GENERAL INFO

Title: /3i-pad3/3i-pad3-24-t5/3i-pad3-24-t5-orcasp 3i-pad3-24-t5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4510
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 C10 2.014778
Pd1 O27 1.986579
Pd1 O2 2.197339
Pd1 P31 2.484815
O2 H3 0.976441
O2 B4 1.414031
B4 O5 1.372230
B4 O6 1.369614
O5 H30 0.972687
O6 H29 0.984856
O7 H8 0.976544
O7 H9 0.981171
C10 C11 1.398010
C10 C12 1.432257
C11 H22 1.104134
C11 C15 1.429562
C12 H20 1.102107
C12 C13 1.390428
C13 H21 1.102328
C13 C14 1.424365
C14 C15 1.444365
C14 C19 1.426262
C15 C16 1.427689
C16 C17 1.386468
C16 H25 1.101615
C17 C18 1.422330
C17 H26 1.100726
C18 H23 1.100538
C18 C19 1.386751
C19 H24 1.101527
O27 H28 0.977359
P31 C82 1.933229
P31 C32 1.942097
P31 C57 1.941437
C32 C41 1.552487
C32 C46 1.549754
C32 C33 1.556056
C33 H35 1.112074
C33 C36 1.542437
C33 H34 1.107405
C36 H48 1.110898
C36 C47 1.539484
C36 C37 1.536732
C37 C39 1.536647
C37 H38 1.111209
C37 H40 1.111199
C39 C44 1.539395
C39 H45 1.110794
C39 C41 1.543767
C41 H42 1.110748
C41 H43 1.105193
C44 H56 1.111274
C44 H55 1.111412
C44 C49 1.538832
C46 H52 1.106654
C46 C49 1.544407
C46 H53 1.107062
C47 H50 1.111056
C47 H51 1.111695
C47 C49 1.539627
C49 H54 1.110934
C57 C76 1.552036
C57 C58 1.548283
C57 C79 1.558444
C58 H60 1.106596
C58 C61 1.545296
C58 H59 1.108593
C61 C63 1.538965
C61 H62 1.111131
C61 C73 1.540127
C63 H65 1.111900
C63 H64 1.111371
C63 C66 1.538325
C66 C76 1.542599
C66 H67 1.110991
C66 C68 1.537230
C68 C69 1.537363
C68 H72 1.111586
C68 H71 1.110255
C69 C73 1.539942
C69 C79 1.541149
C69 H70 1.110705
C73 H75 1.111478
C73 H74 1.111511
C76 H77 1.106600
C76 H78 1.104574
C79 H81 1.111341
C79 H80 1.104283
C82 C104 1.549287
C82 C101 1.559409
C82 C83 1.555401
C83 H85 1.106692
C83 C86 1.541983
C83 H84 1.108520
C86 H87 1.111248
C86 C88 1.536956
C86 C98 1.538993
C88 H90 1.109672
C88 H89 1.112016
C88 C91 1.537024
C91 C101 1.542633
C91 H92 1.111219
C91 C93 1.539433
C93 C94 1.539546
C93 H97 1.111818
C93 H96 1.112151
C94 C104 1.546187
C94 H95 1.111550
C94 C98 1.539350
C98 H100 1.111605
C98 H99 1.112142
C101 H102 1.109280
C101 H103 1.103189
C104 H105 1.107732
C104 H106 1.108515

Solvation input

CPCM Dielectric -0.01470652Eh

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 -2422.94118265 Eh
Nuclear Repulsion 7712.51679037 Eh
Electronic Energy -10135.45797302 Eh
One Electron Energy -18732.04514763 Eh
Two Electron Energy 8596.58717461 Eh
Potential Energy -4758.06204177 Eh
Kinetic Energy 2335.12085912 Eh
Virial Ratio 2.03760847
MP2 Energy -2426.95802554 Eh
Dispersion correction -0.102095974 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 110.60327 -108.66520 1.93807
y -8.74022 9.43604 0.69582
z -59.49613 59.10239 -0.39374
μ [Debye] 5.32889

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2422.94118265 Eh
CPCM Dielectric -0.01470652 Eh
Nuclear Repulsion 7712.51679037 Eh
MP2 Energy -2426.95802554 Eh
Dispersion correction -0.102095974 Eh

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