GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-62-t3ob-h2o/3y-me4tbuxphos-62-t3ob-h2o-orcasp 3y-me4tbuxphos-62-t3ob-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3334
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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 C11 2.030885
Pd1 O2 2.058857
Pd1 O6 2.211651
O2 B3 1.342399
B3 O5 1.394556
B3 O4 1.418455
O4 H28 0.974648
O5 H29 0.973554
O6 H7 0.978045
O6 H30 1.020561
O8 H10 1.004546
O8 H9 0.974687
C11 C12 1.394032
C11 C13 1.431287
C12 H23 1.098499
C12 C16 1.426241
C13 H21 1.100890
C13 C14 1.390238
C14 H22 1.102289
C14 C15 1.421933
C15 C20 1.426039
C15 C16 1.441945
C16 C17 1.427272
C17 H26 1.100396
C17 C18 1.386958
C18 C19 1.422550
C18 H27 1.100975
C19 C20 1.387278
C19 H24 1.100728
C20 H25 1.101806
P31 C105 1.942788
P31 C32 1.971102
P31 C45 1.896421
C32 C37 1.545787
C32 C33 1.537254
C32 C41 1.544653
C33 H34 1.111516
C33 H36 1.106945
C33 H35 1.108466
C37 H38 1.110479
C37 H40 1.107548
C37 H39 1.101245
C41 H42 1.110665
C41 H44 1.106473
C41 H43 1.103390
C45 C66 1.434275
C45 C46 1.425673
C46 C51 1.419725
C46 C47 1.500366
C47 H49 1.091245
C47 H50 1.107079
C47 H48 1.112297
C51 C52 1.511523
C51 C56 1.410556
C52 H55 1.109633
C52 H53 1.102855
C52 H54 1.110868
C56 C57 1.418844
C56 C62 1.509766
C57 C66 1.429240
C57 C58 1.515586
C58 H59 1.110097
C58 H60 1.100779
C58 H61 1.109286
C62 H63 1.103561
C62 H65 1.111833
C62 H64 1.107719
C66 C67 1.513623
C67 C94 1.430015
C67 C68 1.424474
C68 C79 1.407889
C68 C69 1.527620
C69 H78 1.106615
C69 C74 1.539495
C69 C70 1.537164
C70 H72 1.109979
C70 H73 1.107703
C70 H71 1.109416
C74 H76 1.106796
C74 H75 1.110231
C74 H77 1.109905
C79 C81 1.402110
C79 H80 1.098618
C81 C92 1.407647
C81 C82 1.525078
C82 H87 1.113949
C82 C88 1.540933
C82 C83 1.531296
C83 H86 1.108337
C83 H85 1.107703
C83 H84 1.110222
C88 H89 1.110307
C88 H90 1.109385
C88 H91 1.107491
C92 C94 1.402869
C92 H93 1.099420
C94 C95 1.527622
C95 H96 1.105390
C95 C97 1.536850
C95 C101 1.539346
C97 H98 1.109683
C97 H100 1.109468
C97 H99 1.109565
C101 H102 1.105368
C101 H104 1.109850
C101 H103 1.109693
C105 C106 1.537224
C105 C110 1.540418
C105 C114 1.539269
C106 H107 1.104026
C106 H109 1.111489
C106 H108 1.105565
C110 H111 1.107350
C110 H112 1.104475
C110 H113 1.110610
C114 H115 1.108043
C114 H116 1.102564
C114 H117 1.111200

Solvation input

CPCM Dielectric -0.01746329Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2541.56359337 Eh
Nuclear Repulsion 8792.61303496 Eh
Electronic Energy -11334.17662833 Eh
One Electron Energy -21050.82026854 Eh
Two Electron Energy 9716.64364021 Eh
Potential Energy -4994.69069420 Eh
Kinetic Energy 2453.12710083 Eh
Virial Ratio 2.03605051
MP2 Energy -2545.85710906 Eh
Dispersion correction -0.115418818 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -66.33606 63.67467 -2.66140
y -110.57887 110.72674 0.14787
z 8.58184 -9.30718 -0.72533
μ [Debye] 7.02154

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2541.56359337 Eh
CPCM Dielectric -0.01746329 Eh
Nuclear Repulsion 8792.61303496 Eh
MP2 Energy -2545.85710906 Eh
Dispersion correction -0.115418818 Eh

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