GENERAL INFO

Title: /2k-pad3/2k-pad3-23-ts-c5-c6 2k-pad3-23-ts-c5-c6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1550
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 P31 2.327004
Pd1 O2 2.174504
Pd1 C10 2.243211
Pd1 O27 2.058888
O2 B4 1.512826
O2 H3 1.006885
B4 O5 1.435987
B4 O7 1.544049
B4 O6 1.455341
O5 H29 0.971310
O6 H30 0.972070
O7 H9 0.978051
O7 H8 1.290154
H8 C10 1.361491
C10 C12 1.437856
C10 C11 1.403907
C11 C15 1.426119
C11 H22 1.103046
C12 C13 1.383359
C12 H20 1.101792
C13 H21 1.101943
C13 C14 1.428659
C14 C19 1.424356
C14 C15 1.443896
C15 C16 1.426612
C16 H25 1.101319
C16 C17 1.387019
C17 C18 1.421641
C17 H26 1.100440
C18 C19 1.388305
C18 H23 1.100657
C19 H24 1.101368
O27 H28 0.988860
P31 C32 1.953675
P31 C57 1.930992
P31 C82 1.951170
C32 C41 1.551864
C32 C46 1.554830
C32 C33 1.557695
C33 C36 1.542350
C33 H34 1.105566
C33 H35 1.104758
C36 H48 1.110996
C36 C37 1.539112
C36 C47 1.537527
C37 C39 1.539513
C37 H40 1.111511
C37 H38 1.112173
C39 H45 1.111448
C39 C44 1.537237
C39 C41 1.546402
C41 H43 1.109113
C41 H42 1.105161
C44 H56 1.111658
C44 C49 1.537021
C44 H55 1.111920
C46 H53 1.106362
C46 C49 1.542778
C46 H52 1.105265
C47 H50 1.111869
C47 C49 1.537708
C47 H51 1.109530
C49 H54 1.111167
C57 C76 1.557132
C57 C79 1.549879
C57 C58 1.550232
C58 H59 1.106481
C58 H60 1.107035
C58 C61 1.546023
C61 C63 1.539539
C61 C73 1.539100
C61 H62 1.111107
C63 C66 1.539628
C63 H64 1.111457
C63 H65 1.111458
C66 H67 1.110609
C66 C68 1.537146
C66 C76 1.540442
C68 H72 1.111517
C68 H71 1.110946
C68 C69 1.537319
C69 H70 1.111225
C69 C79 1.542305
C69 C73 1.539540
C73 H75 1.111246
C73 H74 1.111840
C76 H77 1.103967
C76 H78 1.111408
C79 H81 1.108132
C79 H80 1.107184
C82 C83 1.553337
C82 C104 1.546623
C82 C101 1.550766
C83 H84 1.104102
C83 C86 1.543505
C83 H85 1.110999
C86 C88 1.540322
C86 H87 1.111005
C86 C98 1.536597
C88 H90 1.111922
C88 C91 1.539758
C88 H89 1.111192
C91 C101 1.545232
C91 H92 1.111120
C91 C93 1.538156
C93 C94 1.537198
C93 H97 1.111434
C93 H96 1.111767
C94 C104 1.541880
C94 H95 1.110184
C94 C98 1.535961
C98 H100 1.111508
C98 H99 1.110557
C101 H103 1.108071
C101 H102 1.104276
C104 H106 1.102197
C104 H105 1.099758

Solvation input

CPCM Dielectric -0.01356993Eh

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 -2422.89261115 Eh
Nuclear Repulsion 7928.11624116 Eh
Electronic Energy -10351.00885231 Eh
One Electron Energy -19163.59433742 Eh
Two Electron Energy 8812.58548511 Eh
Potential Energy -4757.95146683 Eh
Kinetic Energy 2335.05885568 Eh
Virial Ratio 2.03761522
MP2 Energy -2426.92537891 Eh
Dispersion correction -0.105342871 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 40.71067 -41.09647 -0.38580
y -129.50866 126.78198 -2.72668
z -74.76456 73.10729 -1.65727
μ [Debye] 8.16948

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2422.89261115 Eh
CPCM Dielectric -0.01356993 Eh
Nuclear Repulsion 7928.11624116 Eh
MP2 Energy -2426.92537891 Eh
Dispersion correction -0.105342871 Eh

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