GENERAL INFO

Title: /3e-pcy3/3e-pcy3-39-t2-lig/3e-pcy3-39-t2-lig-orcasp 3e-pcy3-39-t2-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4844
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C46H77BO4P2Pd
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 C9 2.028796
Pd1 O2 1.996241
Pd1 P28 2.400539
Pd1 O4 2.177800
O2 H3 0.977059
O4 B7 1.384006
O4 H6 1.048699
O5 H26 0.988532
O5 B7 1.370323
B7 O8 1.378850
O8 H27 0.973597
C9 C11 1.433016
C9 C10 1.395312
C10 H21 1.102189
C10 C14 1.427400
C11 H19 1.102038
C11 C12 1.388697
C12 H20 1.102565
C12 C13 1.425175
C13 C18 1.425838
C13 C14 1.443601
C14 C15 1.427177
C15 H24 1.101800
C15 C16 1.387639
C16 H25 1.101107
C16 C17 1.422298
C17 C18 1.387809
C17 H22 1.100658
C18 H23 1.101760
P28 C29 1.889039
P28 C63 1.877760
P28 C46 1.871903
C29 C30 1.544253
C29 H45 1.115263
C29 C42 1.540932
C30 H41 1.108146
C30 H40 1.113732
C30 C31 1.533704
C31 H39 1.113977
C31 C33 1.531975
C31 H32 1.110346
C33 C36 1.532517
C33 H34 1.112905
C33 H35 1.110473
C36 C42 1.535884
C36 H37 1.110490
C36 H38 1.114210
C42 H44 1.108461
C42 H43 1.111953
C46 C47 1.540332
C46 C60 1.536229
C46 H59 1.111180
C47 C49 1.533930
C47 H58 1.111758
C47 H48 1.109219
C49 H50 1.110785
C49 H51 1.112874
C49 C52 1.534053
C52 H53 1.110413
C52 C55 1.534565
C52 H54 1.113962
C55 H56 1.113185
C55 C60 1.536950
C55 H57 1.110635
C60 H62 1.110880
C60 H61 1.112938
C63 H64 1.114220
C63 C65 1.540974
C63 C77 1.541397
C65 H67 1.111014
C65 H66 1.108703
C65 C68 1.534955
C68 H69 1.113555
C68 H70 1.110379
C68 C71 1.532387
C71 C72 1.532145
C71 H76 1.110395
C71 H75 1.113046
C72 H74 1.110706
C72 C77 1.534600
C72 H73 1.113502
C77 H78 1.108541
C77 H79 1.110914
P80 C81 1.870298
P80 C98 1.885906
P80 C115 1.868981
C81 C82 1.544200
C81 H94 1.112539
C81 C95 1.539918
C82 C83 1.533161
C82 H92 1.111029
C82 H93 1.113704
C83 H84 1.113711
C83 C86 1.532456
C83 H85 1.109844
C86 C89 1.532708
C86 H87 1.110309
C86 H88 1.112908
C89 H90 1.113955
C89 C95 1.534294
C89 H91 1.110182
C95 H97 1.109518
C95 H96 1.108762
C98 H111 1.114466
C98 C99 1.541732
C98 C112 1.537910
C99 H110 1.112834
C99 H100 1.109331
C99 C101 1.533514
C101 H103 1.110710
C101 C104 1.533265
C101 H102 1.113645
C104 C107 1.533955
C104 H105 1.110277
C104 H106 1.113922
C107 H108 1.113556
C107 C112 1.536519
C107 H109 1.110488
C112 H113 1.109183
C112 H114 1.112123
C115 C116 1.542057
C115 H128 1.113653
C115 C129 1.537397
C116 C118 1.535720
C116 H117 1.110146
C116 H127 1.114002
C118 H120 1.110535
C118 C121 1.533763
C118 H119 1.111323
C121 C124 1.533673
C121 H123 1.114001
C121 H122 1.110312
C124 H126 1.110489
C124 C129 1.536148
C124 H125 1.113136
C129 H131 1.113220
C129 H130 1.109933

Solvation input

CPCM Dielectric -0.01434996Eh

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 -2928.16874455 Eh
Nuclear Repulsion 9714.06510965 Eh
Electronic Energy -12642.23385420 Eh
One Electron Energy -23419.98068380 Eh
Two Electron Energy 10777.74682960 Eh
Potential Energy -5767.12233765 Eh
Kinetic Energy 2838.95359310 Eh
Virial Ratio 2.03142536
MP2 Energy -2932.67774433 Eh
Dispersion correction -0.117267422 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 109.56208 -108.57960 0.98248
y 101.21540 -98.93707 2.27832
z -4.00419 3.04599 -0.95819
μ [Debye] 6.76049

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2928.16874455 Eh
CPCM Dielectric -0.01434996 Eh
Nuclear Repulsion 9714.06510965 Eh
MP2 Energy -2932.67774433 Eh
Dispersion correction -0.117267422 Eh

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