GENERAL INFO

Title: /3s-brettphos/3s-brettphos-02-ts-rxt-c1/3s-brettphos-02-ts-rxt-c1-orcasp 3s-brettphos-02-ts-rxt-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3922
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 2.119393
Pd1 O7 1.994007
Pd1 P28 2.247320
O2 B5 1.560587
O2 H4 0.976831
O3 B5 1.440217
O3 H27 0.972010
B5 O6 1.461172
B5 C9 1.642761
O6 H26 0.974512
O7 H8 0.981908
C9 C11 1.435474
C9 C10 1.402892
C10 C14 1.428279
C10 H21 1.102342
C11 C12 1.384540
C11 H19 1.101079
C12 H20 1.102422
C12 C13 1.429661
C13 C14 1.441843
C13 C18 1.424982
C14 C15 1.426194
C15 H24 1.101472
C15 C16 1.388051
C16 C17 1.421076
C16 H25 1.100677
C17 H22 1.100771
C17 C18 1.388684
C18 H23 1.101641
P28 C29 1.873416
P28 C46 1.894538
P28 C63 1.874549
C29 C43 1.538437
C29 H42 1.108835
C29 C30 1.538582
C30 H41 1.110023
C30 H40 1.108196
C30 C31 1.534286
C31 H32 1.110586
C31 C34 1.533170
C31 H33 1.114119
C34 H36 1.112615
C34 C37 1.534039
C34 H35 1.110569
C37 C43 1.534982
C37 H38 1.114554
C37 H39 1.110649
C43 H45 1.109160
C43 H44 1.108951
C46 C47 1.540291
C46 H59 1.113235
C46 C60 1.538521
C47 C48 1.536865
C47 H58 1.106490
C47 H57 1.108541
C48 H50 1.108977
C48 C51 1.532266
C48 H49 1.110459
C51 H52 1.110440
C51 H53 1.114377
C51 C54 1.532510
C54 H56 1.110382
C54 C60 1.533549
C54 H55 1.112436
C60 H62 1.106978
C60 H61 1.110887
C63 C64 1.417745
C63 C109 1.429964
C64 C103 1.428396
C64 C65 1.500602
C65 C92 1.418743
C65 C66 1.426351
C66 C67 1.531154
C66 C77 1.406885
C67 C72 1.542658
C67 H76 1.109503
C67 C68 1.536952
C68 H71 1.107517
C68 H69 1.109033
C68 H70 1.110016
C72 H73 1.109624
C72 H75 1.104459
C72 H74 1.110254
C77 C79 1.408999
C77 H78 1.101998
C79 C80 1.523792
C79 C90 1.402506
C80 C86 1.533435
C80 H85 1.112762
C80 C81 1.541045
C81 H83 1.109364
C81 H82 1.109677
C81 H84 1.111123
C86 H89 1.108277
C86 H87 1.108561
C86 H88 1.109856
C90 C92 1.407994
C90 H91 1.099738
C92 C93 1.527076
C93 C95 1.534694
C93 H94 1.109910
C93 C99 1.542006
C95 H96 1.105876
C95 H98 1.109402
C95 H97 1.110490
C99 H102 1.109819
C99 H100 1.105577
C99 H101 1.110236
C103 C105 1.399139
C103 O104 1.367557
O104 C111 1.414406
C105 H108 1.097409
C105 C106 1.400495
C106 H107 1.097127
C106 C109 1.400085
C109 O110 1.365337
O110 C115 1.414368
C111 H112 1.105533
C111 H114 1.113174
C111 H113 1.113368
C115 H117 1.112797
C115 H118 1.112428
C115 H116 1.106028

Solvation input

CPCM Dielectric -0.02038271Eh

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 -2691.42294972 Eh
Nuclear Repulsion 9465.84878920 Eh
Electronic Energy -12157.27173892 Eh
One Electron Energy -22599.12481796 Eh
Two Electron Energy 10441.85307903 Eh
Potential Energy -5293.94033766 Eh
Kinetic Energy 2602.51738794 Eh
Virial Ratio 2.03416137
MP2 Energy -2695.9138671 Eh
Dispersion correction -0.113958101 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 65.49754 -63.35900 2.13854
y -27.01900 25.08363 -1.93538
z 89.39141 -85.94953 3.44188
μ [Debye] 11.41422

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2691.42294972 Eh
CPCM Dielectric -0.02038271 Eh
Nuclear Repulsion 9465.8487892 Eh
MP2 Energy -2695.9138671 Eh
Dispersion correction -0.113958101 Eh

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