GENERAL INFO

Title: /3i-xphos/3i-xphos-15-t2 3i-xphos-15-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1120
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H60BO4PPd
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 O4 2.188237
Pd1 O2 1.991665
Pd1 C9 2.014813
Pd1 P28 2.426986
O2 H3 0.977621
O4 H5 0.988905
O4 B6 1.392993
B6 O7 1.376118
B6 O8 1.359154
O7 H26 0.973622
O8 H27 0.985568
C9 C11 1.432985
C9 C10 1.394954
C10 H21 1.100580
C10 C14 1.426195
C11 C12 1.390816
C11 H19 1.101740
C12 H20 1.102259
C12 C13 1.424609
C13 C14 1.443886
C13 C18 1.426250
C14 C15 1.427599
C15 C16 1.386579
C15 H24 1.101634
C16 H25 1.100867
C16 C17 1.422523
C17 H22 1.100662
C17 C18 1.386965
C18 H23 1.101609
P28 C63 1.865095
P28 C29 1.875350
P28 C46 1.883721
C29 H42 1.114848
C29 C43 1.543466
C29 C30 1.546544
C30 H40 1.108576
C30 H41 1.111650
C30 C31 1.533889
C31 H32 1.110520
C31 H33 1.114899
C31 C34 1.532461
C34 C37 1.532056
C34 H35 1.110673
C34 H36 1.112079
C37 H38 1.114659
C37 H39 1.110575
C37 C43 1.535403
C43 H44 1.111056
C43 H45 1.107381
C46 H59 1.113532
C46 C60 1.540237
C46 C47 1.535325
C47 H58 1.113282
C47 C48 1.538383
C47 H57 1.108966
C48 C51 1.534200
C48 H49 1.110459
C48 H50 1.112944
C51 H52 1.110408
C51 H53 1.113546
C51 C54 1.534121
C54 H55 1.112994
C54 H56 1.110253
C54 C60 1.534456
C60 H62 1.108802
C60 H61 1.110262
C63 C64 1.414383
C63 C72 1.421231
C64 C65 1.400463
C64 H71 1.098824
C65 C67 1.401430
C65 H66 1.100477
C67 H68 1.100443
C67 C69 1.399634
C69 C72 1.413329
C69 H70 1.100383
C72 C73 1.499058
C73 C74 1.421162
C73 C100 1.425659
C74 C75 1.526337
C74 C85 1.409213
C75 C76 1.541951
C75 C81 1.534277
C75 H80 1.109859
C76 H78 1.109161
C76 H77 1.110067
C76 H79 1.107866
C81 H83 1.108299
C81 H82 1.109477
C81 H84 1.109086
C85 H86 1.100875
C85 C87 1.403511
C87 C88 1.409752
C87 C90 1.521991
C88 H89 1.100094
C88 C100 1.410372
C90 H91 1.112603
C90 C96 1.538961
C90 C92 1.538346
C92 H95 1.109887
C92 H93 1.109216
C92 H94 1.108294
C96 H98 1.109031
C96 H99 1.107541
C96 H97 1.109117
C100 C101 1.528695
C101 C107 1.536239
C101 C103 1.540881
C101 H102 1.110414
C103 H105 1.106264
C103 H106 1.109358
C103 H104 1.109788
C107 H108 1.107193
C107 H109 1.108781
C107 H110 1.109334

Solvation input

CPCM Dielectric -0.01691747Eh

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 -2463.02645842 Eh
Nuclear Repulsion 8131.43711781 Eh
Electronic Energy -10594.46357623 Eh
One Electron Energy -19619.06209577 Eh
Two Electron Energy 9024.59851954 Eh
Potential Energy -4837.79434322 Eh
Kinetic Energy 2374.76788480 Eh
Virial Ratio 2.03716514
MP2 Energy -2467.14093968 Eh
Dispersion correction -0.104821403 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.54650 -32.39569 1.15081
y -54.79429 53.94666 -0.84763
z 79.98715 -77.57383 2.41332
μ [Debye] 7.12927

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2463.02645842 Eh
CPCM Dielectric -0.01691747 Eh
Nuclear Repulsion 8131.43711781 Eh
MP2 Energy -2467.14093968 Eh
Dispersion correction -0.104821403 Eh

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