GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-32-ts-xb-t3 3p-me4tbuxphos-32-ts-xb-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/763
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 C7 2.028883
Pd1 O2 2.031268
Pd1 P24 2.438190
O2 H3 0.977960
O4 H6 0.982802
O4 H5 0.979750
C7 C9 1.437278
C7 C8 1.391545
C8 C12 1.428743
C8 H19 1.096712
C9 C10 1.389868
C9 H17 1.102682
C10 H18 1.102142
C10 C11 1.424782
C11 C16 1.425376
C11 C12 1.441788
C12 C13 1.426850
C13 H22 1.101756
C13 C14 1.387380
C14 H23 1.100787
C14 C15 1.421771
C15 H20 1.100589
C15 C16 1.387536
C16 H21 1.101575
P24 C73 1.932993
P24 C86 1.950282
P24 C25 1.881089
C25 C71 1.421712
C25 C26 1.430477
C26 C65 1.422193
C26 C27 1.512654
C27 C28 1.440460
C27 C54 1.437536
C28 C39 1.404767
C28 C29 1.533368
C29 C35 1.542179
C29 H34 1.106973
C29 C30 1.539394
C30 H31 1.108723
C30 H33 1.105790
C30 H32 1.110220
C35 H38 1.109288
C35 H37 1.103665
C35 H36 1.109909
C39 H40 1.101574
C39 C41 1.412137
C41 C52 1.398803
C41 C42 1.523060
C42 C48 1.531200
C42 H47 1.114045
C42 C43 1.543246
C43 H44 1.108595
C43 H46 1.108118
C43 H45 1.109049
C48 H49 1.108175
C48 H50 1.108905
C48 H51 1.108646
C52 H53 1.098048
C52 C54 1.416766
C54 C55 1.534541
C55 C61 1.542797
C55 C57 1.537606
C55 H56 1.107708
C57 H59 1.110561
C57 H58 1.108449
C57 H60 1.109084
C61 H63 1.109940
C61 H62 1.102466
C61 H64 1.109051
C65 C67 1.420409
C65 C66 1.512967
C66 H101 1.109323
C66 H100 1.102599
C66 H99 1.109312
C67 C70 1.509849
C67 C68 1.411956
C68 C71 1.421097
C68 C69 1.511040
C69 H105 1.102893
C69 H107 1.109859
C69 H106 1.110626
C70 H104 1.112234
C70 H102 1.107535
C70 H103 1.103706
C71 C72 1.502750
C72 H110 1.094810
C72 H109 1.107287
C72 H108 1.111977
C73 C82 1.534047
C73 C78 1.538971
C73 C74 1.541368
C74 H76 1.106620
C74 H75 1.111473
C74 H77 1.108335
C78 H80 1.104660
C78 H81 1.109141
C78 H79 1.111048
C82 H85 1.106249
C82 H83 1.111362
C82 H84 1.105301
C86 C95 1.546427
C86 C87 1.540303
C86 C91 1.535784
C87 H89 1.104939
C87 H90 1.104649
C87 H88 1.110788
C91 H93 1.107924
C91 H92 1.111011
C91 H94 1.105704
C95 H97 1.106114
C95 H98 1.107339
C95 H96 1.111399

Solvation input

CPCM Dielectric -0.01589411Eh

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 -2289.62433315 Eh
Nuclear Repulsion 7590.20136874 Eh
Electronic Energy -9879.82570189 Eh
One Electron Energy -18299.42275825 Eh
Two Electron Energy 8419.59705636 Eh
Potential Energy -4491.54053745 Eh
Kinetic Energy 2201.91620430 Eh
Virial Ratio 2.03983264
MP2 Energy -2293.5463663 Eh
Dispersion correction -0.108921153 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 48.46597 -46.75954 1.70643
y 96.38301 -93.97925 2.40376
z -1.12489 1.49573 0.37085
μ [Debye] 7.55196

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2289.62433315 Eh
CPCM Dielectric -0.01589411 Eh
Nuclear Repulsion 7590.20136874 Eh
MP2 Energy -2293.5463663 Eh
Dispersion correction -0.108921153 Eh

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