GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-33-ts-rxt-ya/3aa-adbrettphos-33-ts-rxt-ya-orcasp 3aa-adbrettphos-33-ts-rxt-ya-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5098
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C53H72BO6PPd
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 2.121814
Pd1 P28 2.317889
Pd1 O2 2.012704
O2 H3 0.983406
O4 B7 1.577887
O4 H6 0.981134
O5 H26 0.971518
O5 B7 1.448669
B7 C9 1.614477
B7 O8 1.486242
O8 H27 0.979139
C9 C11 1.432376
C9 C10 1.393368
C10 H21 1.101237
C10 C14 1.425752
C11 C12 1.386805
C11 H19 1.102810
C12 H20 1.102282
C12 C13 1.426126
C13 C14 1.442383
C13 C18 1.425912
C14 C15 1.426894
C15 H24 1.101777
C15 C16 1.387558
C16 H25 1.100965
C16 C17 1.422406
C17 H22 1.100939
C17 C18 1.387834
C18 H23 1.101873
P28 C85 1.922280
P28 C110 1.956463
P28 C29 1.872383
C29 C30 1.427201
C29 C38 1.417251
C30 C31 1.400855
C30 O37 1.363152
C31 H32 1.097178
C31 C33 1.400509
C33 H34 1.097464
C33 C35 1.399388
C35 O36 1.367586
C35 C38 1.429419
O36 C77 1.414470
O37 C81 1.414179
C38 C39 1.505313
C39 C66 1.431386
C39 C40 1.432205
C40 C41 1.530364
C40 C51 1.406490
C41 H46 1.108859
C41 C42 1.541429
C41 C47 1.539320
C42 H45 1.109942
C42 H43 1.109190
C42 H44 1.104398
C47 H48 1.108962
C47 H49 1.109995
C47 H50 1.104956
C51 C53 1.409023
C51 H52 1.102071
C53 C56 1.521756
C53 C54 1.404610
C54 C66 1.411778
C54 H55 1.100400
C56 C58 1.540644
C56 H57 1.111118
C56 C62 1.534657
C58 H60 1.109476
C58 H61 1.108626
C58 H59 1.110163
C62 H65 1.108052
C62 H64 1.109033
C62 H63 1.109993
C66 C67 1.526660
C67 C69 1.541546
C67 H68 1.108441
C67 C73 1.534645
C69 H71 1.105866
C69 H72 1.109448
C69 H70 1.110094
C73 H76 1.110027
C73 H74 1.109714
C73 H75 1.109619
C77 H79 1.113119
C77 H80 1.113552
C77 H78 1.105441
C81 H83 1.112315
C81 H84 1.113083
C81 H82 1.105963
C85 C104 1.547401
C85 C86 1.552622
C85 C107 1.549803
C86 H87 1.111431
C86 H88 1.108673
C86 C89 1.540942
C89 C101 1.539614
C89 H90 1.109562
C89 C91 1.537968
C91 C93 1.539088
C91 H100 1.111348
C91 H92 1.112101
C93 H94 1.111788
C93 C104 1.547208
C93 C95 1.538593
C95 H99 1.111536
C95 H98 1.112133
C95 C96 1.537295
C96 H97 1.111052
C96 C107 1.541969
C96 C101 1.539824
C101 H103 1.111135
C101 H102 1.107942
C104 H105 1.104227
C104 H106 1.104964
C107 H108 1.108244
C107 H109 1.111923
C110 C132 1.545371
C110 C129 1.547179
C110 C111 1.549456
C111 H113 1.109153
C111 C114 1.543149
C111 H112 1.104656
C114 H115 1.111308
C114 C126 1.537884
C114 C116 1.539578
C116 H117 1.112367
C116 H125 1.111268
C116 C118 1.539290
C118 C120 1.537676
C118 C129 1.545004
C118 H119 1.111361
C120 C121 1.537290
C120 H123 1.111028
C120 H124 1.111658
C121 H122 1.110508
C121 C126 1.537717
C121 C132 1.541101
C126 H128 1.111571
C126 H127 1.111369
C129 H131 1.108506
C129 H130 1.102964
C132 H133 1.103578
C132 H134 1.106689

Solvation input

CPCM Dielectric -0.02032195Eh

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 -3000.10832269 Eh
Nuclear Repulsion 11750.67902248 Eh
Electronic Energy -14750.78734518 Eh
One Electron Energy -27579.37184720 Eh
Two Electron Energy 12828.58450203 Eh
Potential Energy -5909.98422850 Eh
Kinetic Energy 2909.87590580 Eh
Virial Ratio 2.03100903
MP2 Energy -3005.20074605 Eh
Dispersion correction -0.136330455 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.85462 -19.14577 3.70885
y -45.02427 42.01917 -3.00510
z 76.24668 -73.72850 2.51818
μ [Debye] 13.71804

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3000.10832269 Eh
CPCM Dielectric -0.02032195 Eh
Nuclear Repulsion 11750.67902248 Eh
MP2 Energy -3005.20074605 Eh
Dispersion correction -0.136330455 Eh

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