GENERAL INFO

Title: /3e-pcy3/3e-pcy3-46-ub-ref/3e-pcy3-46-ub-ref-orcasp 3e-pcy3-46-ub-ref-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4830
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 O4 1.996311
Pd1 P6 2.251087
Pd1 O59 2.098258
Pd1 O2 2.098889
O2 Pd58 2.087081
O2 H3 0.978941
O4 H5 0.978941
P6 C24 1.864214
P6 C81 1.855547
P6 C7 1.868848
C7 C21 1.541872
C7 H8 1.114418
C7 C9 1.541511
C9 C12 1.533496
C9 H11 1.112698
C9 H10 1.109127
C12 H14 1.111116
C12 H13 1.113710
C12 C15 1.531956
C15 H20 1.110298
C15 H19 1.112903
C15 C16 1.532543
C16 C21 1.534416
C16 H17 1.114071
C16 H18 1.110007
C21 H22 1.109050
C21 H23 1.111710
C24 H25 1.114561
C24 C26 1.538157
C24 C38 1.539388
C26 C29 1.537096
C26 H27 1.109171
C26 H28 1.111505
C29 C32 1.534608
C29 H31 1.110308
C29 H30 1.112840
C32 H36 1.113594
C32 H37 1.110304
C32 C33 1.534559
C33 C38 1.533828
C33 H34 1.113077
C33 H35 1.110127
C38 H39 1.109946
C38 H40 1.111608
H41 C44 1.110293
H42 C45 1.108528
H43 C44 1.114013
C44 C47 1.532624
C44 C45 1.533284
C45 C50 1.544171
C45 H46 1.111717
C47 H48 1.110352
C47 C52 1.532684
C47 H51 1.112980
H49 C50 1.115377
C50 P63 1.882980
C50 C54 1.540447
C52 H53 1.114087
C52 H56 1.110373
C52 C54 1.535760
C54 H57 1.108521
C54 H55 1.111582
Pd58 P63 2.248550
Pd58 O61 2.002054
Pd58 O59 2.105256
O59 H60 0.980052
O61 H62 0.978727
P63 C98 1.866150
P63 C64 1.870037
C64 C78 1.540983
C64 H65 1.115055
C64 C66 1.539283
C66 H67 1.107960
C66 H68 1.110096
C66 C69 1.534427
C69 H70 1.113611
C69 H71 1.111508
C69 C72 1.532100
C72 H77 1.110367
C72 C73 1.531979
C72 H76 1.112486
C73 C78 1.535155
C73 H74 1.113556
C73 H75 1.110391
C78 H79 1.108531
C78 H80 1.111955
C81 C95 1.536332
C81 H82 1.114620
C81 C83 1.539726
C83 H84 1.109037
C83 H85 1.111032
C83 C86 1.534331
C86 H87 1.112818
C86 C89 1.534615
C86 H88 1.110324
C89 H93 1.113970
C89 C90 1.534442
C89 H94 1.110356
C90 C95 1.537259
C90 H91 1.113023
C90 H92 1.110529
C95 H96 1.110014
C95 H97 1.112573
C98 C100 1.541281
C98 H99 1.111070
C98 C112 1.537786
C100 C103 1.533869
C100 H102 1.110417
C100 H101 1.108911
C103 H105 1.110307
C103 H104 1.112860
C103 C106 1.533884
C106 H110 1.114170
C106 C107 1.534137
C106 H111 1.110284
C107 H108 1.113139
C107 C112 1.536803
C107 H109 1.110532
C112 H114 1.112573
C112 H113 1.110897

Solvation input

CPCM Dielectric -0.01410765Eh

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 -2646.69657667 Eh
Nuclear Repulsion 7827.53440768 Eh
Electronic Energy -10474.23098436 Eh
One Electron Energy -19329.80688914 Eh
Two Electron Energy 8855.57590479 Eh
Potential Energy -5126.41740602 Eh
Kinetic Energy 2479.72082935 Eh
Virial Ratio 2.06733651
MP2 Energy -2650.76613395 Eh
Dispersion correction -0.102404701 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.71440 -14.53811 0.17629
y -77.19075 74.80397 -2.38678
z 221.35651 -219.00919 2.34732
μ [Debye] 8.52079

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2646.69657667 Eh
CPCM Dielectric -0.01410765 Eh
Nuclear Repulsion 7827.53440768 Eh
MP2 Energy -2650.76613395 Eh
Dispersion correction -0.102404701 Eh

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