C102 H103 1.113529
C102 C107 1.536603
C102 H104 1.110445
C107 H108 1.108636
C107 H109 1.112173
C110 C111 1.541272
C110 H123 1.113717
C110 C124 1.537584
C111 H122 1.114268
C111 C113 1.536077
C111 H112 1.111132
C113 C116 1.533486
C113 H114 1.111315
C113 H115 1.110515
C116 C119 1.533393
C116 H118 1.114012
C116 H117 1.110225
C119 H121 1.110442
C119 C124 1.536002
C119 H120 1.113046
C124 H125 1.109841
C124 H126 1.112902

Solvation input

CPCM Dielectric -0.01411927Eh

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 -2752.50348307 Eh
Nuclear Repulsion 8773.37956820 Eh
Electronic Energy -11525.88305127 Eh
One Electron Energy -21299.08224879 Eh
Two Electron Energy 9773.19919752 Eh
Potential Energy -5416.28454493 Eh
Kinetic Energy 2663.78106186 Eh
Virial Ratio 2.03330695
MP2 Energy -2756.75714403 Eh
Dispersion correction -0.111522150 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 107.29826 -106.03678 1.26148
y 96.67708 -94.65217 2.02491
z -6.36316 4.94102 -1.42214
μ [Debye] 7.05964

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2752.50348307 Eh
CPCM Dielectric -0.01411927 Eh
Nuclear Repulsion 8773.3795682 Eh
MP2 Energy -2756.75714403 Eh
Dispersion correction -0.111522150 Eh

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