GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne04-ts-ec1-ec2/3m-cyjohnphos-6cne04-ts-ec1-ec2-orcasp 3m_cyjohnphos_6cne04_ts_ec1_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5478
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 O17 2.136191
Pd1 C83 2.170999
Pd1 P27 2.246724
Pd1 O2 2.011926
O2 H3 0.980213
H4 C8 1.108076
H5 C7 1.108848
H6 C7 1.108046
C7 C14 1.528622
C7 H11 1.105419
C8 H10 1.107226
C8 H9 1.108059
C8 C13 1.536435
H12 C15 1.108301
C13 C14 1.587051
C13 O23 1.441803
C13 C15 1.527042
C14 O18 1.440239
C14 C22 1.536622
C15 H24 1.108745
C15 H16 1.105613
O17 H19 0.976396
O17 B21 1.484330
O18 B21 1.424897
H20 C22 1.107808
B21 O23 1.427137
B21 C83 1.901006
C22 H25 1.105838
C22 H26 1.107901
P27 C75 1.868556
P27 C34 1.854350
P27 C58 1.864702
H28 C29 1.100482
C29 C31 1.401332
C29 C32 1.401050
H30 C31 1.096952
C31 C34 1.411620
C32 H33 1.100412
C32 C35 1.401288
C34 C36 1.424806
C35 H37 1.100503
C35 C36 1.410310
C36 C38 1.496335
C38 C45 1.409647
C38 C39 1.411597
C39 H40 1.101048
C39 C41 1.404771
C41 H48 1.100400
C41 C46 1.403878
H42 C44 1.100613
H43 C45 1.100337
C44 C45 1.403435
C44 C46 1.404946
C46 H47 1.100664
H49 C52 1.110221
H50 C53 1.106791
H51 C53 1.112113
C52 H54 1.112382
C52 C55 1.533644
C52 C53 1.535167
C53 C58 1.539258
C55 H57 1.110380
C55 H56 1.113934
C55 C60 1.534184
C58 H59 1.110969
C58 C61 1.537012
C60 H63 1.113267
C60 H64 1.110461
C60 C61 1.536981
C61 H65 1.109053
C61 H62 1.110687
H66 C69 1.110148
H67 C70 1.107934
H68 C70 1.110591
C69 C70 1.536238
C69 H71 1.113736
C69 C72 1.533316
C70 C75 1.542145
C72 C77 1.533264
C72 H73 1.113388
C72 H74 1.109954
C75 C78 1.543987
C75 H76 1.114464
C77 C78 1.534643
C77 H81 1.110211
C77 H80 1.111631
C78 H82 1.108073
C78 H79 1.109668
C83 C84 1.404490
C83 C85 1.437342
C84 H95 1.102932
C84 C88 1.421274
C85 C86 1.383121
C85 H93 1.099322
C86 C87 1.429051
C86 H94 1.101274
C87 C92 1.418932
C87 C88 1.444294
C88 C89 1.427224
C89 H97 1.100865
C89 C90 1.382844
C90 H98 1.098894
C90 C91 1.432407
C91 C99 1.433509
C91 C92 1.399975
C92 H96 1.100082
C99 N100 1.174621

Solvation input

CPCM Dielectric -0.02067945Eh

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 -2436.26689020 Eh
Nuclear Repulsion 7682.97164210 Eh
Electronic Energy -10119.23853230 Eh
One Electron Energy -18686.37121690 Eh
Two Electron Energy 8567.13268460 Eh
Potential Energy -4784.42266395 Eh
Kinetic Energy 2348.15577375 Eh
Virial Ratio 2.03752354
MP2 Energy -2440.27184705 Eh
Dispersion correction -0.099084773 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -29.73450 28.86654 -0.86796
y -46.69034 47.74522 1.05488
z -80.37198 79.71662 -0.65536
μ [Debye] 3.85116

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2436.2668902 Eh
CPCM Dielectric -0.02067945 Eh
Nuclear Repulsion 7682.9716421 Eh
MP2 Energy -2440.27184705 Eh
Dispersion correction -0.099084773 Eh

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