GENERAL INFO

Title: /3e-pcy3/3e-pcy3-86-c2-naphboh2/3e-pcy3-86-c2-naphboh2-orcasp 3e-pcy3-86-c2-naphboh2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4802
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C38H53B2O6PPd
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 1.967817
Pd1 O2 2.222167
Pd1 P50 2.251417
Pd1 O7 2.216749
O2 H3 1.031837
O2 B4 1.412767
B4 O6 1.374918
B4 O5 1.364263
O5 H27 1.001209
O6 H26 0.976388
O7 H8 0.979823
O7 B28 1.531546
C9 C11 1.428490
C9 C10 1.393001
C10 H21 1.102147
C10 C14 1.429867
C11 C12 1.388036
C11 H19 1.100877
C12 C13 1.426374
C12 H20 1.101973
C13 C14 1.442938
C13 C18 1.425444
C14 C15 1.426304
C15 H24 1.101524
C15 C16 1.387443
C16 H25 1.100733
C16 C17 1.421351
C17 C18 1.387558
C17 H22 1.100506
C18 H23 1.101510
B28 O48 1.492341
B28 C31 1.620931
B28 O29 1.480163
O29 H30 0.972413
C31 C46 1.430460
C31 C32 1.394581
C32 H45 1.101756
C32 C33 1.425534
C33 C42 1.442591
C33 C34 1.426798
C34 C35 1.387435
C34 H41 1.102178
C35 H36 1.100741
C35 C37 1.422048
C37 C39 1.387578
C37 H38 1.100655
C39 H40 1.101595
C39 C42 1.425857
C42 C43 1.426393
C43 H44 1.101895
C43 C46 1.386888
C46 H47 1.102865
O48 H49 0.973555
P50 C85 1.876104
P50 C51 1.884235
P50 C68 1.869091
C51 H67 1.114832
C51 C52 1.544702
C51 C64 1.539858
C52 H62 1.113466
C52 C53 1.533561
C52 H63 1.107850
C53 H54 1.109774
C53 H61 1.113726
C53 C55 1.532341
C55 H56 1.113200
C55 H57 1.109962
C55 C58 1.532494
C58 C64 1.535447
C58 H59 1.110441
C58 H60 1.113649
C64 H65 1.110155
C64 H66 1.108262
C68 C82 1.543732
C68 C69 1.538658
C68 H81 1.111668
C69 H71 1.112432
C69 H70 1.111020
C69 C72 1.536389
C72 C75 1.533206
C72 H73 1.110361
C72 H74 1.112311
C75 C78 1.532889
C75 H76 1.114266
C75 H77 1.109973
C78 H79 1.108495
C78 H80 1.109974
C78 C82 1.535387
C82 H83 1.110903
C82 H84 1.110685
C85 C99 1.539802
C85 H86 1.115301
C85 C87 1.541542
C87 H88 1.108950
C87 H98 1.108506
C87 C89 1.535282
C89 H91 1.113889
C89 H90 1.109988
C89 C92 1.531649
C92 C93 1.531542
C92 H96 1.113223
C92 H97 1.110015
C93 C99 1.534764
C93 H95 1.113868
C93 H94 1.110043
C99 H100 1.108958
C99 H101 1.107638

Solvation input

CPCM Dielectric -0.01821896Eh

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 -2444.00745672 Eh
Nuclear Repulsion 7441.90028249 Eh
Electronic Energy -9885.90773921 Eh
One Electron Energy -18221.17866725 Eh
Two Electron Energy 8335.27092803 Eh
Potential Energy -4800.20526018 Eh
Kinetic Energy 2356.19780346 Eh
Virial Ratio 2.03726752
MP2 Energy -2447.98290222 Eh
Dispersion correction -0.094931083 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 51.34192 -51.19250 0.14941
y -108.35217 105.45136 -2.90081
z -39.85154 39.31987 -0.53167
μ [Debye] 7.50571

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2444.00745672 Eh
CPCM Dielectric -0.01821896 Eh
Nuclear Repulsion 7441.90028249 Eh
MP2 Energy -2447.98290222 Eh
Dispersion correction -0.094931083 Eh

Report data Creative Commons License
This HTML file Creative Commons License