GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-20-ts-t3-t4/3y-me4tbuxphos-20-ts-t3-t4-orcasp 3y-me4tbuxphos-20-ts-t3-t4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3366
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H63O2PPd
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 O4 2.140107
Pd1 C7 2.208483
Pd1 H5 1.930215
Pd1 O2 1.999723
Pd1 P24 2.358157
O2 H3 0.977393
O4 H6 0.982998
O4 H5 1.323915
H5 C7 1.342161
C7 C8 1.398134
C7 C9 1.434870
C8 C12 1.424222
C8 H19 1.100058
C9 H17 1.101649
C9 C10 1.385194
C10 C11 1.428787
C10 H18 1.101860
C11 C16 1.424835
C11 C12 1.443936
C12 C13 1.426551
C13 H22 1.101662
C13 C14 1.386635
C14 H23 1.100557
C14 C15 1.421906
C15 C16 1.388090
C15 H20 1.100751
C16 H21 1.101370
P24 C25 1.932944
P24 C38 1.972059
P24 C51 1.903453
C25 C30 1.535984
C25 C34 1.541681
C25 C26 1.540237
C26 H28 1.111155
C26 H27 1.108769
C26 H29 1.106632
C30 H33 1.104046
C30 H32 1.111075
C30 H31 1.105622
C34 H35 1.111204
C34 H36 1.108471
C34 H37 1.106997
C38 C47 1.549475
C38 C43 1.536693
C38 C39 1.543559
C39 H42 1.105782
C39 H40 1.103619
C39 H41 1.110421
C43 H44 1.107068
C43 H46 1.106276
C43 H45 1.111098
C47 H48 1.111364
C47 H50 1.103533
C47 H49 1.106728
C51 C106 1.425348
C51 C52 1.434991
C52 C91 1.425355
C52 C53 1.507341
C53 C80 1.429898
C53 C54 1.427021
C54 C70 1.529125
C54 C55 1.408498
C55 H69 1.099891
C55 C56 1.403729
C56 C57 1.521538
C56 C67 1.405054
C57 H62 1.112790
C57 C58 1.538148
C57 C63 1.538532
C58 H59 1.109465
C58 H61 1.109954
C58 H60 1.108404
C63 H66 1.108344
C63 H64 1.109311
C63 H65 1.109758
C67 H68 1.100457
C67 C80 1.409194
C70 C71 1.539629
C70 C75 1.534041
C70 H79 1.105467
C71 H72 1.109779
C71 H73 1.104464
C71 H74 1.109182
C75 H77 1.107876
C75 H76 1.110797
C75 H78 1.105127
C80 C81 1.532461
C81 H86 1.107523
C81 C82 1.540546
C81 C87 1.538444
C82 H85 1.109513
C82 H83 1.104791
C82 H84 1.110101
C87 H88 1.109852
C87 H89 1.108784
C87 H90 1.107613
C91 C92 1.515322
C91 C96 1.418908
C92 H93 1.101669
C92 H95 1.108693
C92 H94 1.109854
C96 C101 1.410525
C96 C97 1.509398
C97 H98 1.111884
C97 H99 1.103547
C97 H100 1.107740
C101 C106 1.421527
C101 C102 1.511240
C102 H104 1.102750
C102 H103 1.109941
C102 H105 1.110459
C106 C107 1.501662
C107 H109 1.111869
C107 H110 1.106943
C107 H108 1.092293

Solvation input

CPCM Dielectric -0.01508990Eh

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 -2289.60592965 Eh
Nuclear Repulsion 7537.14817606 Eh
Electronic Energy -9826.75410571 Eh
One Electron Energy -18193.65333103 Eh
Two Electron Energy 8366.89922533 Eh
Potential Energy -4491.36630021 Eh
Kinetic Energy 2201.76037056 Eh
Virial Ratio 2.03989787
MP2 Energy -2293.52640877 Eh
Dispersion correction -0.105925210 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 111.44235 -110.08955 1.35280
y -22.74291 21.65516 -1.08774
z 39.81418 -39.20769 0.60650
μ [Debye] 4.67380

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2289.60592965 Eh
CPCM Dielectric -0.0150899 Eh
Nuclear Repulsion 7537.14817606 Eh
MP2 Energy -2293.52640877 Eh
Dispersion correction -0.105925210 Eh

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