GENERAL INFO

Title: /3e-pcy3/3e-pcy3-00-lpdoh2/3e-pcy3-00-lpdoh2-orcasp 3e-pcy3-00-lpdoh2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4896
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H70O4P2Pd2
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 O2 2.099167
Pd1 P6 2.228854
Pd1 O4 1.988532
Pd1 O44 2.146253
Pd1 Pd41 2.838005
O2 Pd41 2.119875
O2 H3 0.979532
O4 H5 0.979333
P6 C7 1.856700
P6 C24 1.866298
P6 C81 1.867631
C7 H8 1.114679
C7 C21 1.537687
C7 C9 1.539162
C9 H11 1.112659
C9 C12 1.533093
C9 H10 1.107639
C12 C15 1.534119
C12 H14 1.110798
C12 H13 1.112265
C15 H19 1.113973
C15 H20 1.110399
C15 C16 1.534621
C16 C21 1.537801
C16 H17 1.112972
C16 H18 1.110579
C21 H22 1.109402
C21 H23 1.111512
C24 C38 1.542755
C24 C26 1.541248
C24 H25 1.114295
C26 H28 1.113044
C26 C29 1.535257
C26 H27 1.110008
C29 H31 1.110217
C29 C32 1.532636
C29 H30 1.113847
C32 H37 1.110271
C32 C33 1.532625
C32 H36 1.113072
C33 C38 1.533551
C33 H35 1.110162
C33 H34 1.113897
C38 H40 1.112857
C38 H39 1.109215
Pd41 O44 2.099865
Pd41 P46 2.223693
Pd41 O42 2.001380
O42 H43 0.979019
O44 H45 0.979616
P46 C47 1.856466
P46 C98 1.869958
P46 C64 1.860725
C47 C49 1.536631
C47 C61 1.539380
C47 H48 1.115119
C49 C52 1.536971
C49 H51 1.112321
C49 H50 1.109655
C52 C55 1.534395
C52 H53 1.113098
C52 H54 1.110417
C55 H60 1.110255
C55 H59 1.113771
C55 C56 1.534763
C56 C61 1.534657
C56 H58 1.110307
C56 H57 1.113074
C61 H62 1.109985
C61 H63 1.111210
C64 C78 1.537610
C64 H65 1.114794
C64 C66 1.539222
C66 H67 1.109563
C66 H68 1.111784
C66 C69 1.534326
C69 H70 1.112871
C69 H71 1.110296
C69 C72 1.534411
C72 H76 1.113806
C72 H77 1.110261
C72 C73 1.534252
C73 C78 1.537208
C73 H74 1.113077
C73 H75 1.110431
C78 H79 1.109262
C78 H80 1.111884
C81 H82 1.115262
C81 C83 1.537719
C81 C95 1.541240
C83 H85 1.111826
C83 C86 1.537547
C83 H84 1.110299
C86 H87 1.113406
C86 H88 1.110470
C86 C89 1.534878
C89 C90 1.533958
C89 H93 1.113829
C89 H94 1.110305
C90 C95 1.532323
C90 H91 1.112620
C90 H92 1.109864
C95 H97 1.109765
C95 H96 1.109478
C98 H99 1.114753
C98 C112 1.542530
C98 C100 1.541012
C100 H101 1.109097
C100 H102 1.110709
C100 C103 1.535253
C103 H104 1.113994
C103 C106 1.532880
C103 H105 1.110649
C106 C107 1.532424
C106 H110 1.111711
C106 H111 1.110434
C107 H108 1.113971
C107 C112 1.533444
C107 H109 1.110312
C112 H114 1.113641
C112 H113 1.109198

Solvation input

CPCM Dielectric -0.01349108Eh

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 -2646.69520324 Eh
Nuclear Repulsion 7789.96093159 Eh
Electronic Energy -10436.65613484 Eh
One Electron Energy -19255.55664309 Eh
Two Electron Energy 8818.90050825 Eh
Potential Energy -5126.41433340 Eh
Kinetic Energy 2479.71913015 Eh
Virial Ratio 2.06733669
MP2 Energy -2650.76731032 Eh
Dispersion correction -0.102329450 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.89523 17.34807 0.45284
y -84.91552 84.77234 -0.14318
z -131.28959 130.56586 -0.72373
μ [Debye] 2.20029

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2646.69520324 Eh
CPCM Dielectric -0.01349108 Eh
Nuclear Repulsion 7789.96093159 Eh
MP2 Energy -2650.76731032 Eh
Dispersion correction -0.102329450 Eh

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