GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-31-xb 3p-me4tbuxphos-31-xb-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/764
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H61OPPd
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 O2 2.022411
Pd1 C4 2.030197
Pd1 C32 2.253181
Pd1 P21 2.429942
O2 H3 0.976907
C4 C6 1.428546
C4 C5 1.391913
C5 C9 1.428176
C5 H16 1.099414
C6 H14 1.099532
C6 C7 1.389007
C7 H15 1.102404
C7 C8 1.425460
C8 C9 1.442551
C8 C13 1.425318
C9 C10 1.426777
C10 C11 1.387794
C10 H19 1.101929
C11 H20 1.100933
C11 C12 1.421857
C12 C13 1.387908
C12 H17 1.100701
C13 H18 1.101784
P21 C70 1.938253
P21 C83 1.955505
P21 C22 1.873036
C22 C23 1.419846
C22 C31 1.426756
C23 C25 1.422055
C23 C24 1.504160
C24 H96 1.110666
C24 H97 1.109354
C24 H98 1.096642
C25 C27 1.414237
C25 C26 1.510929
C26 H100 1.109490
C26 H99 1.102536
C26 H101 1.110828
C27 C30 1.509746
C27 C28 1.421197
C28 C31 1.421813
C28 C29 1.513596
C29 H107 1.101980
C29 H106 1.110333
C29 H105 1.109150
C30 H103 1.110199
C30 H104 1.109958
C30 H102 1.102428
C31 C32 1.521872
C32 C33 1.450531
C32 C59 1.454476
C33 C44 1.417582
C33 C34 1.527023
C34 C40 1.540048
C34 H39 1.104978
C34 C35 1.535387
C35 H38 1.109358
C35 H37 1.106808
C35 H36 1.108724
C40 H41 1.109372
C40 H43 1.104924
C40 H42 1.109523
C44 C46 1.396177
C44 H45 1.098013
C46 C47 1.521871
C46 C57 1.412761
C47 H52 1.113454
C47 C48 1.530803
C47 C53 1.541164
C48 H50 1.110449
C48 H51 1.108128
C48 H49 1.107296
C53 H54 1.110223
C53 H55 1.109201
C53 H56 1.108304
C57 H58 1.101681
C57 C59 1.396687
C59 C60 1.523753
C60 C62 1.536673
C60 C66 1.538163
C60 H61 1.107275
C62 H64 1.109634
C62 H63 1.107744
C62 H65 1.109213
C66 H68 1.109509
C66 H67 1.106324
C66 H69 1.109345
C70 C79 1.542335
C70 C71 1.534945
C70 C75 1.535312
C71 H73 1.104839
C71 H72 1.110741
C71 H74 1.108405
C75 H77 1.105642
C75 H76 1.111438
C75 H78 1.104223
C79 H81 1.111510
C79 H82 1.106551
C79 H80 1.111340
C83 C92 1.536293
C83 C84 1.541938
C83 C88 1.539895
C84 H87 1.105483
C84 H86 1.106287
C84 H85 1.111164
C88 H91 1.105676
C88 H90 1.104558
C88 H89 1.110933
C92 H93 1.110815
C92 H94 1.103082
C92 H95 1.105498

Solvation input

CPCM Dielectric -0.01700991Eh

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 -2213.39765887 Eh
Nuclear Repulsion 7278.76973424 Eh
Electronic Energy -9492.16739311 Eh
One Electron Energy -17571.92252709 Eh
Two Electron Energy 8079.75513397 Eh
Potential Energy -4339.15845592 Eh
Kinetic Energy 2125.76079705 Eh
Virial Ratio 2.04122612
MP2 Energy -2217.2034394 Eh
Dispersion correction -0.106171448 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.99480 13.20778 -1.78702
y 87.56379 -84.81306 2.75073
z -53.65332 51.95777 -1.69555
μ [Debye] 9.38569

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2213.39765887 Eh
CPCM Dielectric -0.01700991 Eh
Nuclear Repulsion 7278.76973424 Eh
MP2 Energy -2217.2034394 Eh
Dispersion correction -0.106171448 Eh

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