GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-60-ts-t2-t3ob/3x-tbubrettphos-60-ts-t2-t3ob-orcasp 3x-tbubrettphos-60-ts-t2-t3ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3458
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H64BO8PPd
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 O7 2.115949
Pd1 C12 2.011497
Pd1 O2 2.160773
O2 B4 1.373461
H3 O5 1.130001
B4 O31 1.376490
B4 O6 1.399855
O5 H29 1.162490
O5 H33 0.982286
O6 H30 0.973276
O7 H8 0.978409
O7 H10 1.238233
O9 H11 0.973228
O9 H10 1.216347
O9 H29 1.295657
C12 C13 1.389702
C12 C14 1.429762
C13 H24 1.098502
C13 C17 1.428113
C14 C15 1.389163
C14 H22 1.097714
C15 C16 1.423343
C15 H23 1.102325
C16 C17 1.441552
C16 C21 1.425844
C17 C18 1.426682
C18 C19 1.387148
C18 H27 1.099789
C19 H28 1.100916
C19 C20 1.421851
C20 H25 1.100719
C20 C21 1.387383
C21 H26 1.101722
O31 H32 0.980374
P34 C104 1.942475
P34 C35 1.942026
P34 C48 1.889730
C35 C36 1.537977
C35 C40 1.543941
C35 C44 1.537746
C36 H38 1.107568
C36 H37 1.108671
C36 H39 1.111223
C40 H41 1.106669
C40 H43 1.102194
C40 H42 1.108800
C44 H45 1.111604
C44 H47 1.107370
C44 H46 1.100948
C48 C49 1.432240
C48 C65 1.423125
C49 C55 1.401312
C49 O50 1.359541
O50 C51 1.411099
C51 H52 1.113217
C51 H53 1.106292
C51 H54 1.112773
C55 C57 1.398036
C55 H56 1.097052
C57 C58 1.397973
C57 H64 1.097442
C58 C65 1.434399
C58 O59 1.368184
O59 C60 1.411886
C60 H62 1.105796
C60 H61 1.113886
C60 H63 1.113743
C65 C66 1.506756
C66 C93 1.419403
C66 C67 1.426167
C67 C68 1.525947
C67 C78 1.407523
C68 H77 1.106311
C68 C73 1.540512
C68 C69 1.536071
C69 H70 1.106064
C69 H72 1.109656
C69 H71 1.109062
C73 H76 1.109528
C73 H74 1.110092
C73 H75 1.106847
C78 C80 1.407291
C78 H79 1.101344
C80 C81 1.521434
C80 C91 1.403157
C81 C82 1.536361
C81 H90 1.112718
C81 C86 1.540070
C82 H83 1.109092
C82 H84 1.106748
C82 H85 1.109578
C86 H89 1.108559
C86 H87 1.109975
C86 H88 1.109613
C91 C93 1.407406
C91 H92 1.102198
C93 C94 1.522460
C94 H95 1.107868
C94 C100 1.538457
C94 C96 1.536320
C96 H97 1.109808
C96 H98 1.109123
C96 H99 1.107874
C100 H102 1.106437
C100 H101 1.109489
C100 H103 1.109994
C104 C113 1.538778
C104 C109 1.536029
C104 C105 1.540037
C105 H106 1.101527
C105 H107 1.110770
C105 H108 1.107125
C109 H110 1.106597
C109 H111 1.111696
C109 H112 1.103949
C113 H115 1.103855
C113 H116 1.111297
C113 H114 1.108290

Solvation input

CPCM Dielectric -0.01836112Eh

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 -2689.54811863 Eh
Nuclear Repulsion 9168.63387262 Eh
Electronic Energy -11858.18199125 Eh
One Electron Energy -22009.86378881 Eh
Two Electron Energy 10151.68179756 Eh
Potential Energy -5290.46806966 Eh
Kinetic Energy 2600.91995103 Eh
Virial Ratio 2.03407570
MP2 Energy -2694.00747064 Eh
Dispersion correction -0.111845029 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -71.76398 68.34528 -3.41870
y 86.60264 -85.75587 0.84677
z -54.49392 54.19619 -0.29772
μ [Debye] 8.98416

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2689.54811863 Eh
CPCM Dielectric -0.01836112 Eh
Nuclear Repulsion 9168.63387262 Eh
MP2 Energy -2694.00747064 Eh
Dispersion correction -0.111845029 Eh

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