GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-67-t4ob-h2o/3y-me4tbuxphos-67-t4ob-h2o-orcasp 3y-me4tbuxphos-67-t4ob-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3324
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 O25 2.052403
Pd1 O24 2.210368
Pd1 O2 2.033173
Pd1 P31 2.279807
O2 H4 0.981129
H3 C5 1.100579
C5 C7 1.422236
C5 C6 1.387694
C6 H17 1.101395
C6 C10 1.427141
C7 H15 1.100842
C7 C8 1.386553
C8 H16 1.099107
C8 C9 1.425506
C9 C14 1.425536
C9 C10 1.443281
C10 C11 1.426584
C11 H20 1.101353
C11 C12 1.387287
C12 H21 1.100602
C12 C13 1.422293
C13 H18 1.100607
C13 C14 1.386928
C14 H19 1.100066
H22 O24 1.007059
H23 O24 0.997778
O25 B26 1.339346
B26 O28 1.419652
B26 O29 1.392535
H27 O28 0.974322
O29 H30 0.973441
P31 C32 1.970939
P31 C105 1.935974
P31 C45 1.906304
C32 C33 1.536552
C32 C41 1.543562
C32 C37 1.548747
C33 H34 1.111010
C33 H35 1.106387
C33 H36 1.106819
C37 H40 1.106789
C37 H39 1.103286
C37 H38 1.111247
C41 H42 1.103915
C41 H43 1.105807
C41 H44 1.110117
C45 C66 1.437732
C45 C46 1.429189
C46 C51 1.419104
C46 C47 1.504656
C47 H50 1.106590
C47 H48 1.110875
C47 H49 1.092418
C51 C52 1.512415
C51 C56 1.409872
C52 H55 1.109180
C52 H53 1.109968
C52 H54 1.101936
C56 C57 1.415565
C56 C62 1.506864
C57 C66 1.425708
C57 C58 1.514524
C58 H59 1.109293
C58 H60 1.109845
C58 H61 1.101764
C62 H63 1.106024
C62 H64 1.112772
C62 H65 1.103082
C66 C67 1.508154
C67 C68 1.430919
C67 C94 1.427083
C68 C69 1.533162
C68 C79 1.409161
C69 C70 1.538956
C69 H78 1.107565
C69 C74 1.539972
C70 H72 1.109739
C70 H71 1.108860
C70 H73 1.107866
C74 H75 1.109626
C74 H77 1.105003
C74 H76 1.110140
C79 H80 1.099874
C79 C81 1.403548
C81 C92 1.402640
C81 C82 1.520848
C82 C87 1.535072
C82 C83 1.540877
C82 H91 1.112284
C83 H84 1.108080
C83 H86 1.109859
C83 H85 1.110530
C87 H88 1.109885
C87 H90 1.108596
C87 H89 1.109121
C92 H93 1.099050
C92 C94 1.406867
C94 C95 1.530233
C95 C101 1.538806
C95 H96 1.106065
C95 C97 1.534958
C97 H100 1.105196
C97 H98 1.110326
C97 H99 1.108218
C101 H102 1.110153
C101 H104 1.109908
C101 H103 1.103173
C105 C110 1.536397
C105 C106 1.539794
C105 C114 1.540096
C106 H108 1.106297
C106 H107 1.110924
C106 H109 1.104069
C110 H112 1.111296
C110 H111 1.104210
C110 H113 1.103766
C114 H117 1.105687
C114 H115 1.108098
C114 H116 1.111517

Solvation input

CPCM Dielectric -0.01624509Eh

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 -2541.59522328 Eh
Nuclear Repulsion 8677.16207008 Eh
Electronic Energy -11218.75729337 Eh
One Electron Energy -20818.33103005 Eh
Two Electron Energy 9599.57373668 Eh
Potential Energy -4994.62068259 Eh
Kinetic Energy 2453.02545931 Eh
Virial Ratio 2.03610634
MP2 Energy -2545.8813094 Eh
Dispersion correction -0.113751315 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -113.47455 111.86638 -1.60817
y 114.10463 -113.64906 0.45556
z -100.99470 99.03021 -1.96449
μ [Debye] 6.55615

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2541.59522328 Eh
CPCM Dielectric -0.01624509 Eh
Nuclear Repulsion 8677.16207008 Eh
MP2 Energy -2545.8813094 Eh
Dispersion correction -0.113751315 Eh

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