GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-05-c2/3x-tbubrettphos-05-c2-orcasp 3x-tbubrettphos-05-c2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3516
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H60BO6PPd
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 1.976489
Pd1 O2 2.166190
Pd1 P28 2.283702
Pd1 O7 2.220479
O2 H3 0.976403
O2 B4 1.539217
B4 O6 1.449102
B4 O7 1.531295
B4 O5 1.434202
O5 H27 0.971635
O6 H26 0.972518
O7 H8 0.976177
C9 C11 1.433394
C9 C10 1.391158
C10 C14 1.427978
C10 H21 1.098330
C11 H19 1.100992
C11 C12 1.387177
C12 C13 1.425959
C12 H20 1.102032
C13 C18 1.425021
C13 C14 1.441993
C14 C15 1.426222
C15 H24 1.101685
C15 C16 1.388078
C16 C17 1.421512
C16 H25 1.100894
C17 H22 1.100579
C17 C18 1.388357
C18 H23 1.101605
P28 C29 1.933886
P28 C42 1.954445
P28 C55 1.905393
C29 C38 1.546799
C29 C30 1.532677
C29 C34 1.533618
C30 H33 1.104116
C30 H32 1.110596
C30 H31 1.098695
C34 H35 1.106196
C34 H37 1.110740
C34 H36 1.104029
C38 H41 1.102974
C38 H39 1.110360
C38 H40 1.109846
C42 C51 1.541185
C42 C47 1.532486
C42 C43 1.538937
C43 H46 1.110136
C43 H45 1.105077
C43 H44 1.105401
C47 H48 1.106448
C47 H50 1.111008
C47 H49 1.101809
C51 H53 1.104893
C51 H52 1.104663
C51 H54 1.111346
C55 C56 1.443205
C55 C72 1.431367
C56 C57 1.401029
C56 O67 1.357085
C57 H58 1.096896
C57 C59 1.395560
C59 C61 1.398339
C59 H60 1.097294
C61 O62 1.369570
C61 C72 1.432993
O62 C63 1.413037
C63 H64 1.105698
C63 H65 1.113643
C63 H66 1.113503
O67 C68 1.419206
C68 H71 1.109600
C68 H70 1.112634
C68 H69 1.112975
C72 C73 1.510553
C73 C100 1.422518
C73 C74 1.431044
C74 C75 1.531523
C74 C85 1.404835
C75 C76 1.541891
C75 H80 1.109395
C75 C81 1.536728
C76 H77 1.103710
C76 H78 1.110168
C76 H79 1.108477
C81 H82 1.106840
C81 H83 1.109839
C81 H84 1.106792
C85 H86 1.099541
C85 C87 1.404771
C87 C88 1.400187
C87 C90 1.521198
C88 H89 1.101632
C88 C100 1.408815
C90 C92 1.539026
C90 C96 1.537066
C90 H91 1.112277
C92 H94 1.109960
C92 H95 1.109641
C92 H93 1.108570
C96 H99 1.108333
C96 H97 1.109717
C96 H98 1.109373
C100 C101 1.527163
C101 C107 1.539061
C101 C103 1.541567
C101 H102 1.106911
C103 H106 1.110027
C103 H105 1.109792
C103 H104 1.104037
C107 H109 1.106593
C107 H108 1.109392
C107 H110 1.108850

Solvation input

CPCM Dielectric -0.01904770Eh

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 -2537.09513130 Eh
Nuclear Repulsion 8334.06433809 Eh
Electronic Energy -10871.15946939 Eh
One Electron Energy -20129.84053947 Eh
Two Electron Energy 9258.68107008 Eh
Potential Energy -4985.83899020 Eh
Kinetic Energy 2448.74385890 Eh
Virial Ratio 2.03608024
MP2 Energy -2541.3021961 Eh
Dispersion correction -0.105964703 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 249.81866 -247.15967 2.65899
y -10.75972 11.36224 0.60252
z -27.36122 26.28265 -1.07857
μ [Debye] 7.45253

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2537.0951313 Eh
CPCM Dielectric -0.0190477 Eh
Nuclear Repulsion 8334.06433809 Eh
MP2 Energy -2541.3021961 Eh
Dispersion correction -0.105964703 Eh

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