GENERAL INFO

Title: /2k-pad3/2k-pad3-20-ts-t3-t4 2k-pad3-20-ts-t3-t4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1553
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H55O2PPd
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 H5 1.939887
Pd1 O4 2.156059
Pd1 P24 2.347896
Pd1 C7 2.197674
Pd1 O2 1.997215
O2 H3 0.978751
O4 H6 0.978798
O4 H5 1.286554
H5 C7 1.372710
C7 C9 1.435053
C7 C8 1.398638
C8 C12 1.424596
C8 H19 1.102927
C9 H17 1.102504
C9 C10 1.385611
C10 C11 1.428435
C10 H18 1.101990
C11 C16 1.424767
C11 C12 1.444446
C12 C13 1.426602
C13 H22 1.101321
C13 C14 1.386661
C14 H23 1.100572
C14 C15 1.421649
C15 H20 1.100726
C15 C16 1.387879
C16 H21 1.101389
P24 C50 1.942789
P24 C25 1.931733
P24 C75 1.936563
C25 C39 1.550739
C25 C34 1.551541
C25 C26 1.553615
C26 H27 1.102064
C26 C29 1.540398
C26 H28 1.107720
C29 C30 1.536643
C29 H41 1.110626
C29 C40 1.539800
C30 H33 1.111694
C30 H31 1.110862
C30 C32 1.536480
C32 C37 1.539543
C32 H38 1.111123
C32 C34 1.543391
C34 H35 1.110544
C34 H36 1.106300
C37 H49 1.111294
C37 H48 1.111900
C37 C42 1.538994
C39 H45 1.106619
C39 H46 1.107740
C39 C42 1.545557
C40 H43 1.111546
C40 C42 1.539602
C40 H44 1.111518
C42 H47 1.111223
C50 C51 1.548866
C50 C69 1.554823
C50 C72 1.557951
C51 H52 1.108759
C51 C54 1.545238
C51 H53 1.106951
C54 H55 1.111270
C54 C66 1.539978
C54 C56 1.538517
C56 H58 1.111756
C56 H57 1.111641
C56 C59 1.538440
C59 C69 1.542714
C59 H60 1.111024
C59 C61 1.537186
C61 H65 1.111796
C61 H64 1.110512
C61 C62 1.537203
C62 C72 1.541634
C62 H63 1.111234
C62 C66 1.539835
C66 H68 1.111410
C66 H67 1.112065
C69 H70 1.106243
C69 H71 1.109740
C72 H74 1.110107
C72 H73 1.105607
C75 C97 1.549740
C75 C76 1.553193
C75 C94 1.558333
C76 H78 1.105850
C76 C79 1.540821
C76 H77 1.110440
C79 H80 1.111206
C79 C81 1.536697
C79 C91 1.539935
C81 C84 1.536874
C81 H82 1.111550
C81 H83 1.111130
C84 C86 1.539111
C84 C94 1.543346
C84 H85 1.110712
C86 H89 1.111580
C86 H90 1.111633
C86 C87 1.539149
C87 C97 1.545984
C87 H88 1.111166
C87 C91 1.539493
C91 H93 1.111219
C91 H92 1.111844
C94 H96 1.102357
C94 H95 1.107532
C97 H98 1.106657
C97 H99 1.108276

Solvation input

CPCM Dielectric -0.01245377Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2170.98585342 Eh
Nuclear Repulsion 6614.15700659 Eh
Electronic Energy -8785.14286001 Eh
One Electron Energy -16191.20616753 Eh
Two Electron Energy 7406.06330752 Eh
Potential Energy -4254.80430295 Eh
Kinetic Energy 2083.81844953 Eh
Virial Ratio 2.04183061
MP2 Energy -2174.63336373 Eh
Dispersion correction -0.094264835 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 127.05434 -125.52807 1.52627
y 32.60358 -32.93386 -0.33028
z -1.71833 1.58836 -0.12997
μ [Debye] 3.98300

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2170.98585342 Eh
CPCM Dielectric -0.01245377 Eh
Nuclear Repulsion 6614.15700659 Eh
MP2 Energy -2174.63336373 Eh
Dispersion correction -0.094264835 Eh

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