GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-23-ts-c5-c6 3q-adjohnphos-23-ts-c5-c6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/725
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H52BO5PPd
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 P31 2.298805
Pd1 O27 2.041641
Pd1 O2 2.120070
Pd1 C10 2.181615
O2 H3 0.991896
O2 B4 1.528208
B4 O7 1.552201
B4 O6 1.445817
B4 O5 1.424294
O5 H29 0.971671
O6 H30 0.972840
O7 H8 1.324503
O7 H9 0.975962
H8 C10 1.347945
C10 C12 1.435056
C10 C11 1.406543
C11 H22 1.102613
C11 C15 1.422708
C12 H20 1.099325
C12 C13 1.384091
C13 H21 1.101666
C13 C14 1.427696
C14 C15 1.444518
C14 C19 1.424266
C15 C16 1.427011
C16 C17 1.386642
C16 H25 1.101296
C17 C18 1.422087
C17 H26 1.100440
C18 H23 1.100725
C18 C19 1.388437
C19 H24 1.101304
O27 H28 0.980049
P31 C78 1.924205
P31 C32 1.879691
P31 C53 1.943290
C32 C33 1.413349
C32 C41 1.434369
C33 H34 1.092554
C33 C35 1.400012
C35 H36 1.100318
C35 C37 1.398209
C37 H40 1.100413
C37 C38 1.397906
C38 H39 1.100013
C38 C41 1.417470
C41 C42 1.494783
C42 C51 1.407986
C42 C43 1.417112
C43 C45 1.401086
C43 H44 1.100803
C45 H46 1.100777
C45 C47 1.404496
C47 H50 1.100767
C47 C48 1.402656
C48 H49 1.101678
C48 C51 1.403230
C51 H52 1.099059
C53 C54 1.560494
C53 C72 1.551311
C53 C75 1.551090
C54 H55 1.104661
C54 C57 1.541604
C54 H56 1.111367
C57 H58 1.110622
C57 C69 1.537412
C57 C59 1.538698
C59 C61 1.538849
C59 H68 1.111321
C59 H60 1.111395
C61 C72 1.545768
C61 H62 1.111103
C61 C63 1.539843
C63 H66 1.112089
C63 C64 1.538858
C63 H67 1.111248
C64 C69 1.537358
C64 C75 1.541469
C64 H65 1.110938
C69 H71 1.111573
C69 H70 1.110551
C72 H73 1.106628
C72 H74 1.108293
C75 H76 1.101712
C75 H77 1.104787
C78 C100 1.549230
C78 C97 1.549863
C78 C79 1.548924
C79 H80 1.108457
C79 H81 1.109304
C79 C82 1.545380
C82 C94 1.539715
C82 C84 1.540188
C82 H83 1.111209
C84 H85 1.111966
C84 C86 1.539799
C84 H93 1.111469
C86 H87 1.110862
C86 C97 1.542841
C86 C88 1.538015
C88 C89 1.537069
C88 H92 1.111656
C88 H91 1.110646
C89 H90 1.110813
C89 C100 1.540147
C89 C94 1.539659
C94 H96 1.111434
C94 H95 1.111507
C97 H99 1.109325
C97 H98 1.106419
C100 H102 1.106380
C100 H101 1.102086

Solvation input

CPCM Dielectric -0.01734102Eh

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 -2495.32703198 Eh
Nuclear Repulsion 8153.64649230 Eh
Electronic Energy -10648.97352428 Eh
One Electron Energy -19711.35137785 Eh
Two Electron Energy 9062.37785357 Eh
Potential Energy -4902.47003601 Eh
Kinetic Energy 2407.14300403 Eh
Virial Ratio 2.03663431
MP2 Energy -2499.43889514 Eh
Dispersion correction -0.106611353 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -100.58701 97.52145 -3.06557
y 74.30095 -73.25612 1.04482
z 45.14375 -43.36957 1.77418
μ [Debye] 9.38646

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2495.32703198 Eh
CPCM Dielectric -0.01734102 Eh
Nuclear Repulsion 8153.6464923 Eh
MP2 Energy -2499.43889514 Eh
Dispersion correction -0.106611353 Eh

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