GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne12-etrxt/3m-cyjohnphos-6cne12-etrxt-orcasp 3m_cyjohnphos_6cne12_etrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5468
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H51BNO4PPd
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 O23 2.191247
Pd1 O17 2.137776
Pd1 O2 1.991552
Pd1 P27 2.243363
O2 H3 0.979377
H4 C8 1.107765
H5 C7 1.108760
H6 C7 1.107722
C7 H11 1.105764
C7 C14 1.528147
C8 C13 1.534677
C8 H10 1.107822
C8 H9 1.109202
H12 C15 1.108730
C13 C15 1.526532
C13 O23 1.451869
C13 C14 1.582395
C14 O18 1.432650
C14 C22 1.538376
C15 H16 1.108655
C15 H24 1.105211
O17 B21 1.553332
O17 H19 0.979155
O18 B21 1.440010
H20 C22 1.107319
B21 O23 1.528646
B21 C83 1.611930
C22 H25 1.107991
C22 H26 1.107281
P27 C75 1.873518
P27 C34 1.851484
P27 C58 1.864069
H28 C29 1.100275
C29 C31 1.400926
C29 C32 1.401545
H30 C31 1.101166
C31 C34 1.413537
C32 H33 1.100623
C32 C35 1.400647
C34 C36 1.425147
C35 C36 1.412265
C35 H37 1.100736
C36 C38 1.492109
C38 C39 1.411663
C38 C45 1.411346
C39 C41 1.402465
C39 H40 1.100575
C41 H48 1.100593
C41 C46 1.404271
H42 C44 1.100597
H43 C45 1.098905
C44 C45 1.402847
C44 C46 1.403857
C46 H47 1.100344
H49 C52 1.110369
H50 C53 1.109008
H51 C53 1.108163
C52 H54 1.113475
C52 C53 1.533934
C52 C55 1.533190
C53 C58 1.539328
C55 C60 1.532033
C55 H57 1.110165
C55 H56 1.112917
C58 C61 1.541874
C58 H59 1.110514
C60 H63 1.113686
C60 H64 1.110045
C60 C61 1.534817
C61 H65 1.108168
C61 H62 1.108799
H66 C69 1.109856
H67 C70 1.106847
H68 C70 1.110220
C69 C70 1.534216
C69 H71 1.113648
C69 C72 1.532892
C70 C75 1.542159
C72 H74 1.110197
C72 H73 1.113014
C72 C77 1.533926
C75 C78 1.539845
C75 H76 1.114546
C77 C78 1.534836
C77 H80 1.114659
C77 H81 1.110186
C78 H82 1.109249
C78 H79 1.110842
C83 C84 1.392945
C83 C85 1.430648
C84 H95 1.102342
C84 C88 1.423643
C85 H93 1.101766
C85 C86 1.385603
C86 C87 1.428007
C86 H94 1.101773
C87 C92 1.419941
C87 C88 1.443548
C88 C89 1.427067
C89 C90 1.383005
C89 H97 1.101259
C90 C91 1.432804
C90 H98 1.099201
C91 C92 1.399055
C91 C99 1.433362
C92 H96 1.100297
C99 N100 1.174901

Solvation input

CPCM Dielectric -0.02040682Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -2436.30015491 Eh
Nuclear Repulsion 7511.44575298 Eh
Electronic Energy -9947.74590789 Eh
One Electron Energy -18343.15741629 Eh
Two Electron Energy 8395.41150840 Eh
Potential Energy -4784.43062193 Eh
Kinetic Energy 2348.13046702 Eh
Virial Ratio 2.03754889
MP2 Energy -2440.29003432 Eh
Dispersion correction -0.095496082 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -52.89387 50.91639 -1.97747
y -32.74971 35.31304 2.56333
z 76.80092 -79.00763 -2.20671
μ [Debye] 9.95873

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2436.30015491 Eh
CPCM Dielectric -0.02040682 Eh
Nuclear Repulsion 7511.44575298 Eh
MP2 Energy -2440.29003432 Eh
Dispersion correction -0.095496082 Eh

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