GENERAL INFO

Title: /3r-adbrettphos/3r-adbrettphos-10-ts-c3-c4 3r-adbrettphos-10-ts-c3-c4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/710
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 P24 2.291649
Pd1 O4 2.118624
Pd1 C7 2.253948
Pd1 H6 1.918749
Pd1 O2 2.025740
O2 H3 0.978809
O4 H5 0.979402
H6 C7 1.286330
C7 C9 1.434291
C7 C8 1.398051
C8 H19 1.101157
C8 C12 1.424264
C9 C10 1.384574
C9 H17 1.101053
C10 H18 1.101790
C10 C11 1.428361
C11 C12 1.443656
C11 C16 1.424584
C12 C13 1.426476
C13 C14 1.386904
C13 H22 1.101589
C14 C15 1.421763
C14 H23 1.100490
C15 C16 1.388163
C15 H20 1.100665
C16 H21 1.101303
P24 C25 1.925082
P24 C50 1.938657
P24 C75 1.904478
C25 C44 1.556023
C25 C47 1.540824
C25 C26 1.545605
C26 H27 1.107182
C26 H28 1.099183
C26 C29 1.541250
C29 H30 1.111405
C29 C31 1.536916
C29 C41 1.538727
C31 H40 1.111774
C31 H32 1.110965
C31 C33 1.537917
C33 H34 1.111858
C33 C35 1.540088
C33 C44 1.542120
C35 H38 1.112120
C35 H39 1.111409
C35 C36 1.539108
C36 C47 1.543210
C36 H37 1.111386
C36 C41 1.537885
C41 H42 1.109160
C41 H43 1.112048
C44 H45 1.110944
C44 H46 1.104679
C47 H48 1.105158
C47 H49 1.108138
C50 C72 1.550351
C50 C51 1.544526
C50 C69 1.547097
C51 H53 1.108225
C51 H52 1.103601
C51 C54 1.543346
C54 C66 1.538672
C54 H55 1.111503
C54 C56 1.540138
C56 C58 1.539858
C56 H65 1.111341
C56 H57 1.111890
C58 C60 1.536436
C58 H59 1.110903
C58 C69 1.542801
C60 H63 1.108176
C60 H64 1.111661
C60 C61 1.536759
C61 H62 1.111569
C61 C72 1.543632
C61 C66 1.539075
C66 H68 1.111511
C66 H67 1.111519
C69 H71 1.106918
C69 H70 1.106466
C72 H73 1.106370
C72 H74 1.106377
C75 C76 1.440004
C75 C92 1.428094
C76 O87 1.365775
C76 C77 1.399561
C77 H78 1.097030
C77 C79 1.397364
C79 H80 1.097182
C79 C81 1.397434
C81 C92 1.434043
C81 O82 1.369058
O82 C83 1.412250
C83 H85 1.105901
C83 H86 1.113635
C83 H84 1.113732
O87 C88 1.411266
C88 H91 1.105866
C88 H89 1.113708
C88 H90 1.112515
C92 C93 1.509384
C93 C120 1.421651
C93 C94 1.431744
C94 C105 1.405028
C94 C95 1.531428
C95 C101 1.536292
C95 H100 1.110733
C95 C96 1.541213
C96 H98 1.104813
C96 H97 1.109511
C96 H99 1.110528
C101 H102 1.106837
C101 H104 1.110633
C101 H103 1.107862
C105 H106 1.099761
C105 C107 1.405837
C107 C110 1.522517
C107 C108 1.401042
C108 C120 1.409308
C108 H109 1.102063
C110 H111 1.112334
C110 C116 1.539337
C110 C112 1.537004
C112 H115 1.109741
C112 H114 1.107750
C112 H113 1.109356
C116 H117 1.108360
C116 H119 1.109727
C116 H118 1.109933
C120 C121 1.528315
C121 H122 1.107123
C121 C127 1.539386
C121 C123 1.541225
C123 H125 1.104121
C123 H126 1.109869
C123 H124 1.109971
C127 H130 1.109534
C127 H128 1.106004
C127 H129 1.109321

Solvation input

CPCM Dielectric -0.01973287Eh

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 -2824.42213509 Eh
Nuclear Repulsion 10799.66057888 Eh
Electronic Energy -13624.08271397 Eh
One Electron Energy -25436.36774772 Eh
Two Electron Energy 11812.28503375 Eh
Potential Energy -5559.03150384 Eh
Kinetic Energy 2734.60936875 Eh
Virial Ratio 2.03284300
MP2 Energy -2829.26857074 Eh
Dispersion correction -0.130325858 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -152.88581 152.91794 0.03213
y 43.46662 -41.52919 1.93743
z -180.85019 178.67557 -2.17462
μ [Debye] 7.40342

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2824.42213509 Eh
CPCM Dielectric -0.01973287 Eh
Nuclear Repulsion 10799.66057888 Eh
MP2 Energy -2829.26857074 Eh
Dispersion correction -0.130325858 Eh

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