GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-71-ts-t4ob-t4-6mps/3w-tbuxphos-71-ts-t4ob-t4-6mps-orcasp 3w-tbuxphos-71-ts-t4ob-t4-6mps-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3556
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H60BO6PPd
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 1.985991
Pd1 O27 2.057469
Pd1 P34 2.298622
O2 H4 0.978509
H3 C5 1.100763
C5 C6 1.389282
C5 C7 1.419809
C6 C10 1.422852
C6 H17 1.101256
C7 H15 1.100767
C7 C8 1.389610
C8 C9 1.422845
C8 H16 1.102547
C9 C10 1.438402
C9 C14 1.436524
C10 C11 1.429590
C11 H20 1.101613
C11 C12 1.385211
C12 H21 1.099560
C12 C13 1.420449
C13 H18 1.099150
C13 C14 1.401322
C14 H19 1.094597
O22 H23 0.976808
O22 B25 1.453221
H24 O26 0.972806
B25 O28 1.699577
B25 O27 1.445312
B25 O26 1.429167
O27 H30 1.275609
O28 H29 0.976967
O28 H31 1.088671
H30 O32 1.160816
O32 H33 0.974741
P34 C48 1.869378
P34 C35 1.954392
P34 C96 1.931065
C35 C44 1.540635
C35 C40 1.540053
C35 C36 1.542987
C36 H37 1.103777
C36 H39 1.110785
C36 H38 1.107230
C40 H42 1.110534
C40 H43 1.105409
C40 H41 1.106505
C44 H45 1.106882
C44 H46 1.111015
C44 H47 1.105066
C48 C49 1.417153
C48 C57 1.427523
C49 H50 1.095235
C49 C51 1.398662
C51 C53 1.399646
C51 H52 1.100276
C53 C55 1.397627
C53 H54 1.100403
C55 C57 1.415941
C55 H56 1.099394
C57 C58 1.502531
C58 C59 1.428419
C58 C85 1.419743
C59 C60 1.533266
C59 C70 1.406253
C60 C65 1.542394
C60 H69 1.109279
C60 C61 1.537285
C61 H63 1.108655
C61 H62 1.106867
C61 H64 1.110005
C65 H67 1.105855
C65 H66 1.109905
C65 H68 1.109460
C70 C72 1.407895
C70 H71 1.101232
C72 C73 1.524750
C72 C83 1.403537
C73 C79 1.533579
C73 H74 1.114325
C73 C75 1.540858
C75 H77 1.109856
C75 H76 1.109368
C75 H78 1.108280
C79 H81 1.110319
C79 H82 1.108585
C79 H80 1.108379
C83 H84 1.098769
C83 C85 1.410460
C85 C86 1.526454
C86 C88 1.543421
C86 H87 1.108779
C86 C92 1.533796
C88 H91 1.106732
C88 H89 1.109811
C88 H90 1.109434
C92 H95 1.110192
C92 H94 1.106819
C92 H93 1.109134
C96 C105 1.539058
C96 C101 1.535999
C96 C97 1.539997
C97 H98 1.103641
C97 H99 1.106718
C97 H100 1.110690
C101 H104 1.110509
C101 H103 1.106926
C101 H102 1.103344
C105 H108 1.106228
C105 H106 1.110746
C105 H107 1.103731

Solvation input

CPCM Dielectric -0.01708942Eh

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 -2461.11692972 Eh
Nuclear Repulsion 8126.14165166 Eh
Electronic Energy -10587.25858138 Eh
One Electron Energy -19614.19168386 Eh
Two Electron Energy 9026.93310248 Eh
Potential Energy -4834.22547463 Eh
Kinetic Energy 2373.10854491 Eh
Virial Ratio 2.03708570
MP2 Energy -2465.20363002 Eh
Dispersion correction -0.106417748 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 55.92082 -55.11569 0.80513
y 60.43242 -60.00566 0.42676
z 32.10721 -30.14598 1.96123
μ [Debye] 5.49687

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2461.11692972 Eh
CPCM Dielectric -0.01708942 Eh
Nuclear Repulsion 8126.14165166 Eh
MP2 Energy -2465.20363002 Eh
Dispersion correction -0.106417748 Eh

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