GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-60-ts-t2-t3ob/3y-me4tbuxphos-60-ts-t2-t3ob-orcasp 3y-me4tbuxphos-60-ts-t2-t3ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3338
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H68BO6PPd
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 2.151073
Pd1 C12 2.014513
Pd1 O7 2.101359
O2 B4 1.367379
O2 H3 1.324666
H3 O5 1.144483
B4 O6 1.389531
B4 O31 1.385315
O5 H33 0.976903
O5 H29 1.173179
O6 H30 0.972962
O7 H8 0.977948
O7 H10 1.223894
O9 H29 1.280547
O9 H11 0.973004
O9 H10 1.228503
C12 C13 1.394864
C12 C14 1.426441
C13 H24 1.100083
C13 C17 1.430841
C14 C15 1.387124
C14 H22 1.093916
C15 H23 1.102460
C15 C16 1.423954
C16 C21 1.425077
C16 C17 1.440809
C17 C18 1.426615
C18 C19 1.387648
C18 H27 1.101688
C19 C20 1.421553
C19 H28 1.100848
C20 C21 1.387662
C20 H25 1.100697
C21 H26 1.101673
O31 H32 0.978817
P34 C35 1.960334
P34 C108 1.946304
P34 C48 1.900298
C35 C40 1.543003
C35 C36 1.537075
C35 C44 1.547282
C36 H37 1.111328
C36 H38 1.108829
C36 H39 1.106119
C40 H42 1.110790
C40 H41 1.107661
C40 H43 1.103313
C44 H45 1.106519
C44 H47 1.102632
C44 H46 1.108504
C48 C49 1.426378
C48 C69 1.431972
C49 C50 1.500820
C49 C54 1.420875
C50 H51 1.106635
C50 H52 1.112587
C50 H53 1.090933
C54 C55 1.511698
C54 C59 1.410804
C55 H56 1.102952
C55 H57 1.111012
C55 H58 1.109413
C59 C65 1.509697
C59 C60 1.417990
C60 C61 1.515366
C60 C69 1.426725
C61 H64 1.109274
C61 H63 1.101449
C61 H62 1.109771
C65 H66 1.112082
C65 H68 1.107549
C65 H67 1.103725
C69 C70 1.507810
C70 C71 1.426877
C70 C97 1.428521
C71 C72 1.531626
C71 C82 1.410842
C72 C73 1.537030
C72 H81 1.106967
C72 C77 1.540412
C73 H74 1.108903
C73 H75 1.109630
C73 H76 1.105718
C77 H78 1.105466
C77 H80 1.110055
C77 H79 1.109547
C82 C84 1.403761
C82 H83 1.100347
C84 C95 1.405903
C84 C85 1.522062
C85 C86 1.534708
C85 H94 1.112878
C85 C90 1.540353
C86 H88 1.108748
C86 H89 1.108407
C86 H87 1.110173
C90 H91 1.108408
C90 H92 1.110099
C90 H93 1.109688
C95 H96 1.099435
C95 C97 1.404851
C97 C98 1.529608
C98 C100 1.535581
C98 H99 1.106943
C98 C104 1.539554
C100 H101 1.109990
C100 H103 1.107459
C100 H102 1.108821
C104 H106 1.109622
C104 H107 1.109318
C104 H105 1.104814
C108 C113 1.539818
C108 C109 1.538942
C108 C117 1.536183
C109 H111 1.107299
C109 H112 1.110728
C109 H110 1.101904
C113 H114 1.108301
C113 H116 1.104789
C113 H115 1.111335
C117 H118 1.105385
C117 H119 1.111350
C117 H120 1.105111

Solvation input

CPCM Dielectric -0.01627790Eh

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 -2617.78904237 Eh
Nuclear Repulsion 9106.17098130 Eh
Electronic Energy -11723.96002367 Eh
One Electron Energy -21781.55005347 Eh
Two Electron Energy 10057.59002980 Eh
Potential Energy -5146.99248168 Eh
Kinetic Energy 2529.20343931 Eh
Virial Ratio 2.03502510
MP2 Energy -2622.2112794 Eh
Dispersion correction -0.117050905 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -97.83501 95.26125 -2.57376
y 76.49448 -76.19487 0.29961
z 11.60118 -11.04251 0.55867
μ [Debye] 6.73749

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2617.78904237 Eh
CPCM Dielectric -0.0162779 Eh
Nuclear Repulsion 9106.1709813 Eh
MP2 Energy -2622.2112794 Eh
Dispersion correction -0.117050905 Eh

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