GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-11-c4/3aa-adbrettphos-11-c4-orcasp 3aa-adbrettphos-11-c4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5128
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C53H71O4PPd
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 C7 2.313487
Pd1 O4 2.037230
Pd1 C8 2.337078
Pd1 O2 2.002585
Pd1 P24 2.385222
O2 H3 0.982896
O4 H5 0.978688
H6 C7 1.099736
C7 C9 1.436284
C7 C8 1.415892
C8 C12 1.444109
C8 H19 1.100464
C9 C10 1.376729
C9 H17 1.100783
C10 H18 1.101089
C10 C11 1.436662
C11 C16 1.421807
C11 C12 1.437619
C12 C13 1.419031
C13 H22 1.100814
C13 C14 1.391699
C14 C15 1.416428
C14 H23 1.100537
C15 C16 1.391430
C15 H20 1.100480
C16 H21 1.101410
P24 C25 1.930882
P24 C50 1.945465
P24 C75 1.905989
C25 C44 1.553959
C25 C26 1.545417
C25 C47 1.542771
C26 H27 1.106100
C26 H28 1.099738
C26 C29 1.541052
C29 H30 1.111583
C29 C41 1.538069
C29 C31 1.536888
C31 H32 1.111170
C31 H40 1.111839
C31 C33 1.537415
C33 H34 1.111368
C33 C35 1.540079
C33 C44 1.541147
C35 H38 1.112104
C35 H39 1.111498
C35 C36 1.539252
C36 C47 1.543911
C36 H37 1.111444
C36 C41 1.537642
C41 H42 1.109159
C41 H43 1.112121
C44 H46 1.103552
C44 H45 1.109108
C47 H48 1.105361
C47 H49 1.107191
C50 C69 1.549964
C50 C72 1.543223
C50 C51 1.546588
C51 C54 1.542028
C51 H52 1.105745
C51 H53 1.105152
C54 H55 1.111241
C54 C56 1.536499
C54 C66 1.539685
C56 H57 1.109217
C56 C58 1.537343
C56 H65 1.111691
C58 H59 1.111566
C58 C60 1.539432
C58 C69 1.544792
C60 C61 1.538391
C60 H63 1.111350
C60 H64 1.111602
C61 C66 1.539577
C61 C72 1.543207
C61 H62 1.111456
C66 H68 1.111439
C66 H67 1.111732
C69 H70 1.105430
C69 H71 1.105942
C72 H74 1.107770
C72 H73 1.102748
C75 C92 1.428954
C75 C76 1.437723
C76 O87 1.364492
C76 C77 1.399722
C77 C79 1.396628
C77 H78 1.097030
C79 H80 1.097230
C79 C81 1.397390
C81 O82 1.370645
C81 C92 1.433770
O82 C83 1.411948
C83 H84 1.113786
C83 H86 1.113791
C83 H85 1.105932
O87 C88 1.408946
C88 H91 1.112241
C88 H90 1.114181
C88 H89 1.105952
C92 C93 1.511633
C93 C120 1.423817
C93 C94 1.430331
C94 C95 1.530439
C94 C105 1.406977
C95 H100 1.110075
C95 C96 1.541015
C95 C101 1.536624
C96 H99 1.109427
C96 H98 1.110703
C96 H97 1.104259
C101 H102 1.108722
C101 H104 1.106792
C101 H103 1.110449
C105 C107 1.403582
C105 H106 1.100683
C107 C110 1.522493
C107 C108 1.402583
C108 H109 1.101186
C108 C120 1.407440
C110 C112 1.539290
C110 H111 1.112151
C110 C116 1.536951
C112 H114 1.108297
C112 H113 1.109764
C112 H115 1.110076
C116 H118 1.107968
C116 H119 1.109895
C116 H117 1.109364
C120 C121 1.528039
C121 C127 1.539515
C121 C123 1.541140
C121 H122 1.106550
C123 H126 1.110039
C123 H124 1.104206
C123 H125 1.109914
C127 H129 1.109490
C127 H130 1.106419
C127 H128 1.109276

Solvation input

CPCM Dielectric -0.01928248Eh

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 -2824.44280163 Eh
Nuclear Repulsion 10935.42319841 Eh
Electronic Energy -13759.86600004 Eh
One Electron Energy -25708.53840233 Eh
Two Electron Energy 11948.67240228 Eh
Potential Energy -5559.06564836 Eh
Kinetic Energy 2734.62284673 Eh
Virial Ratio 2.03284546
MP2 Energy -2829.29160497 Eh
Dispersion correction -0.131914111 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -184.71852 185.14193 0.42341
y 12.29756 -10.40990 1.88766
z -169.96277 167.72754 -2.23523
μ [Debye] 7.51393

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2824.44280163 Eh
CPCM Dielectric -0.01928248 Eh
Nuclear Repulsion 10935.42319841 Eh
MP2 Energy -2829.29160497 Eh
Dispersion correction -0.131914111 Eh

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