GENERAL INFO

Title: /3s-brettphos/3s-brettphos-03-c1/3s-brettphos-03-c1-orcasp 3s-brettphos-03-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3920
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 O2 2.032697
Pd1 P28 2.284718
Pd1 O4 2.118894
Pd1 C10 2.352507
Pd1 C9 2.292997
O2 H3 0.979988
O4 B7 1.574706
O4 H6 0.978936
O5 B7 1.450454
O5 H27 0.973057
B7 C9 1.652793
B7 O8 1.438382
O8 H26 0.971419
C9 C11 1.442567
C9 C10 1.421451
C10 H21 1.104297
C10 C14 1.446485
C11 C12 1.375949
C11 H19 1.101115
C12 H20 1.102451
C12 C13 1.438320
C13 C18 1.420829
C13 C14 1.437498
C14 C15 1.418810
C15 C16 1.392761
C15 H24 1.101227
C16 C17 1.416030
C16 H25 1.100562
C17 H22 1.100414
C17 C18 1.392168
C18 H23 1.101465
P28 C46 1.884428
P28 C29 1.871066
P28 C63 1.871364
C29 C30 1.537827
C29 C43 1.534903
C29 H42 1.113752
C30 C31 1.535706
C30 H40 1.108364
C30 H41 1.110355
C31 H32 1.110492
C31 H33 1.113539
C31 C34 1.532556
C34 C37 1.532899
C34 H35 1.110541
C34 H36 1.111209
C37 H38 1.114075
C37 C43 1.534517
C37 H39 1.110611
C43 H45 1.107513
C43 H44 1.105225
C46 C60 1.548075
C46 H59 1.107295
C46 C47 1.538196
C47 H58 1.110482
C47 H57 1.103161
C47 C48 1.536254
C48 C51 1.530781
C48 H50 1.110945
C48 H49 1.110597
C51 H52 1.110536
C51 H53 1.113811
C51 C54 1.531701
C54 C60 1.533729
C54 H56 1.109857
C54 H55 1.113597
C60 H61 1.112298
C60 H62 1.109496
C63 C80 1.414472
C63 C64 1.431168
C64 C65 1.399070
C64 O75 1.366792
C65 C67 1.400137
C65 H66 1.097164
C67 H68 1.097401
C67 C69 1.398649
C69 O70 1.370052
C69 C80 1.429158
O70 C71 1.413046
C71 H74 1.105713
C71 H73 1.113740
C71 H72 1.113570
O75 C76 1.414346
C76 H78 1.111466
C76 H79 1.105384
C76 H77 1.112836
C80 C81 1.500241
C81 C108 1.419606
C81 C82 1.422950
C82 C83 1.527256
C82 C93 1.405113
C83 H88 1.111004
C83 C89 1.536379
C83 C84 1.540367
C84 H86 1.110776
C84 H85 1.105415
C84 H87 1.109284
C89 H91 1.109061
C89 H90 1.110006
C89 H92 1.108867
C93 C95 1.406937
C93 H94 1.100894
C95 C96 1.403020
C95 C98 1.522670
C96 H97 1.101880
C96 C108 1.408118
C98 C104 1.538992
C98 C100 1.537176
C98 H99 1.112224
C100 H103 1.109905
C100 H101 1.109353
C100 H102 1.107663
C104 H107 1.109628
C104 H106 1.109905
C104 H105 1.108299
C108 C109 1.527102
C109 C115 1.537614
C109 H110 1.110316
C109 C111 1.539854
C111 H112 1.105899
C111 H114 1.110225
C111 H113 1.109640
C115 H118 1.109298
C115 H116 1.108604
C115 H117 1.109286

Solvation input

CPCM Dielectric -0.02084035Eh

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 -2691.43039268 Eh
Nuclear Repulsion 9395.89930242 Eh
Electronic Energy -12087.32969510 Eh
One Electron Energy -22458.68669511 Eh
Two Electron Energy 10371.35700001 Eh
Potential Energy -5293.86438408 Eh
Kinetic Energy 2602.43399140 Eh
Virial Ratio 2.03419737
MP2 Energy -2695.92751349 Eh
Dispersion correction -0.113419920 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 193.18898 -191.88421 1.30477
y 112.35666 -109.22823 3.12843
z 63.71030 -64.49262 -0.78232
μ [Debye] 8.84220

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2691.43039268 Eh
CPCM Dielectric -0.02084035 Eh
Nuclear Repulsion 9395.89930242 Eh
MP2 Energy -2695.92751349 Eh
Dispersion correction -0.113419920 Eh

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