GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-66-ts-t2-t4ob/3w-tbuxphos-66-ts-t2-t4ob-orcasp 3w-tbuxphos-66-ts-t2-t4ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3566
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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 H5 1.890268
Pd1 C6 2.194242
Pd1 O4 2.198077
Pd1 O2 1.991722
Pd1 P28 2.353905
O2 H3 0.979687
O4 H5 1.273499
O4 B23 1.390886
H5 C6 1.380562
C6 C8 1.433680
C6 C7 1.397208
C7 H18 1.100529
C7 C11 1.425163
C8 H16 1.100210
C8 C9 1.384191
C9 C10 1.428604
C9 H17 1.101597
C10 C15 1.424462
C10 C11 1.442494
C11 C12 1.425943
C12 H21 1.101499
C12 C13 1.387414
C13 H22 1.100506
C13 C14 1.421342
C14 H19 1.100665
C14 C15 1.388269
C15 H20 1.101245
B23 O26 1.375342
B23 O24 1.381083
O24 H25 0.980502
O26 H27 0.973339
P28 C29 1.932546
P28 C86 1.932618
P28 C42 1.863521
C29 C38 1.537933
C29 C30 1.539607
C29 C34 1.539494
C30 H33 1.108094
C30 H32 1.105153
C30 H31 1.111033
C34 H37 1.109761
C34 H36 1.106970
C34 H35 1.104025
C38 H40 1.111122
C38 H41 1.105887
C38 H39 1.105001
C42 C85 1.416826
C42 C43 1.426697
C43 C82 1.416732
C43 C44 1.503437
C44 C45 1.418754
C44 C71 1.424319
C45 C56 1.407457
C45 C46 1.524052
C46 H55 1.108317
C46 C51 1.539943
C46 C47 1.534894
C47 H49 1.110066
C47 H48 1.107403
C47 H50 1.109310
C51 H53 1.107856
C51 H54 1.109772
C51 H52 1.109950
C56 C58 1.403558
C56 H57 1.101592
C58 C59 1.521046
C58 C69 1.405446
C59 C60 1.534493
C59 C64 1.540060
C59 H68 1.110713
C60 H62 1.108659
C60 H61 1.109894
C60 H63 1.107355
C64 H67 1.108529
C64 H66 1.109786
C64 H65 1.110186
C69 H70 1.099910
C69 C71 1.406298
C71 C72 1.527192
C72 C74 1.540992
C72 H73 1.107797
C72 C78 1.536626
C74 H75 1.107012
C74 H77 1.109705
C74 H76 1.109983
C78 H79 1.107190
C78 H81 1.109059
C78 H80 1.109750
C82 C83 1.398127
C82 H102 1.100239
C83 H99 1.100502
C83 C84 1.400416
C84 C85 1.399047
C84 H100 1.100317
C85 H101 1.095256
C86 C91 1.543826
C86 C87 1.537348
C86 C95 1.538716
C87 H89 1.106646
C87 H90 1.110888
C87 H88 1.106089
C91 H94 1.110885
C91 H92 1.107151
C91 H93 1.107260
C95 H96 1.110817
C95 H98 1.105977
C95 H97 1.107478

Solvation input

CPCM Dielectric -0.01818695Eh

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 -2308.59135838 Eh
Nuclear Repulsion 7249.27173826 Eh
Electronic Energy -9557.86309664 Eh
One Electron Energy -17649.06278752 Eh
Two Electron Energy 8091.19969087 Eh
Potential Energy -4529.57416329 Eh
Kinetic Energy 2220.98280491 Eh
Virial Ratio 2.03944585
MP2 Energy -2312.4299596 Eh
Dispersion correction -0.099222763 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.44072 -4.97024 1.47048
y 100.79954 -99.17283 1.62671
z 35.46678 -34.64009 0.82669
μ [Debye] 5.95666

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.59135838 Eh
CPCM Dielectric -0.01818695 Eh
Nuclear Repulsion 7249.27173826 Eh
MP2 Energy -2312.4299596 Eh
Dispersion correction -0.099222763 Eh

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