GENERAL INFO

Title: /3i-pad3/3i-pad3-08-c3-boh3/3i-pad3-08-c3-boh3-orcasp 3i-pad3-08-c3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4542
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 2.329386
Pd1 O9 2.203951
Pd1 C17 1.961653
Pd1 O7 2.205565
O2 H3 0.972063
O2 B4 1.451840
B4 O5 1.440928
B4 O6 1.507241
B4 O7 1.545127
O5 H29 0.971437
O6 H30 0.974493
O7 H8 0.975007
O9 H11 0.978382
O9 H10 1.034582
H12 C14 1.100439
H13 C15 1.102030
C14 C17 1.429835
C14 C15 1.386545
C15 C18 1.427394
H16 C19 1.101612
C17 C20 1.392440
C18 C19 1.425017
C18 C21 1.443088
C19 C22 1.387891
C20 H24 1.102128
C20 C21 1.428967
C21 C25 1.426509
C22 C26 1.421272
C22 H23 1.100541
C25 H27 1.101587
C25 C26 1.387691
C26 H28 1.100820
P31 C82 1.957446
P31 C57 1.939250
P31 C32 1.955874
C32 C41 1.554813
C32 C33 1.550299
C32 C46 1.556221
C33 C36 1.546002
C33 H34 1.105228
C33 H35 1.109248
C36 C37 1.537239
C36 H48 1.111365
C36 C47 1.540190
C37 C39 1.536518
C37 H40 1.111452
C37 H38 1.112110
C39 C44 1.537675
C39 H45 1.111417
C39 C41 1.544506
C41 H42 1.106957
C41 H43 1.105106
C44 H56 1.111934
C44 C49 1.538218
C44 H55 1.110616
C46 H53 1.109217
C46 H52 1.106207
C46 C49 1.542584
C47 H51 1.112158
C47 C49 1.539795
C47 H50 1.111299
C49 H54 1.111482
C57 C76 1.550453
C57 C58 1.550719
C57 C79 1.554459
C58 C61 1.543581
C58 H60 1.110876
C58 H59 1.105829
C61 C63 1.539741
C61 H62 1.110903
C61 C73 1.536911
C63 C66 1.539196
C63 H64 1.111189
C63 H65 1.111620
C66 C68 1.539133
C66 C76 1.545292
C66 H67 1.110946
C68 H71 1.111445
C68 C69 1.539385
C68 H72 1.111240
C69 C73 1.537045
C69 C79 1.540698
C69 H70 1.111005
C73 H74 1.111101
C73 H75 1.111321
C76 H78 1.106162
C76 H77 1.106108
C79 H81 1.103783
C79 H80 1.112596
C82 C83 1.552295
C82 C101 1.554107
C82 C104 1.553677
C83 H84 1.108066
C83 C86 1.546372
C83 H85 1.104407
C86 C98 1.539459
C86 H87 1.111214
C86 C88 1.537846
C88 H90 1.111816
C88 C91 1.537423
C88 H89 1.111437
C91 C101 1.543719
C91 H92 1.110698
C91 C93 1.536546
C93 H96 1.110277
C93 C94 1.536537
C93 H97 1.111485
C94 C98 1.539356
C94 H95 1.111021
C94 C104 1.542307
C98 H99 1.111974
C98 H100 1.111214
C101 H103 1.098621
C101 H102 1.103134
C104 H105 1.104567
C104 H106 1.107080

Solvation input

CPCM Dielectric -0.01387543Eh

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 -2422.97178101 Eh
Nuclear Repulsion 7919.45201885 Eh
Electronic Energy -10342.42379986 Eh
One Electron Energy -19146.52521195 Eh
Two Electron Energy 8804.10141209 Eh
Potential Energy -4758.18951959 Eh
Kinetic Energy 2335.21773858 Eh
Virial Ratio 2.03757853
MP2 Energy -2426.99712755 Eh
Dispersion correction -0.105381921 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.36762 -29.48818 0.87944
y -138.69330 136.28269 -2.41061
z 59.53947 -59.61197 -0.07250
μ [Debye] 6.52490

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2422.97178101 Eh
CPCM Dielectric -0.01387543 Eh
Nuclear Repulsion 7919.45201885 Eh
MP2 Energy -2426.99712755 Eh
Dispersion correction -0.105381921 Eh

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