GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-84-t3-boh3h2o/3w-tbuxphos-84-t3-boh3h2o-orcasp 3w-tbuxphos-84-t3-boh3h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3528
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H60BO6PPd
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 O2 2.032293
Pd1 C12 2.034409
Pd1 O4 2.147976
Pd1 P34 2.517502
O2 H3 0.979054
O4 H5 1.021955
O4 H6 0.982751
O7 H8 0.989939
O7 B9 1.402321
B9 O10 1.378448
B9 O11 1.357821
O10 H29 0.973082
O11 H30 1.024219
C12 C13 1.396622
C12 C14 1.433062
C13 C17 1.426655
C13 H24 1.100671
C14 C15 1.389089
C14 H22 1.098954
C15 H23 1.101988
C15 C16 1.423032
C16 C17 1.441616
C16 C21 1.425419
C17 C18 1.426892
C18 H27 1.101811
C18 C19 1.387205
C19 H28 1.100742
C19 C20 1.422306
C20 H25 1.100570
C20 C21 1.387509
C21 H26 1.101497
O31 H33 0.974052
O31 H32 1.010892
P34 C35 1.939134
P34 C48 1.934591
P34 C61 1.876298
C35 C36 1.539536
C35 C40 1.541583
C35 C44 1.537645
C36 H37 1.105306
C36 H38 1.111491
C36 H39 1.107463
C40 H41 1.104652
C40 H42 1.111793
C40 H43 1.105652
C44 H46 1.106068
C44 H45 1.111417
C44 H47 1.105762
C48 C53 1.537779
C48 C49 1.538834
C48 C57 1.539355
C49 H50 1.108372
C49 H51 1.111200
C49 H52 1.106521
C53 H56 1.105986
C53 H55 1.105411
C53 H54 1.111122
C57 H59 1.103699
C57 H58 1.110615
C57 H60 1.107797
C61 C107 1.416855
C61 C62 1.428025
C62 C101 1.416464
C62 C63 1.503404
C63 C64 1.423830
C63 C90 1.421928
C64 C80 1.529883
C64 C65 1.411479
C65 H79 1.099780
C65 C66 1.406785
C66 C67 1.522654
C66 C77 1.405101
C67 H72 1.111251
C67 C73 1.531345
C67 C68 1.540811
C68 H70 1.108161
C68 H69 1.109369
C68 H71 1.110213
C73 H74 1.110378
C73 H76 1.108437
C73 H75 1.107943
C77 H78 1.100899
C77 C90 1.404449
C80 C81 1.536716
C80 C86 1.542212
C80 H85 1.108956
C81 H84 1.108748
C81 H83 1.105778
C81 H82 1.109696
C86 H87 1.109581
C86 H89 1.105957
C86 H88 1.109836
C90 C91 1.524495
C91 H100 1.108441
C91 C92 1.540605
C91 C96 1.533159
C92 H93 1.109605
C92 H95 1.107914
C92 H94 1.109925
C96 H99 1.106755
C96 H98 1.108842
C96 H97 1.109978
C101 H102 1.100152
C101 C103 1.397872
C103 C105 1.400133
C103 H104 1.100503
C105 C107 1.399324
C105 H106 1.100419
C107 H108 1.094326

Solvation input

CPCM Dielectric -0.01765699Eh

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 -2461.16135837 Eh
Nuclear Repulsion 7954.72637112 Eh
Electronic Energy -10415.88772949 Eh
One Electron Energy -19269.76854315 Eh
Two Electron Energy 8853.88081366 Eh
Potential Energy -4834.30700218 Eh
Kinetic Energy 2373.14564381 Eh
Virial Ratio 2.03708821
MP2 Energy -2465.24089135 Eh
Dispersion correction -0.104513057 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 43.48025 -41.05647 2.42378
y 84.78179 -83.31719 1.46460
z -4.44531 4.94256 0.49725
μ [Debye] 7.30829

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2461.16135837 Eh
CPCM Dielectric -0.01765699 Eh
Nuclear Repulsion 7954.72637112 Eh
MP2 Energy -2465.24089135 Eh
Dispersion correction -0.104513057 Eh

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