GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-72-t4-boh3h2o/3x-tbubrettphos-72-t4-boh3h2o-orcasp 3x-tbubrettphos-72-t4-boh3h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3434
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 P34 2.255807
Pd1 O28 2.196814
Pd1 O2 1.979930
Pd1 O26 2.176670
O2 H3 0.993684
H4 C5 1.100832
C5 C7 1.421865
C5 C6 1.387430
C6 H17 1.101563
C6 C10 1.426231
C7 H15 1.100809
C7 C8 1.387128
C8 C9 1.427176
C8 H16 1.101151
C9 C14 1.427617
C9 C10 1.443901
C10 C11 1.426543
C11 C12 1.387373
C11 H20 1.101517
C12 C13 1.422042
C12 H21 1.100721
C13 C14 1.387940
C13 H18 1.101202
C14 H19 1.101081
O22 H23 0.972031
O22 B25 1.438032
H24 O26 0.976022
B25 O27 1.457032
B25 O28 1.506847
B25 O26 1.546091
O27 H30 0.972965
O28 H29 0.983007
H31 O32 0.987558
O32 H33 0.980540
P34 C48 1.881857
P34 C35 1.941743
P34 C104 1.929933
C35 C40 1.537841
C35 C44 1.538784
C35 C36 1.544492
C36 H39 1.110647
C36 H37 1.107344
C36 H38 1.102076
C40 H42 1.110456
C40 H43 1.106685
C40 H41 1.099454
C44 H47 1.106739
C44 H45 1.110999
C44 H46 1.106726
C48 C65 1.428581
C48 C49 1.429329
C49 C55 1.400312
C49 O50 1.364756
O50 C51 1.413356
C51 H54 1.112230
C51 H52 1.106470
C51 H53 1.112947
C55 H56 1.096975
C55 C57 1.397904
C57 H58 1.097330
C57 C59 1.399593
C59 C65 1.430879
C59 O60 1.365898
O60 C61 1.413421
C61 H64 1.113437
C61 H62 1.113579
C61 H63 1.105568
C65 C66 1.508225
C66 C93 1.423084
C66 C67 1.429475
C67 C68 1.528551
C67 C78 1.402701
C68 C73 1.542397
C68 H77 1.108359
C68 C69 1.535367
C69 H71 1.105966
C69 H72 1.109336
C69 H70 1.110080
C73 H76 1.109815
C73 H74 1.110240
C73 H75 1.104734
C78 H79 1.099759
C78 C80 1.403764
C80 C91 1.405015
C80 C81 1.521102
C81 C87 1.536989
C81 H82 1.108655
C81 C83 1.537676
C83 H85 1.108935
C83 H84 1.107750
C83 H86 1.110194
C87 H89 1.109691
C87 H88 1.108567
C87 H90 1.110240
C91 H92 1.100689
C91 C93 1.410437
C93 C94 1.527310
C94 H95 1.109096
C94 C100 1.537302
C94 C96 1.542399
C96 H98 1.110074
C96 H97 1.110153
C96 H99 1.103932
C100 H102 1.104787
C100 H101 1.109631
C100 H103 1.109491
C104 C113 1.542665
C104 C105 1.538494
C104 C109 1.537747
C105 H108 1.110896
C105 H107 1.103109
C105 H106 1.107527
C109 H112 1.105814
C109 H111 1.111456
C109 H110 1.102486
C113 H114 1.107890
C113 H116 1.110231
C113 H115 1.106690

Solvation input

CPCM Dielectric -0.02049055Eh

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 -2689.61033604 Eh
Nuclear Repulsion 9056.95762319 Eh
Electronic Energy -11746.56795923 Eh
One Electron Energy -21786.33886515 Eh
Two Electron Energy 10039.77090592 Eh
Potential Energy -5290.41810585 Eh
Kinetic Energy 2600.80776981 Eh
Virial Ratio 2.03414423
MP2 Energy -2694.05456347 Eh
Dispersion correction -0.109736887 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 69.39752 -67.48173 1.91579
y -70.30407 73.06988 2.76581
z 50.72388 -47.71089 3.01299
μ [Debye] 11.47983

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2689.61033604 Eh
CPCM Dielectric -0.02049055 Eh
Nuclear Repulsion 9056.95762319 Eh
MP2 Energy -2694.05456347 Eh
Dispersion correction -0.109736887 Eh

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