GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-61-t3ob-2h2o/3x-tbubrettphos-61-t3ob-2h2o-orcasp 3x-tbubrettphos-61-t3ob-2h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3456
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H64BO8PPd
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 C12 2.020918
Pd1 O7 2.169466
Pd1 O2 2.073897
Pd1 P34 2.519062
O2 B4 1.352811
H3 O5 0.973781
B4 O31 1.393265
B4 O6 1.392851
O5 H33 1.022855
O6 H30 0.973272
O7 H10 1.019938
O7 H8 0.983445
O9 H11 0.978538
O9 H29 1.025149
C12 C13 1.394533
C12 C14 1.430762
C13 H24 1.099475
C13 C17 1.430644
C14 H22 1.097855
C14 C15 1.387703
C15 H23 1.102382
C15 C16 1.425026
C16 C17 1.440854
C16 C21 1.425076
C17 C18 1.426429
C18 H27 1.101639
C18 C19 1.387649
C19 H28 1.100843
C19 C20 1.421653
C20 H25 1.100659
C20 C21 1.387908
C21 H26 1.101628
O31 H32 0.976358
P34 C104 1.940893
P34 C35 1.933072
P34 C48 1.894940
C35 C44 1.535290
C35 C36 1.536559
C35 C40 1.540828
C36 H39 1.110811
C36 H38 1.103584
C36 H37 1.108274
C40 H41 1.106758
C40 H43 1.106680
C40 H42 1.110957
C44 H45 1.103515
C44 H46 1.111480
C44 H47 1.107174
C48 C49 1.431165
C48 C65 1.427423
C49 C55 1.401677
C49 O50 1.362721
O50 C51 1.412627
C51 H54 1.106618
C51 H52 1.112812
C51 H53 1.112580
C55 H56 1.096998
C55 C57 1.398045
C57 C58 1.398529
C57 H64 1.097345
C58 O59 1.368659
C58 C65 1.429594
O59 C60 1.413386
C60 H63 1.113264
C60 H62 1.113757
C60 H61 1.105732
C65 C66 1.505852
C66 C93 1.425661
C66 C67 1.424642
C67 C78 1.404923
C67 C68 1.525725
C68 H77 1.109289
C68 C73 1.542407
C68 C69 1.532011
C69 H70 1.103303
C69 H71 1.109081
C69 H72 1.109706
C73 H75 1.109793
C73 H74 1.104389
C73 H76 1.110064
C78 C80 1.404158
C78 H79 1.100921
C80 C81 1.523007
C80 C91 1.406572
C81 C86 1.530990
C81 H90 1.111755
C81 C82 1.540719
C82 H83 1.108082
C82 H85 1.109422
C82 H84 1.110206
C86 H88 1.107896
C86 H87 1.107813
C86 H89 1.110467
C91 C93 1.411142
C91 H92 1.099577
C93 C94 1.530257
C94 C100 1.542640
C94 C96 1.536823
C94 H95 1.108486
C96 H98 1.108878
C96 H97 1.109986
C96 H99 1.105796
C100 H101 1.104432
C100 H102 1.110209
C100 H103 1.109566
C104 C105 1.538357
C104 C109 1.543482
C104 C113 1.537537
C105 H106 1.106544
C105 H107 1.107207
C105 H108 1.111741
C109 H112 1.112162
C109 H111 1.106323
C109 H110 1.103475
C113 H116 1.098709
C113 H114 1.111518
C113 H115 1.105870

Solvation input

CPCM Dielectric -0.01813121Eh

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 -2689.59155447 Eh
Nuclear Repulsion 9174.99441930 Eh
Electronic Energy -11864.58597377 Eh
One Electron Energy -22022.41846558 Eh
Two Electron Energy 10157.83249181 Eh
Potential Energy -5290.53983294 Eh
Kinetic Energy 2600.94827847 Eh
Virial Ratio 2.03408114
MP2 Energy -2694.0420835 Eh
Dispersion correction -0.112477385 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -50.98330 47.61617 -3.36713
y 93.01206 -91.04338 1.96869
z -1.95913 2.55215 0.59301
μ [Debye] 10.02802

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2689.59155447 Eh
CPCM Dielectric -0.01813121 Eh
Nuclear Repulsion 9174.9944193 Eh
MP2 Energy -2694.0420835 Eh
Dispersion correction -0.112477385 Eh

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