GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-64-ts-t3ob-t4ob/3y-me4tbuxphos-64-ts-t3ob-t4ob-orcasp 3y-me4tbuxphos-64-ts-t3ob-t4ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3330
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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 C5 2.214378
Pd1 O22 2.012453
Pd1 H3 1.957794
Pd1 O2 2.121229
Pd1 P28 2.364023
O2 H3 1.285500
O2 H4 0.984430
H3 C5 1.367219
C5 C7 1.432656
C5 C6 1.397869
C6 C10 1.424244
C6 H17 1.101988
C7 C8 1.384143
C7 H15 1.099005
C8 H16 1.101939
C8 C9 1.428737
C9 C10 1.442991
C9 C14 1.424221
C10 C11 1.425910
C11 C12 1.387312
C11 H20 1.101450
C12 H21 1.100667
C12 C13 1.421449
C13 H18 1.100786
C13 C14 1.388346
C14 H19 1.101401
O22 B23 1.350849
B23 O24 1.396805
B23 O26 1.395336
O24 H25 0.973789
O26 H27 0.973913
P28 C29 1.971614
P28 C102 1.934017
P28 C42 1.905843
C29 C34 1.537090
C29 C30 1.543416
C29 C38 1.549718
C30 H31 1.103622
C30 H33 1.110331
C30 H32 1.105342
C34 H37 1.107111
C34 H36 1.111086
C34 H35 1.106178
C38 H41 1.103740
C38 H39 1.111313
C38 H40 1.106622
C42 C97 1.425658
C42 C43 1.435078
C43 C82 1.425304
C43 C44 1.506847
C44 C45 1.430861
C44 C71 1.427039
C45 C46 1.533410
C45 C56 1.409285
C46 C47 1.538752
C46 H55 1.107676
C46 C51 1.540504
C47 H49 1.109746
C47 H48 1.107598
C47 H50 1.108700
C51 H54 1.109466
C51 H52 1.110043
C51 H53 1.104634
C56 H57 1.100366
C56 C58 1.404847
C58 C69 1.403430
C58 C59 1.521185
C59 C64 1.539004
C59 C60 1.537739
C59 H68 1.112259
C60 H61 1.109957
C60 H62 1.109353
C60 H63 1.108471
C64 H65 1.109896
C64 H67 1.108250
C64 H66 1.109406
C69 H70 1.099696
C69 C71 1.408607
C71 C72 1.530227
C72 C78 1.534443
C72 H73 1.105060
C72 C74 1.539858
C74 H76 1.109603
C74 H75 1.104249
C74 H77 1.109191
C78 H81 1.105198
C78 H79 1.110647
C78 H80 1.108924
C82 C87 1.418697
C82 C83 1.515336
C83 H85 1.108679
C83 H84 1.101700
C83 H86 1.109774
C87 C88 1.509360
C87 C92 1.410470
C88 H91 1.107656
C88 H90 1.103574
C88 H89 1.111925
C92 C97 1.421611
C92 C93 1.511236
C93 H95 1.102741
C93 H94 1.109850
C93 H96 1.110529
C97 C98 1.501448
C98 H99 1.111822
C98 H100 1.092128
C98 H101 1.106889
C102 C111 1.539227
C102 C103 1.535840
C102 C107 1.539364
C103 H105 1.104248
C103 H104 1.111045
C103 H106 1.105597
C107 H110 1.106491
C107 H108 1.103206
C107 H109 1.110905
C111 H114 1.108620
C111 H113 1.111058
C111 H112 1.106212

Solvation input

CPCM Dielectric -0.01634808Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2465.27872223 Eh
Nuclear Repulsion 8346.26038347 Eh
Electronic Energy -10811.53910571 Eh
One Electron Energy -20052.39786657 Eh
Two Electron Energy 9240.85876086 Eh
Potential Energy -4842.25295162 Eh
Kinetic Energy 2376.97422938 Eh
Virial Ratio 2.03714996
MP2 Energy -2469.44985512 Eh
Dispersion correction -0.111032690 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 92.11151 -89.55834 2.55317
y 54.94575 -54.53739 0.40836
z -24.38655 24.32300 -0.06355
μ [Debye] 6.57411

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2465.27872223 Eh
CPCM Dielectric -0.01634808 Eh
Nuclear Repulsion 8346.26038347 Eh
MP2 Energy -2469.44985512 Eh
Dispersion correction -0.111032690 Eh

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