GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome06-c2-h2o/3m-cyjohnphos-6ome06-c2-h2o-orcasp 3m_cyjohnphos_6ome06_c2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5442
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H46BO6PPd
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 O7 2.195738
Pd1 O2 2.181192
Pd1 P30 2.225973
Pd1 C17 1.987711
O2 B4 1.539870
O2 H3 0.974471
B4 O7 1.525651
B4 O6 1.446999
B4 O5 1.443663
O5 H28 0.971764
O6 H29 0.973284
O7 H8 0.977894
O9 H10 0.991371
O9 H11 0.977307
H12 C14 1.100589
H13 C15 1.102200
C14 C15 1.389983
C14 C17 1.429805
C15 C18 1.425835
H16 C19 1.098703
C17 C20 1.393359
C18 C19 1.427050
C18 C21 1.440257
C19 C22 1.393482
C20 C21 1.425339
C20 H23 1.101627
C21 C24 1.428259
C22 O86 1.363785
C22 C25 1.428642
C24 C25 1.381612
C24 H26 1.101406
C25 H27 1.099815
P30 C52 1.869199
P30 C31 1.851304
P30 C69 1.861634
C31 C32 1.425790
C31 C50 1.411527
C32 C33 1.411165
C32 C39 1.494444
C33 H34 1.100736
C33 C35 1.401109
C35 C37 1.400927
C35 H36 1.100387
C37 C50 1.401002
C37 H38 1.099977
C39 C40 1.411696
C39 C48 1.410835
C40 C41 1.405802
C40 H47 1.101248
C41 H46 1.102458
C41 C42 1.405600
C42 C44 1.404492
C42 H43 1.100586
C44 H45 1.100641
C44 C48 1.403482
C48 H49 1.100800
C50 H51 1.097530
C52 C66 1.539671
C52 H65 1.111491
C52 C53 1.538302
C53 H63 1.108714
C53 H64 1.110178
C53 C54 1.536589
C54 H55 1.110454
C54 H56 1.112852
C54 C57 1.534401
C57 H59 1.113686
C57 H58 1.110295
C57 C60 1.534188
C60 C66 1.534879
C60 H62 1.110094
C60 H61 1.113242
C66 H68 1.108207
C66 H67 1.111278
C69 C70 1.543723
C69 C83 1.538055
C69 H82 1.114539
C70 H81 1.110201
C70 H80 1.109788
C70 C71 1.533821
C71 C74 1.535172
C71 H72 1.109679
C71 H73 1.113409
C74 C77 1.535134
C74 H75 1.110329
C74 H76 1.113622
C77 H79 1.110413
C77 H78 1.113581
C77 C83 1.537457
C83 H85 1.109129
C83 H84 1.111566
O86 C87 1.412980
C87 H90 1.113985
C87 H89 1.106047
C87 H88 1.113830

Solvation input

CPCM Dielectric -0.01856012Eh

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 -2300.95785347 Eh
Nuclear Repulsion 6523.03725195 Eh
Electronic Energy -8823.99510542 Eh
One Electron Energy -16194.92248165 Eh
Two Electron Energy 7370.92737623 Eh
Potential Energy -4514.68362171 Eh
Kinetic Energy 2213.72576824 Eh
Virial Ratio 2.03940510
MP2 Energy -2304.64636185 Eh
Dispersion correction -0.086960111 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.87058 22.88152 1.01093
y 104.02783 -101.93266 2.09517
z -62.09503 60.20388 -1.89116
μ [Debye] 7.62039

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2300.95785347 Eh
CPCM Dielectric -0.01856012 Eh
Nuclear Repulsion 6523.03725195 Eh
MP2 Energy -2304.64636185 Eh
Dispersion correction -0.086960111 Eh

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