GENERAL INFO

Title: /3i-pad3/3i-pad3-07-ts-c2-c3/3i-pad3-07-ts-c2-c3-orcasp 3i-pad3-07-ts-c2-c3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4544
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 C17 1.953788
Pd1 P31 2.303033
Pd1 O7 2.216997
O2 H3 0.974436
O2 B4 1.496495
B4 O5 1.435932
B4 O6 1.474069
B4 O7 1.534080
O5 H29 0.971905
O6 H30 0.973468
O7 H8 0.974803
O9 H11 0.977103
O9 H10 1.002836
H12 C14 1.100244
H13 C15 1.102017
C14 C17 1.430893
C14 C15 1.387618
C15 C18 1.426606
H16 C19 1.101570
C17 C20 1.391684
C18 C19 1.425053
C18 C21 1.443310
C19 C22 1.387767
C20 H24 1.101642
C20 C21 1.428032
C21 C25 1.426727
C22 H23 1.100529
C22 C26 1.421434
C25 H27 1.101606
C25 C26 1.387442
C26 H28 1.100808
P31 C82 1.950539
P31 C57 1.942064
P31 C32 1.953841
C32 C41 1.553445
C32 C33 1.549361
C32 C46 1.557553
C33 C36 1.547153
C33 H34 1.106155
C33 H35 1.108799
C36 H48 1.111225
C36 C47 1.539924
C36 C37 1.538047
C37 C39 1.537487
C37 H40 1.111475
C37 H38 1.111857
C39 C41 1.543093
C39 H45 1.111268
C39 C44 1.538145
C41 H43 1.106059
C41 H42 1.107202
C44 C49 1.537558
C44 H55 1.111021
C44 H56 1.111601
C46 H52 1.105612
C46 H53 1.110836
C46 C49 1.540376
C47 C49 1.539706
C47 H50 1.111260
C47 H51 1.112038
C49 H54 1.110999
C57 C76 1.549935
C57 C58 1.551265
C57 C79 1.554563
C58 H59 1.105787
C58 C61 1.543298
C58 H60 1.110999
C61 C73 1.536591
C61 C63 1.539645
C61 H62 1.110914
C63 H65 1.111735
C63 C66 1.539516
C63 H64 1.111169
C66 H67 1.111002
C66 C68 1.539105
C66 C76 1.545672
C68 H71 1.111527
C68 C69 1.539220
C68 H72 1.111234
C69 C73 1.536724
C69 H70 1.110948
C69 C79 1.541143
C73 H74 1.110853
C73 H75 1.111348
C76 H78 1.106964
C76 H77 1.106378
C79 H81 1.103698
C79 H80 1.111459
C82 C83 1.551768
C82 C101 1.553711
C82 C104 1.553198
C83 H84 1.107520
C83 C86 1.546603
C83 H85 1.106079
C86 C98 1.539040
C86 H87 1.111207
C86 C88 1.538608
C88 H90 1.111806
C88 C91 1.538276
C88 H89 1.111386
C91 C101 1.542883
C91 H92 1.110739
C91 C93 1.536780
C93 H96 1.110620
C93 C94 1.536866
C93 H97 1.111462
C94 C98 1.538784
C94 H95 1.110967
C94 C104 1.542302
C98 H99 1.111947
C98 H100 1.111243
C101 H103 1.100915
C101 H102 1.103198
C104 H105 1.105126
C104 H106 1.106090

Solvation input

CPCM Dielectric -0.01401144Eh

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 -2422.96880612 Eh
Nuclear Repulsion 7924.70923054 Eh
Electronic Energy -10347.67803666 Eh
One Electron Energy -19156.65498753 Eh
Two Electron Energy 8808.97695087 Eh
Potential Energy -4758.23130754 Eh
Kinetic Energy 2335.26250142 Eh
Virial Ratio 2.03755736
MP2 Energy -2426.99479145 Eh
Dispersion correction -0.105543684 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.14446 -24.30787 0.83659
y -137.22326 134.69496 -2.52830
z 53.57074 -52.95778 0.61296
μ [Debye] 6.94609

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2422.96880612 Eh
CPCM Dielectric -0.01401144 Eh
Nuclear Repulsion 7924.70923054 Eh
MP2 Energy -2426.99479145 Eh
Dispersion correction -0.105543684 Eh

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