GENERAL INFO

Title: /3r-xphos/3r-xphos-02-ts-rxt-c1/3r-xphos-02-ts-rxt-c1-orcasp 3r-xphos-02-ts-rxt-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3988
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 O2 2.142802
Pd1 P28 2.229483
Pd1 O7 2.035332
O2 H4 0.976357
O2 B5 1.568959
O3 H27 0.971870
O3 B5 1.434630
B5 O6 1.469495
B5 C9 1.649076
O6 H26 0.975617
O7 H8 0.979498
C9 C10 1.405163
C9 C11 1.436299
C10 H21 1.102413
C10 C14 1.428466
C11 C12 1.383768
C11 H19 1.101009
C12 C13 1.429208
C12 H20 1.102027
C13 C18 1.424094
C13 C14 1.442119
C14 C15 1.425749
C15 H24 1.101870
C15 C16 1.388484
C16 C17 1.420876
C16 H25 1.100834
C17 H22 1.100660
C17 C18 1.388976
C18 H23 1.101640
P28 C29 1.867140
P28 C63 1.853693
P28 C46 1.876897
C29 C30 1.541914
C29 H42 1.113438
C29 C43 1.536704
C30 H40 1.108385
C30 C31 1.534696
C30 H41 1.111155
C31 H32 1.110066
C31 H33 1.114102
C31 C34 1.532403
C34 C37 1.533512
C34 H36 1.110977
C34 H35 1.110310
C37 C43 1.535463
C37 H39 1.110473
C37 H38 1.114046
C43 H45 1.108245
C43 H44 1.109774
C46 H59 1.106668
C46 C60 1.538939
C46 C47 1.546678
C47 H58 1.111750
C47 H57 1.106723
C47 C48 1.534842
C48 H49 1.110161
C48 C51 1.532109
C48 H50 1.113198
C51 H52 1.110390
C51 C54 1.531260
C51 H53 1.113709
C54 C60 1.535871
C54 H55 1.111306
C54 H56 1.110562
C60 H61 1.111167
C60 H62 1.105031
C63 C64 1.417396
C63 C72 1.418715
C64 C65 1.398546
C64 H71 1.100895
C65 H66 1.099932
C65 C67 1.401719
C67 H68 1.100525
C67 C69 1.399211
C69 H70 1.100578
C69 C72 1.415929
C72 C73 1.498297
C73 C74 1.419338
C73 C100 1.422768
C74 C85 1.408434
C74 C75 1.527276
C75 C76 1.539023
C75 C81 1.537307
C75 H80 1.110131
C76 H77 1.109912
C76 H78 1.109531
C76 H79 1.107429
C81 H84 1.108615
C81 H82 1.109178
C81 H83 1.109316
C85 C87 1.403096
C85 H86 1.101748
C87 C90 1.522538
C87 C88 1.407675
C88 H89 1.100419
C88 C100 1.405129
C90 H91 1.112125
C90 C92 1.538635
C90 C96 1.537479
C92 H93 1.108294
C92 H95 1.109448
C92 H94 1.109881
C96 H99 1.107716
C96 H98 1.109263
C96 H97 1.109929
C100 C101 1.528199
C101 H102 1.111057
C101 C107 1.535186
C101 C103 1.540322
C103 H105 1.106940
C103 H104 1.110054
C103 H106 1.109395
C107 H109 1.108384
C107 H108 1.109721
C107 H110 1.107932

Solvation input

CPCM Dielectric -0.01856521Eh

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 -2462.98634516 Eh
Nuclear Repulsion 8086.74964730 Eh
Electronic Energy -10549.73599246 Eh
One Electron Energy -19529.02638920 Eh
Two Electron Energy 8979.29039675 Eh
Potential Energy -4837.77762644 Eh
Kinetic Energy 2374.79128129 Eh
Virial Ratio 2.03713803
MP2 Energy -2467.10407323 Eh
Dispersion correction -0.105609290 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 168.69871 -166.57821 2.12051
y 110.04621 -107.86594 2.18027
z -108.72581 107.62275 -1.10306
μ [Debye] 8.22337

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2462.98634516 Eh
CPCM Dielectric -0.01856521 Eh
Nuclear Repulsion 8086.7496473 Eh
MP2 Energy -2467.10407323 Eh
Dispersion correction -0.105609290 Eh

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