GENERAL INFO

Title: /3r-adbrettphos/3r-adbrettphos-09-c3 3r-adbrettphos-09-c3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/711
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 O4 2.059094
Pd1 C7 1.984252
Pd1 P24 2.337084
O2 H3 1.026940
O2 H6 0.983500
O4 H5 0.976156
C7 C9 1.434738
C7 C8 1.390268
C8 C12 1.427695
C8 H19 1.096543
C9 C10 1.388145
C9 H17 1.100116
C10 H18 1.102164
C10 C11 1.425239
C11 C12 1.441678
C11 C16 1.425019
C12 C13 1.426919
C13 H22 1.101739
C13 C14 1.387411
C14 H23 1.100883
C14 C15 1.421739
C15 C16 1.387812
C15 H20 1.100620
C16 H21 1.101707
P24 C25 1.934470
P24 C75 1.894407
P24 C50 1.930396
C25 C26 1.547194
C25 C44 1.554595
C25 C47 1.546463
C26 C29 1.539907
C26 H28 1.108416
C26 H27 1.107279
C29 C41 1.539788
C29 C31 1.539756
C29 H30 1.111364
C31 C33 1.539800
C31 H40 1.111564
C31 H32 1.110357
C33 C35 1.537571
C33 H34 1.111089
C33 C44 1.541327
C35 H39 1.111684
C35 H38 1.111587
C35 C36 1.537822
C36 C41 1.540869
C36 H37 1.111602
C36 C47 1.546628
C41 H43 1.111555
C41 H42 1.111940
C44 H46 1.109899
C44 H45 1.110251
C47 H48 1.100387
C47 H49 1.108948
C50 C72 1.548688
C50 C69 1.549716
C50 C51 1.547198
C51 H52 1.105354
C51 H53 1.107193
C51 C54 1.545876
C54 H55 1.111773
C54 C66 1.538893
C54 C56 1.538139
C56 C58 1.537592
C56 H65 1.111494
C56 H57 1.111867
C58 H59 1.110713
C58 C60 1.539573
C58 C69 1.542653
C60 H63 1.108420
C60 H64 1.111440
C60 C61 1.540311
C61 H62 1.111269
C61 C66 1.537954
C61 C72 1.542501
C66 H68 1.111469
C66 H67 1.111829
C69 H70 1.109087
C69 H71 1.103393
C72 H74 1.103942
C72 H73 1.111137
C75 C92 1.424974
C75 C76 1.431289
C76 C77 1.401990
C76 O87 1.363577
C77 C79 1.399211
C77 H78 1.097142
C79 H80 1.097515
C79 C81 1.399000
C81 C92 1.429971
C81 O82 1.366991
O82 C83 1.412114
C83 H84 1.114055
C83 H85 1.105615
C83 H86 1.113493
O87 C88 1.412677
C88 H91 1.113070
C88 H90 1.112298
C88 H89 1.106569
C92 C93 1.504879
C93 C120 1.429633
C93 C94 1.424218
C94 C105 1.406534
C94 C95 1.530605
C95 C101 1.534268
C95 H100 1.110234
C95 C96 1.540266
C96 H99 1.109245
C96 H98 1.104041
C96 H97 1.109563
C101 H103 1.109797
C101 H102 1.108868
C101 H104 1.107221
C105 H106 1.097539
C105 C107 1.402090
C107 C110 1.520100
C107 C108 1.404133
C108 H109 1.100031
C108 C120 1.409212
C110 C116 1.541995
C110 H111 1.112336
C110 C112 1.534221
C112 H115 1.108912
C112 H114 1.109967
C112 H113 1.108709
C116 H119 1.108753
C116 H118 1.109806
C116 H117 1.110915
C120 C121 1.530818
C121 C127 1.539466
C121 H122 1.107262
C121 C123 1.540968
C123 H125 1.109548
C123 H124 1.105162
C123 H126 1.110143
C127 H129 1.109062
C127 H130 1.109684
C127 H128 1.106979

Solvation input

CPCM Dielectric -0.01713880Eh

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 -2824.48116910 Eh
Nuclear Repulsion 10830.40858920 Eh
Electronic Energy -13654.88975830 Eh
One Electron Energy -25498.49152458 Eh
Two Electron Energy 11843.60176628 Eh
Potential Energy -5559.18125276 Eh
Kinetic Energy 2734.70008366 Eh
Virial Ratio 2.03283032
MP2 Energy -2829.32856571 Eh
Dispersion correction -0.131846855 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 80.89852 -77.91495 2.98356
y 3.65016 -3.46575 0.18441
z -79.18637 76.70476 -2.48161
μ [Debye] 9.87515

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2824.4811691 Eh
CPCM Dielectric -0.0171388 Eh
Nuclear Repulsion 10830.4085892 Eh
MP2 Energy -2829.32856571 Eh
Dispersion correction -0.131846855 Eh

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