GENERAL INFO

Title: /3i-pad3/3i-pad3-22-c5/3i-pad3-22-c5-orcasp 3i-pad3-22-c5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4514
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H58BO5PPd
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 O2 2.139015
Pd1 C10 1.960064
Pd1 P31 2.326972
O2 B4 1.353138
H3 O27 1.015366
B4 O5 1.416362
B4 O6 1.402492
O5 H29 0.976377
O6 H30 0.993334
O7 H9 0.997552
O7 H8 0.974134
C10 C11 1.391502
C10 C12 1.429371
C11 C15 1.427496
C11 H22 1.101359
C12 H20 1.100348
C12 C13 1.388533
C13 H21 1.102149
C13 C14 1.426082
C14 C19 1.425563
C14 C15 1.443808
C15 C16 1.427298
C16 C17 1.387150
C16 H25 1.101463
C17 C18 1.421848
C17 H26 1.100797
C18 H23 1.100540
C18 C19 1.387323
C19 H24 1.101637
O27 H28 0.990971
P31 C32 1.953816
P31 C57 1.935024
P31 C82 1.951337
C32 C46 1.554027
C32 C41 1.549686
C32 C33 1.558147
C33 C36 1.541879
C33 H34 1.110785
C33 H35 1.105502
C36 C47 1.537553
C36 H48 1.110798
C36 C37 1.539794
C37 H40 1.111219
C37 H38 1.111962
C37 C39 1.539807
C39 H45 1.111178
C39 C44 1.537341
C39 C41 1.545539
C41 H42 1.105632
C41 H43 1.109407
C44 C49 1.537001
C44 H56 1.111410
C44 H55 1.111740
C46 H52 1.103850
C46 H53 1.106297
C46 C49 1.543949
C47 H50 1.111517
C47 C49 1.537302
C47 H51 1.110048
C49 H54 1.110898
C57 C76 1.555505
C57 C79 1.550817
C57 C58 1.549690
C58 H59 1.106750
C58 H60 1.107041
C58 C61 1.546050
C61 C73 1.539329
C61 C63 1.539760
C61 H62 1.111119
C63 C66 1.539380
C63 H64 1.111304
C63 H65 1.111753
C66 H67 1.110784
C66 C68 1.537168
C66 C76 1.540990
C68 H71 1.110387
C68 H72 1.111851
C68 C69 1.537178
C69 C73 1.539756
C69 C79 1.543162
C69 H70 1.111003
C73 H75 1.111205
C73 H74 1.111926
C76 H78 1.110607
C76 H77 1.104494
C79 H81 1.109382
C79 H80 1.106397
C82 C83 1.553308
C82 C101 1.551839
C82 C104 1.555314
C83 H84 1.104733
C83 H85 1.109295
C83 C86 1.542405
C86 C98 1.536453
C86 C88 1.540124
C86 H87 1.111041
C88 H90 1.112066
C88 C91 1.539731
C88 H89 1.111163
C91 C93 1.537902
C91 C101 1.545740
C91 H92 1.111150
C93 H96 1.111698
C93 C94 1.537148
C93 H97 1.111458
C94 C98 1.536699
C94 H95 1.110611
C94 C104 1.543734
C98 H99 1.110579
C98 H100 1.111468
C101 H103 1.108329
C101 H102 1.104439
C104 H106 1.102821
C104 H105 1.098518

Solvation input

CPCM Dielectric -0.01369678Eh

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 -2422.96001777 Eh
Nuclear Repulsion 7910.26772368 Eh
Electronic Energy -10333.22774145 Eh
One Electron Energy -19127.57687959 Eh
Two Electron Energy 8794.34913814 Eh
Potential Energy -4758.15771019 Eh
Kinetic Energy 2335.19769243 Eh
Virial Ratio 2.03758240
MP2 Energy -2426.99020242 Eh
Dispersion correction -0.105492489 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 39.27102 -38.41353 0.85749
y -119.35347 117.36696 -1.98651
z -89.97380 88.29343 -1.68037
μ [Debye] 6.96339

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2422.96001777 Eh
CPCM Dielectric -0.01369678 Eh
Nuclear Repulsion 7910.26772368 Eh
MP2 Energy -2426.99020242 Eh
Dispersion correction -0.105492489 Eh

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