GENERAL INFO

Title: /3s-brettphos/3s-brettphos-04-ts-c1-c2/3s-brettphos-04-ts-c1-c2-orcasp 3s-brettphos-04-ts-c1-c2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3918
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C45H64BO6PPd
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 C9 2.207069
Pd1 O4 2.122877
Pd1 P28 2.262794
Pd1 O2 2.011922
O2 H3 0.980318
O4 H6 0.977444
O4 B7 1.489874
O5 H26 0.973604
O5 B7 1.431812
B7 C9 1.870697
B7 O8 1.427628
O8 H27 0.972427
C9 C11 1.445771
C9 C10 1.400821
C10 H21 1.096887
C10 C14 1.425391
C11 C12 1.382234
C11 H19 1.101175
C12 H20 1.101893
C12 C13 1.431416
C13 C14 1.441868
C13 C18 1.423375
C14 C15 1.425998
C15 H24 1.101344
C15 C16 1.388119
C16 H25 1.100394
C16 C17 1.420655
C17 C18 1.389966
C17 H22 1.100747
C18 H23 1.101423
P28 C29 1.882127
P28 C46 1.905520
P28 C63 1.871674
C29 H42 1.107884
C29 C43 1.540601
C29 C30 1.538478
C30 H41 1.107946
C30 C31 1.534541
C30 H40 1.108259
C31 C34 1.533498
C31 H33 1.114856
C31 H32 1.110732
C34 H36 1.112563
C34 C37 1.533317
C34 H35 1.110672
C37 C43 1.534943
C37 H38 1.114268
C37 H39 1.110488
C43 H45 1.110554
C43 H44 1.110418
C46 H59 1.106350
C46 C47 1.540129
C46 C60 1.539882
C47 H57 1.109389
C47 H58 1.108785
C47 C48 1.535154
C48 H49 1.110647
C48 H50 1.110075
C48 C51 1.531997
C51 C54 1.531891
C51 H53 1.114557
C51 H52 1.110358
C54 H55 1.110700
C54 C60 1.536576
C54 H56 1.110767
C60 H61 1.107689
C60 H62 1.108489
C63 C64 1.430847
C63 C80 1.415839
C64 C65 1.399259
C64 O75 1.367115
C65 H66 1.097158
C65 C67 1.401886
C67 H68 1.097515
C67 C69 1.398109
C69 C80 1.430400
C69 O70 1.365975
O70 C71 1.412687
C71 H74 1.113852
C71 H72 1.113468
C71 H73 1.105625
O75 C76 1.413263
C76 H78 1.113211
C76 H77 1.106094
C76 H79 1.112590
C80 C81 1.500187
C81 C82 1.426523
C81 C108 1.422343
C82 C93 1.406631
C82 C83 1.531137
C83 C84 1.541606
C83 H88 1.108667
C83 C89 1.538058
C84 H87 1.109728
C84 H85 1.104857
C84 H86 1.110344
C89 H90 1.110063
C89 H91 1.107142
C89 H92 1.109315
C93 H94 1.100977
C93 C95 1.404155
C95 C98 1.521240
C95 C96 1.402220
C96 H97 1.098061
C96 C108 1.408514
C98 C104 1.536768
C98 H99 1.112751
C98 C100 1.539617
C100 H101 1.110355
C100 H103 1.108139
C100 H102 1.109813
C104 H105 1.109487
C104 H106 1.108508
C104 H107 1.109893
C108 C109 1.533836
C109 C111 1.541145
C109 C115 1.534796
C109 H110 1.114367
C111 H114 1.108941
C111 H112 1.103762
C111 H113 1.109432
C115 H116 1.110306
C115 H118 1.109176
C115 H117 1.107342

Solvation input

CPCM Dielectric -0.01821652Eh

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 -2691.41788400 Eh
Nuclear Repulsion 9504.71556400 Eh
Electronic Energy -12196.13344800 Eh
One Electron Energy -22677.50035591 Eh
Two Electron Energy 10481.36690792 Eh
Potential Energy -5293.85047695 Eh
Kinetic Energy 2602.43259295 Eh
Virial Ratio 2.03419312
MP2 Energy -2695.9172219 Eh
Dispersion correction -0.114839227 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.69770 -35.06789 -0.37018
y -102.10447 98.75979 -3.34468
z -61.19357 59.72093 -1.47264
μ [Debye] 9.33661

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2691.417884 Eh
CPCM Dielectric -0.01821652 Eh
Nuclear Repulsion 9504.715564 Eh
MP2 Energy -2695.9172219 Eh
Dispersion correction -0.114839227 Eh

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