GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-06-c2-h2o/3y-me4tbuxphos-06-c2-h2o-orcasp 3y-me4tbuxphos-06-c2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3394
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 O2 2.127520
Pd1 C12 1.990046
Pd1 P31 2.316225
O2 H3 1.007089
O2 B4 1.523323
B4 O7 1.501867
B4 O6 1.485100
B4 O5 1.437769
O5 H29 0.972442
O6 H30 0.973044
O7 H8 0.981346
O9 H11 0.999513
O9 H10 0.978460
C12 C13 1.389288
C12 C14 1.435973
C13 C17 1.428816
C13 H24 1.096917
C14 H22 1.099058
C14 C15 1.389571
C15 H23 1.102543
C15 C16 1.426119
C16 C21 1.424533
C16 C17 1.441049
C17 C18 1.426328
C18 C19 1.387477
C18 H27 1.101658
C19 H28 1.100789
C19 C20 1.421393
C20 C21 1.387817
C20 H25 1.100548
C21 H26 1.101554
P31 C32 1.970260
P31 C45 1.937599
P31 C58 1.910190
C32 C41 1.544485
C32 C37 1.543388
C32 C33 1.537013
C33 H35 1.110888
C33 H34 1.106846
C33 H36 1.107203
C37 H39 1.103356
C37 H40 1.110289
C37 H38 1.105886
C41 H44 1.106660
C41 H42 1.111228
C41 H43 1.107789
C45 C50 1.536793
C45 C54 1.539038
C45 C46 1.538850
C46 H48 1.106761
C46 H47 1.101562
C46 H49 1.110413
C50 H53 1.104131
C50 H51 1.110703
C50 H52 1.104796
C54 H55 1.110587
C54 H57 1.107987
C54 H56 1.102284
C58 C113 1.426482
C58 C59 1.435726
C59 C98 1.425565
C59 C60 1.507594
C60 C61 1.430558
C60 C87 1.428253
C61 C62 1.409598
C61 C77 1.531417
C62 H76 1.100758
C62 C63 1.402230
C63 C64 1.520113
C63 C74 1.403832
C64 C65 1.539106
C64 C70 1.536284
C64 H69 1.111923
C65 H66 1.109661
C65 H68 1.110202
C65 H67 1.108886
C70 H71 1.109419
C70 H73 1.106982
C70 H72 1.109942
C74 C87 1.405408
C74 H75 1.097009
C77 C78 1.540334
C77 C82 1.538425
C77 H86 1.106520
C78 H81 1.109693
C78 H79 1.110027
C78 H80 1.105681
C82 H84 1.109025
C82 H83 1.109539
C82 H85 1.107243
C87 C88 1.533301
C88 C94 1.535393
C88 H93 1.111398
C88 C89 1.539165
C89 H92 1.109354
C89 H91 1.104606
C89 H90 1.109488
C94 H97 1.107488
C94 H95 1.109375
C94 H96 1.108347
C98 C103 1.419163
C98 C99 1.514767
C99 H102 1.108626
C99 H100 1.110135
C99 H101 1.101479
C103 C108 1.410267
C103 C104 1.509080
C104 H105 1.104077
C104 H106 1.112168
C104 H107 1.107166
C108 C109 1.511150
C108 C113 1.420993
C109 H112 1.110564
C109 H110 1.102832
C109 H111 1.110048
C113 C114 1.501776
C114 H117 1.106564
C114 H115 1.111936
C114 H116 1.091834

Solvation input

CPCM Dielectric -0.01793842Eh

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 -2541.58440526 Eh
Nuclear Repulsion 8761.79801982 Eh
Electronic Energy -11303.38242508 Eh
One Electron Energy -20987.60433010 Eh
Two Electron Energy 9684.22190502 Eh
Potential Energy -4994.67252308 Eh
Kinetic Energy 2453.08811781 Eh
Virial Ratio 2.03607546
MP2 Energy -2545.88302138 Eh
Dispersion correction -0.115150892 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 87.05954 -85.46217 1.59737
y 47.30575 -43.91384 3.39191
z -49.68153 49.49329 -0.18825
μ [Debye] 9.54177

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2541.58440526 Eh
CPCM Dielectric -0.01793842 Eh
Nuclear Repulsion 8761.79801982 Eh
MP2 Energy -2545.88302138 Eh
Dispersion correction -0.115150892 Eh

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