GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne03-ec1/3m-cyjohnphos-6cne03-ec1-orcasp 3m_cyjohnphos_6cne03_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5480
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 2.129437
Pd1 O2 1.984573
Pd1 C83 2.271515
Pd1 C84 2.307831
Pd1 P27 2.283626
O2 H3 0.980852
H4 C8 1.106418
H5 C7 1.109130
H6 C7 1.108341
C7 C14 1.528714
C7 H11 1.105743
C8 H9 1.108418
C8 H10 1.108280
C8 C13 1.538230
H12 C15 1.108539
C13 O23 1.434948
C13 C15 1.528506
C13 C14 1.585142
C14 O18 1.436218
C14 C22 1.537756
C15 H24 1.109019
C15 H16 1.105730
O17 B21 1.579792
O17 H19 0.977928
O18 B21 1.447850
H20 C22 1.107774
B21 C83 1.642305
B21 O23 1.441711
C22 H26 1.108331
C22 H25 1.107667
P27 C28 1.849005
P27 C72 1.870938
P27 C55 1.869590
C28 C29 1.427448
C28 C33 1.410929
C29 C30 1.410932
C29 C34 1.494614
C30 C31 1.401559
C30 H35 1.100463
C31 H37 1.100475
C31 C32 1.400143
C32 C33 1.401667
C32 H38 1.100509
C33 H36 1.096879
C34 C43 1.408768
C34 C39 1.413218
C39 C40 1.402093
C39 H46 1.100819
C40 C41 1.405491
C40 H47 1.100814
C41 C42 1.401714
C41 H44 1.100681
C42 H45 1.099903
C42 C43 1.402051
C43 H48 1.096205
H49 C51 1.110333
H50 C54 1.111202
C51 H56 1.108950
C51 C54 1.535575
C51 C55 1.544549
H52 C55 1.112781
H53 C54 1.110052
C54 C57 1.533185
C55 C59 1.541220
C57 C60 1.532984
C57 H61 1.109907
C57 H63 1.113404
H58 C60 1.113578
C59 H62 1.108292
C59 C60 1.535373
C59 H64 1.109888
C60 H65 1.109917
H66 C68 1.106927
H67 C71 1.112500
C68 C71 1.536460
C68 H73 1.110313
C68 C72 1.539978
H69 C72 1.111378
H70 C71 1.110585
C71 C74 1.533655
C72 C76 1.542126
C74 H80 1.113915
C74 H78 1.110353
C74 C77 1.533252
H75 C77 1.112280
C76 H79 1.105560
C76 C77 1.535323
C76 H81 1.111966
C77 H82 1.110308
C83 C85 1.443370
C83 C84 1.423521
C84 H95 1.104180
C84 C88 1.444395
C85 C86 1.375173
C85 H93 1.100919
C86 H94 1.100934
C86 C87 1.437786
C87 C88 1.436303
C87 C92 1.415741
C88 C89 1.419411
C89 H97 1.100729
C89 C90 1.388168
C90 C91 1.426741
C90 H98 1.099064
C91 C99 1.433726
C91 C92 1.402925
C92 H96 1.099764
C99 N100 1.174572

Solvation input

CPCM Dielectric -0.02149412Eh

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 -2436.27738337 Eh
Nuclear Repulsion 7723.53443871 Eh
Electronic Energy -10159.81182208 Eh
One Electron Energy -18767.14587491 Eh
Two Electron Energy 8607.33405283 Eh
Potential Energy -4784.43177944 Eh
Kinetic Energy 2348.15439607 Eh
Virial Ratio 2.03752862
MP2 Energy -2440.28571734 Eh
Dispersion correction -0.099596344 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 42.27155 -41.06736 1.20419
y 9.41832 -8.95579 0.46252
z 68.13466 -68.03793 0.09673
μ [Debye] 3.28803

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2436.27738337 Eh
CPCM Dielectric -0.02149412 Eh
Nuclear Repulsion 7723.53443871 Eh
MP2 Energy -2440.28571734 Eh
Dispersion correction -0.099596344 Eh

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