GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-83-ts-t2-t3-6mps/3y-me4tbuxphos-83-ts-t2-t3-6mps-orcasp 3y-me4tbuxphos-83-ts-t2-t3-6mps-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3292
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 O21 2.208544
Pd1 C2 2.002439
Pd1 O19 2.004191
C2 C3 1.396280
C2 C17 1.434890
C3 C5 1.429876
C3 H4 1.101642
C5 C14 1.444027
C5 C6 1.427555
C6 H7 1.101565
C6 C8 1.386804
C8 H9 1.100748
C8 C10 1.422106
C10 C12 1.387107
C10 H11 1.100435
C12 C14 1.425840
C12 H13 1.101428
C14 C15 1.425273
C15 H16 1.102125
C15 C17 1.390911
C17 H18 1.101897
O19 H20 0.976294
O21 B27 1.817090
O21 H22 0.977471
H23 O24 1.118159
O24 H25 0.980419
O24 H26 1.135502
H26 O30 1.316334
B27 O32 1.395904
B27 O30 1.490282
B27 O28 1.406683
O28 H29 0.971813
O30 H31 0.981887
O32 H33 0.976303
P34 C108 1.937694
P34 C35 1.971524
P34 C48 1.901584
C35 C44 1.545891
C35 C36 1.538466
C35 C40 1.544882
C36 H37 1.110628
C36 H39 1.108701
C36 H38 1.107306
C40 H41 1.110742
C40 H42 1.103591
C40 H43 1.105602
C44 H45 1.111160
C44 H46 1.103045
C44 H47 1.106294
C48 C49 1.425815
C48 C69 1.434580
C49 C50 1.500868
C49 C54 1.420150
C50 H53 1.106859
C50 H52 1.091621
C50 H51 1.112328
C54 C55 1.511285
C54 C59 1.410412
C55 H56 1.109628
C55 H57 1.102867
C55 H58 1.110809
C59 C60 1.418718
C59 C65 1.509571
C60 C69 1.427955
C60 C61 1.515678
C61 H62 1.109962
C61 H63 1.101052
C61 H64 1.108971
C65 H67 1.103586
C65 H66 1.111963
C65 H68 1.107671
C69 C70 1.512718
C70 C71 1.427883
C70 C97 1.429024
C71 C72 1.531719
C71 C82 1.409326
C72 H81 1.107628
C72 C73 1.537775
C72 C77 1.540212
C73 H75 1.108994
C73 H74 1.108933
C73 H76 1.105775
C77 H78 1.109495
C77 H80 1.105685
C77 H79 1.110105
C82 H83 1.101726
C82 C84 1.405831
C84 C85 1.525197
C84 C95 1.406723
C85 C86 1.537114
C85 H94 1.112347
C85 C90 1.539581
C86 H89 1.110060
C86 H88 1.108874
C86 H87 1.109644
C90 H93 1.108101
C90 H92 1.109570
C90 H91 1.109900
C95 H96 1.099639
C95 C97 1.407821
C97 C98 1.527287
C98 C100 1.534269
C98 H99 1.106385
C98 C104 1.539088
C100 H101 1.106925
C100 H102 1.110765
C100 H103 1.107923
C104 H106 1.109956
C104 H105 1.104772
C104 H107 1.109159
C108 C113 1.541169
C108 C117 1.540391
C108 C109 1.536392
C109 H110 1.104318
C109 H112 1.111207
C109 H111 1.105639
C113 H114 1.107736
C113 H116 1.111242
C113 H115 1.107728
C117 H119 1.106979
C117 H120 1.111301
C117 H118 1.108444

Solvation input

CPCM Dielectric -0.01862265Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
C 1.8500
H 1.2000
O 2.2940
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2617.76809182 Eh
Nuclear Repulsion 9129.25631238 Eh
Electronic Energy -11747.02440420 Eh
One Electron Energy -21826.30433507 Eh
Two Electron Energy 10079.27993087 Eh
Potential Energy -5146.82222138 Eh
Kinetic Energy 2529.05412956 Eh
Virial Ratio 2.03507792
MP2 Energy -2622.18487155 Eh
Dispersion correction -0.117097214 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -84.09430 82.12206 -1.97225
y -109.50761 107.85810 -1.64951
z 5.51744 -5.31390 0.20354
μ [Debye] 6.55571

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2617.76809182 Eh
CPCM Dielectric -0.01862265 Eh
Nuclear Repulsion 9129.25631238 Eh
MP2 Energy -2622.18487155 Eh
Dispersion correction -0.117097214 Eh

Report data Creative Commons License
This HTML file Creative Commons License