GENERAL INFO

Title: /3s-brettphos/3s-brettphos-23-ts-c5-c6/3s-brettphos-23-ts-c5-c6-orcasp 3s-brettphos-23-ts-c5-c6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3880
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C45H66BO7PPd
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 O27 2.026782
Pd1 C10 2.174772
Pd1 O2 2.136308
Pd1 P31 2.255576
O2 H3 0.987862
O2 B4 1.526933
B4 O7 1.535687
B4 O5 1.442032
B4 O6 1.445285
O5 H29 0.971279
O6 H30 0.972378
O7 H9 0.977978
H8 C10 1.330784
C10 C11 1.404866
C10 C12 1.436347
C11 C15 1.423292
C11 H22 1.102740
C12 C13 1.385192
C12 H20 1.099347
C13 C14 1.427332
C13 H21 1.101889
C14 C15 1.444256
C14 C19 1.424434
C15 C16 1.427238
C16 C17 1.386698
C16 H25 1.101265
C17 H26 1.100494
C17 C18 1.422098
C18 H23 1.100628
C18 C19 1.388108
C19 H24 1.101383
O27 H28 0.978825
P31 C32 1.875117
P31 C49 1.875528
P31 C66 1.864866
C32 C33 1.537598
C32 C46 1.536080
C32 H45 1.112024
C33 C34 1.535151
C33 H43 1.108887
C33 H44 1.107157
C34 C37 1.534595
C34 H36 1.114359
C34 H35 1.110087
C37 H38 1.110305
C37 H39 1.113267
C37 C40 1.533546
C40 H41 1.113685
C40 C46 1.536413
C40 H42 1.110670
C46 H47 1.111848
C46 H48 1.105910
C49 C63 1.539283
C49 C50 1.538837
C49 H62 1.107530
C50 H61 1.111560
C50 C51 1.530698
C50 H60 1.105336
C51 H52 1.110828
C51 H53 1.110442
C51 C54 1.531910
C54 H56 1.112743
C54 H55 1.110738
C54 C57 1.532453
C57 C63 1.537072
C57 H59 1.110346
C57 H58 1.113746
C63 H65 1.108498
C63 H64 1.108438
C66 C83 1.421245
C66 C67 1.429782
C67 C68 1.400559
C67 O78 1.355341
C68 C70 1.399180
C68 H69 1.097893
C70 C72 1.400821
C70 H71 1.097625
C72 C83 1.428807
C72 O73 1.372102
O73 C74 1.412627
C74 H76 1.105884
C74 H75 1.113896
C74 H77 1.113624
O78 C79 1.425227
C79 H80 1.109582
C79 H81 1.113095
C79 H82 1.108303
C83 C84 1.506817
C84 C111 1.427423
C84 C85 1.418956
C85 C96 1.407414
C85 C86 1.524463
C86 C92 1.538082
C86 C87 1.539404
C86 H91 1.109307
C87 H88 1.109794
C87 H90 1.110164
C87 H89 1.105725
C92 H94 1.109257
C92 H93 1.108568
C92 H95 1.109379
C96 C98 1.402497
C96 H97 1.102050
C98 C99 1.406328
C98 C101 1.522788
C99 H100 1.100367
C99 C111 1.405778
C101 H102 1.112264
C101 C103 1.537306
C101 C107 1.538863
C103 H105 1.109757
C103 H104 1.108298
C103 H106 1.109350
C107 H109 1.109879
C107 H108 1.108357
C107 H110 1.109628
C111 C112 1.529605
C112 C118 1.537271
C112 H113 1.110246
C112 C114 1.541619
C114 H115 1.110436
C114 H117 1.109185
C114 H116 1.104420
C118 H119 1.108530
C118 H120 1.109163
C118 H121 1.109877

Solvation input

CPCM Dielectric -0.01991417Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2767.68297482 Eh
Nuclear Repulsion 9682.74520264 Eh
Electronic Energy -12450.42817746 Eh
One Electron Energy -23137.05729450 Eh
Two Electron Energy 10686.62911704 Eh
Potential Energy -5446.11190872 Eh
Kinetic Energy 2678.42893391 Eh
Virial Ratio 2.03332328
MP2 Energy -2772.30288467 Eh
Dispersion correction -0.114082075 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -164.69569 162.84012 -1.85558
y 130.06101 -127.92356 2.13745
z -55.10879 53.79454 -1.31425
μ [Debye] 7.93234

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2767.68297482 Eh
CPCM Dielectric -0.01991417 Eh
Nuclear Repulsion 9682.74520264 Eh
MP2 Energy -2772.30288467 Eh
Dispersion correction -0.114082075 Eh

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