GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-51-tl-ref/3m-cyjohnphos-51-tl-ref-orcasp 3m-cyjohnphos-51-tl-ref-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4228
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C48H64O2P2Pd
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 2.049131
Pd1 P6 2.353077
Pd1 O4 2.048083
Pd1 P7 2.319572
O2 H3 0.975521
O4 H5 0.977968
P6 C29 1.882801
P6 C46 1.886618
P6 C14 1.859528
P7 C63 1.858080
P7 C80 1.870105
P7 C97 1.850588
H8 C9 1.100451
C9 C11 1.399077
C9 C12 1.403272
H10 C11 1.101243
C11 C14 1.413937
C12 H13 1.100598
C12 C15 1.397863
C14 C16 1.423256
C15 H17 1.100367
C15 C16 1.416820
C16 C18 1.487813
C18 C25 1.412897
C18 C19 1.414010
C19 H20 1.101224
C19 C21 1.402984
C21 H28 1.100353
C21 C26 1.404030
H22 C24 1.098566
H23 C25 1.096562
C24 C25 1.402902
C24 C26 1.402373
C26 H27 1.099738
C29 C43 1.541727
C29 H30 1.114367
C29 C31 1.539174
C31 C34 1.535556
C31 H32 1.108161
C31 H33 1.113246
C34 H35 1.113545
C34 H36 1.110336
C34 C37 1.531975
C37 C38 1.532463
C37 H42 1.110203
C37 H41 1.113475
C38 H39 1.113952
C38 H40 1.110048
C38 C43 1.533467
C43 H45 1.113527
C43 H44 1.110056
C46 C48 1.542251
C46 H47 1.116124
C46 C60 1.544046
C48 H50 1.113324
C48 C51 1.534022
C48 H49 1.108127
C51 H52 1.114626
C51 H53 1.110436
C51 C54 1.532406
C54 H59 1.110495
C54 H58 1.112909
C54 C55 1.531885
C55 C60 1.534303
C55 H57 1.110649
C55 H56 1.114192
C60 H61 1.107244
C60 H62 1.110734
C63 H76 1.105466
C63 C64 1.540513
C63 C77 1.536376
C64 C65 1.535566
C64 H74 1.106657
C64 H75 1.110306
C65 H66 1.111031
C65 H67 1.112884
C65 C68 1.534372
C68 H69 1.110626
C68 C71 1.534528
C68 H70 1.114119
C71 H72 1.112454
C71 C77 1.536056
C71 H73 1.110752
C77 H78 1.111797
C77 H79 1.109674
C80 C94 1.538988
C80 H93 1.115027
C80 C81 1.536096
C81 C83 1.536913
C81 H82 1.108396
C81 H92 1.110417
C83 H85 1.110547
C83 H84 1.113252
C83 C86 1.534629
C86 H88 1.113772
C86 C89 1.534671
C86 H87 1.110498
C89 C94 1.535491
C89 H91 1.110656
C89 H90 1.113526
C94 H96 1.111847
C94 H95 1.110842
C97 C98 1.418875
C97 C106 1.425024
C98 H99 1.100928
C98 C100 1.398090
C100 C102 1.403714
C100 H101 1.100554
C102 H105 1.100525
C102 C103 1.398104
C103 C106 1.417065
C103 H104 1.100759
C106 C107 1.489759
C107 C108 1.412282
C107 C116 1.413069
C108 C110 1.402896
C108 H109 1.101066
C110 H111 1.100770
C110 C112 1.404598
C112 H115 1.100734
C112 C113 1.403913
C113 C116 1.402515
C113 H114 1.100648
C116 H117 1.101250

Solvation input

CPCM Dielectric -0.01472716Eh

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 -2821.38430089 Eh
Nuclear Repulsion 9170.02799596 Eh
Electronic Energy -11991.41229685 Eh
One Electron Energy -22186.54651730 Eh
Two Electron Energy 10195.13422045 Eh
Potential Energy -5553.78835518 Eh
Kinetic Energy 2732.40405429 Eh
Virial Ratio 2.03256482
MP2 Energy -2825.68523702 Eh
Dispersion correction -0.118064548 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.40747 -30.04619 -0.63872
y -11.43907 11.31521 -0.12386
z 46.52032 -46.09717 0.42315
μ [Debye] 1.97274

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2821.38430089 Eh
CPCM Dielectric -0.01472716 Eh
Nuclear Repulsion 9170.02799596 Eh
MP2 Energy -2825.68523702 Eh
Dispersion correction -0.118064548 Eh

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