GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-40-ts-t2-p1 3k-tbujohnphos-40-ts-t2-p1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1020
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C50H65BO4P2Pd
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 2.037533
Pd1 C9 1.999006
O2 H3 0.978098
O4 H6 0.977947
O4 B7 1.384674
O5 H26 0.979642
O5 B7 1.370205
B7 O8 1.376087
O8 H27 0.973579
C9 C11 1.427924
C9 C10 1.393248
C10 C14 1.425890
C10 H21 1.097668
C11 C12 1.388553
C11 H19 1.097421
C12 C13 1.424324
C12 H20 1.102278
C13 C14 1.441276
C13 C18 1.425004
C14 C15 1.427460
C15 H24 1.102210
C15 C16 1.387484
C16 H25 1.101032
C16 C17 1.422770
C17 C18 1.387849
C17 H22 1.100745
C18 H23 1.101696
P28 C39 1.939330
P28 C29 1.935670
P28 C49 1.895828
C29 C30 1.538954
C29 C34 1.537455
C29 C38 1.537866
C30 H31 1.111402
C30 H33 1.103706
C30 H32 1.104571
C34 H35 1.111276
C34 H36 1.107954
C34 H37 1.106652
C38 H113 1.104212
C38 H114 1.101137
C38 H112 1.111389
C39 C44 1.540649
C39 C40 1.534762
C39 C48 1.540362
C40 H42 1.103099
C40 H43 1.111576
C40 H41 1.105829
C44 H46 1.106725
C44 H47 1.111545
C44 H45 1.108428
C48 H117 1.108311
C48 H116 1.108770
C48 H115 1.111359
C49 C50 1.428220
C49 C68 1.419406
C50 C51 1.491939
C50 C62 1.417476
C51 C60 1.411874
C51 C52 1.410416
C52 H59 1.099180
C52 C53 1.403122
C53 H54 1.100636
C53 C55 1.403379
C55 C57 1.404340
C55 H56 1.100439
C57 H58 1.100607
C57 C60 1.401952
C60 H61 1.100630
C62 H63 1.100727
C62 C64 1.398466
C64 H65 1.100453
C64 C66 1.402790
C66 H67 1.100679
C66 C68 1.401642
C68 H69 1.104215
P70 C71 1.961372
P70 C81 1.928742
P70 C91 1.887056
C71 C72 1.537222
C71 C73 1.534401
C71 C77 1.540366
C72 H122 1.105420
C72 H121 1.111387
C72 H123 1.105756
C73 H76 1.112284
C73 H74 1.105417
C73 H75 1.107044
C77 H79 1.107268
C77 H80 1.111303
C77 H78 1.110907
C81 C83 1.537641
C81 C82 1.540729
C81 C87 1.534455
C82 H118 1.103970
C82 H119 1.110696
C82 H120 1.105830
C83 H85 1.111012
C83 H84 1.110279
C83 H86 1.102409
C87 H90 1.111320
C87 H89 1.101181
C87 H88 1.106526
C91 C92 1.427353
C91 C110 1.418228
C92 C104 1.417017
C92 C93 1.497695
C93 C94 1.410472
C93 C102 1.411040
C94 C95 1.403014
C94 H101 1.100284
C95 C97 1.403508
C95 H96 1.100669
C97 H98 1.100504
C97 C99 1.403717
C99 H100 1.100724
C99 C102 1.403174
C102 H103 1.098799
C104 H105 1.100793
C104 C106 1.398127
C106 H107 1.100287
C106 C108 1.398555
C108 H109 1.099299
C108 C110 1.396812
C110 H111 1.093855

Solvation input

CPCM Dielectric -0.02149637Eh

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 -3072.89072762 Eh
Nuclear Repulsion 10253.47524745 Eh
Electronic Energy -13326.36597507 Eh
One Electron Energy -24692.83807945 Eh
Two Electron Energy 11366.47210439 Eh
Potential Energy -6056.13027326 Eh
Kinetic Energy 2983.23954565 Eh
Virial Ratio 2.03005162
MP2 Energy -3077.58874519 Eh
Dispersion correction -0.128780015 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.98988 -8.56538 -0.57550
y 48.10567 -46.88187 1.22379
z -50.57902 48.76570 -1.81332
μ [Debye] 5.74975

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3072.89072762 Eh
CPCM Dielectric -0.02149637 Eh
Nuclear Repulsion 10253.47524745 Eh
MP2 Energy -3077.58874519 Eh
Dispersion correction -0.128780015 Eh

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