GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-02-ts-rxt-c1 3n-tbuxphos-02-ts-rxt-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/895
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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 O7 2.004497
Pd1 O2 2.095803
Pd1 P28 2.269965
O2 B5 1.578183
O2 H4 0.984844
O3 B5 1.441855
O3 H27 0.971474
B5 C9 1.653016
B5 O6 1.447059
O6 H26 0.972842
O7 H8 0.980604
C9 C11 1.435455
C9 C10 1.408319
C10 H21 1.103817
C10 C14 1.428688
C11 C12 1.383779
C11 H19 1.101387
C12 H20 1.102254
C12 C13 1.429408
C13 C18 1.423814
C13 C14 1.443098
C14 C15 1.425512
C15 H24 1.101416
C15 C16 1.388041
C16 C17 1.421043
C16 H25 1.100603
C17 H22 1.100765
C17 C18 1.388994
C18 H23 1.101570
P28 C42 1.927855
P28 C29 1.921644
P28 C55 1.865590
C29 C30 1.538559
C29 C34 1.534972
C29 C38 1.535441
C30 H32 1.110312
C30 H33 1.105979
C30 H31 1.109496
C34 H35 1.106273
C34 H36 1.105809
C34 H37 1.111049
C38 H41 1.109406
C38 H39 1.103822
C38 H40 1.106233
C42 C43 1.540795
C42 C51 1.538222
C42 C47 1.543514
C43 H44 1.105833
C43 H46 1.110683
C43 H45 1.107213
C47 H48 1.106602
C47 H50 1.110923
C47 H49 1.106253
C51 H53 1.106049
C51 H54 1.110743
C51 H52 1.106524
C55 C56 1.416971
C55 C64 1.427637
C56 C57 1.398693
C56 H63 1.095544
C57 C59 1.400081
C57 H58 1.100254
C59 C61 1.397923
C59 H60 1.100440
C61 H62 1.099509
C61 C64 1.416304
C64 C65 1.504470
C65 C92 1.426918
C65 C66 1.421118
C66 C67 1.524927
C66 C77 1.408971
C67 C73 1.535169
C67 H72 1.109206
C67 C68 1.542052
C68 H69 1.106848
C68 H71 1.109744
C68 H70 1.109718
C73 H74 1.110205
C73 H75 1.106532
C73 H76 1.109156
C77 H78 1.099111
C77 C79 1.404747
C79 C80 1.408998
C79 C82 1.524592
C80 H81 1.100805
C80 C92 1.404935
C82 C84 1.539155
C82 C88 1.538263
C82 H83 1.112022
C84 H86 1.109503
C84 H85 1.110070
C84 H87 1.108413
C88 H89 1.108364
C88 H91 1.109142
C88 H90 1.110133
C92 C93 1.528177
C93 C95 1.542562
C93 C99 1.535045
C93 H94 1.108979
C95 H96 1.109941
C95 H97 1.106460
C95 H98 1.109625
C99 H101 1.106390
C99 H100 1.109097
C99 H102 1.109925

Solvation input

CPCM Dielectric -0.01752100Eh

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 -2308.59430687 Eh
Nuclear Repulsion 7316.76371784 Eh
Electronic Energy -9625.35802470 Eh
One Electron Energy -17784.82456108 Eh
Two Electron Energy 8159.46653638 Eh
Potential Energy -4529.65611145 Eh
Kinetic Energy 2221.06180459 Eh
Virial Ratio 2.03941021
MP2 Energy -2312.42775562 Eh
Dispersion correction -0.100963983 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 51.89648 -51.99576 -0.09928
y -47.08044 43.70508 -3.37536
z 19.45716 -18.90841 0.54875
μ [Debye] 8.69578

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.59430687 Eh
CPCM Dielectric -0.017521 Eh
Nuclear Repulsion 7316.76371784 Eh
MP2 Energy -2312.42775562 Eh
Dispersion correction -0.100963983 Eh

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