GENERAL INFO

Title: /3e-pcy3/3e-pcy3-45-p1-h2o/3e-pcy3-45-p1-h2o-orcasp 3e-pcy3-45-p1-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4832
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 C5 2.026096
Pd1 O2 2.070992
Pd1 P75 2.298295
O2 H3 0.977804
O4 H127 0.973189
O4 H22 1.007454
C5 C7 1.430847
C5 C6 1.393656
C6 H17 1.101870
C6 C10 1.428230
C7 C8 1.389176
C7 H15 1.098769
C8 H16 1.102318
C8 C9 1.424888
C9 C10 1.442122
C9 C14 1.425759
C10 C11 1.427098
C11 C12 1.387117
C11 H20 1.101251
C12 C13 1.422305
C12 H21 1.100873
C13 C14 1.387509
C13 H18 1.100756
C14 H19 1.101790
P23 C24 1.876075
P23 C58 1.904084
P23 C41 1.905672
C24 C25 1.542313
C24 H40 1.112878
C24 C37 1.536971
C25 H35 1.112784
C25 H36 1.112872
C25 C26 1.534198
C26 C28 1.534471
C26 H34 1.112804
C26 H27 1.110756
C28 H29 1.114100
C28 H30 1.110379
C28 C31 1.534434
C31 C37 1.537075
C31 H32 1.110576
C31 H33 1.112930
C37 H38 1.111835
C37 H39 1.109556
C41 C55 1.538122
C41 C42 1.536438
C41 H54 1.114689
C42 H53 1.105567
C42 H43 1.106935
C42 C44 1.535822
C44 H46 1.113451
C44 C47 1.532471
C44 H45 1.110559
C47 H49 1.114087
C47 H48 1.110211
C47 C50 1.532074
C50 H51 1.113200
C50 H52 1.110606
C50 C55 1.535440
C55 H56 1.112181
C55 H57 1.107748
C58 C60 1.541718
C58 H59 1.115206
C58 C72 1.540818
C60 C63 1.535955
C60 H61 1.108202
C60 H62 1.107792
C63 H64 1.115114
C63 C66 1.532451
C63 H65 1.110372
C66 C67 1.532130
C66 H71 1.110351
C66 H70 1.112261
C67 H69 1.111125
C67 C72 1.533700
C67 H68 1.114442
C72 H73 1.108475
C72 H74 1.109234
P75 C110 1.881958
P75 C76 1.877790
P75 C93 1.874262
C76 H89 1.112745
C76 C90 1.538205
C76 C77 1.531668
C77 C78 1.534217
C77 H88 1.110276
C77 H87 1.109238
C78 C81 1.532472
C78 H79 1.113287
C78 H80 1.110897
C81 H83 1.113566
C81 H82 1.110039
C81 C84 1.532999
C84 H86 1.110104
C84 H85 1.113501
C84 C90 1.534186
C90 H92 1.111435
C90 H91 1.108642
C93 C107 1.540120
C93 C94 1.537141
C93 H106 1.114233
C94 C96 1.537093
C94 H105 1.111429
C94 H95 1.109740
C96 H98 1.110310
C96 C99 1.534168
C96 H97 1.113921
C99 H101 1.113467
C99 C102 1.534314
C99 H100 1.110159
C102 C107 1.534399
C102 H104 1.110211
C102 H103 1.112030
C107 H109 1.108524
C107 H108 1.108611
C110 C124 1.540158
C110 H123 1.112314
C110 C111 1.539267
C111 C113 1.534022
C111 H122 1.112083
C111 H112 1.107863
C113 C116 1.533185
C113 H114 1.111799
C113 H115 1.110236
C116 H117 1.110154
C116 H118 1.113976
C116 C119 1.533627
C119 C124 1.538355
C119 H120 1.113132
C119 H121 1.110559
C124 H125 1.108301
C124 H126 1.111108

Solvation input

CPCM Dielectric -0.01581974Eh

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 -2752.51328521 Eh
Nuclear Repulsion 9011.68031425 Eh
Electronic Energy -11764.19359946 Eh
One Electron Energy -21773.61239696 Eh
Two Electron Energy 10009.41879750 Eh
Potential Energy -5416.33785531 Eh
Kinetic Energy 2663.82457010 Eh
Virial Ratio 2.03329375
MP2 Energy -2756.78454455 Eh
Dispersion correction -0.116396843 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -49.25976 47.27638 -1.98338
y 55.39957 -51.80205 3.59751
z -41.05806 40.20694 -0.85112
μ [Debye] 10.66353

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2752.51328521 Eh
CPCM Dielectric -0.01581974 Eh
Nuclear Repulsion 9011.68031425 Eh
MP2 Energy -2756.78454455 Eh
Dispersion correction -0.116396843 Eh

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