GENERAL INFO

Title: /3j-brettphos/3j-brettphos-33-ts-rxt-ya 3j-brettphos-33-ts-rxt-ya-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1075
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 O4 2.130466
Pd1 P28 2.226646
Pd1 O2 2.012535
O2 H3 0.981227
O4 H6 0.978633
O4 B7 1.568922
O5 B7 1.454076
O5 H26 0.971044
B7 C9 1.618826
B7 O8 1.482380
O8 H27 0.976729
C9 C11 1.431238
C9 C10 1.394226
C10 H21 1.104275
C10 C14 1.427481
C11 C12 1.385987
C11 H19 1.101647
C12 C13 1.426625
C12 H20 1.102606
C13 C18 1.425753
C13 C14 1.443392
C14 C15 1.426256
C15 H24 1.101866
C15 C16 1.387569
C16 C17 1.421624
C16 H25 1.100931
C17 H22 1.100912
C17 C18 1.387711
C18 H23 1.101953
P28 C46 1.868503
P28 C29 1.859792
P28 C63 1.841689
C29 C30 1.536117
C29 H42 1.111889
C29 C43 1.541433
C30 C31 1.534553
C30 H40 1.110144
C30 H41 1.110824
C31 C34 1.533716
C31 H33 1.114084
C31 H32 1.110728
C34 H36 1.111397
C34 H35 1.110508
C34 C37 1.533476
C37 C43 1.533783
C37 H39 1.109656
C37 H38 1.114283
C43 H44 1.110476
C43 H45 1.108408
C46 C47 1.537373
C46 H59 1.116627
C46 C60 1.538344
C47 C48 1.535291
C47 H57 1.107231
C47 H58 1.112446
C48 C51 1.533038
C48 H50 1.112403
C48 H49 1.110552
C51 H53 1.114241
C51 C54 1.533210
C51 H52 1.110341
C54 H55 1.112653
C54 H56 1.110571
C54 C60 1.536710
C60 H62 1.107493
C60 H61 1.108693
C63 C64 1.421384
C63 C72 1.411718
C64 C65 1.401586
C64 O71 1.364695
C65 H66 1.097645
C65 C67 1.404091
C67 C69 1.402520
C67 H68 1.097659
C69 O70 1.366837
C69 C72 1.426326
O70 C111 1.414795
O71 C115 1.415599
C72 C73 1.509087
C73 C74 1.434681
C73 C100 1.436698
C74 C75 1.527820
C74 C85 1.405865
C75 C76 1.541670
C75 H80 1.108477
C75 C81 1.538221
C76 H79 1.109968
C76 H77 1.109283
C76 H78 1.104802
C81 H84 1.105942
C81 H83 1.109983
C81 H82 1.109014
C85 H86 1.101897
C85 C87 1.408813
C87 C90 1.522242
C87 C88 1.404246
C88 C100 1.412695
C88 H89 1.101155
C90 C92 1.539692
C90 H91 1.111552
C90 C96 1.536942
C92 H94 1.109356
C92 H93 1.110005
C92 H95 1.108672
C96 H97 1.110795
C96 H99 1.109835
C96 H98 1.109379
C100 C101 1.526705
C101 C103 1.541485
C101 H102 1.109057
C101 C107 1.536168
C103 H104 1.109869
C103 H105 1.106884
C103 H106 1.109310
C107 H110 1.110028
C107 H108 1.110294
C107 H109 1.109534
C111 H114 1.113459
C111 H113 1.113081
C111 H112 1.105421
C115 H117 1.112570
C115 H118 1.112817
C115 H116 1.105629

Solvation input

CPCM Dielectric -0.02148220Eh

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 -2691.43989935 Eh
Nuclear Repulsion 9371.79204464 Eh
Electronic Energy -12063.23194398 Eh
One Electron Energy -22411.53932696 Eh
Two Electron Energy 10348.30738297 Eh
Potential Energy -5293.92353791 Eh
Kinetic Energy 2602.48363856 Eh
Virial Ratio 2.03418129
MP2 Energy -2695.93124623 Eh
Dispersion correction -0.112750512 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.21988 -23.23622 3.98366
y -37.52810 34.21148 -3.31663
z 52.98879 -51.11211 1.87668
μ [Debye] 14.01255

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2691.43989935 Eh
CPCM Dielectric -0.0214822 Eh
Nuclear Repulsion 9371.79204464 Eh
MP2 Energy -2695.93124623 Eh
Dispersion correction -0.112750512 Eh

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