GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-73-ts-t4ob-t5ob/3w-tbuxphos-73-ts-t4ob-t5ob-orcasp 3w-tbuxphos-73-ts-t4ob-t5ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3552
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 O2 2.042798
Pd1 P28 2.283452
Pd1 O25 1.990498
O2 B3 1.343222
B3 O4 1.398344
B3 O5 1.402780
O4 H27 0.973583
O5 H7 0.973951
H6 C8 1.099668
C8 C10 1.431367
C8 C9 1.390542
C9 H20 1.101131
C9 C13 1.426916
C10 C11 1.395115
C10 H18 1.097314
C11 H19 1.098417
C11 C12 1.420350
C12 C13 1.447055
C12 C17 1.425453
C13 C14 1.427363
C14 C15 1.386462
C14 H23 1.101283
C15 C16 1.422353
C15 H24 1.100596
C16 C17 1.385335
C16 H21 1.100246
C17 H22 1.100514
O25 H26 0.978872
P28 C29 1.952750
P28 C42 1.932173
P28 C55 1.865186
C29 C38 1.539766
C29 C34 1.540457
C29 C30 1.542092
C30 H31 1.110859
C30 H33 1.103627
C30 H32 1.107064
C34 H35 1.111036
C34 H36 1.106648
C34 H37 1.106622
C38 H41 1.105925
C38 H39 1.110710
C38 H40 1.105881
C42 C51 1.536809
C42 C47 1.539174
C42 C43 1.540986
C43 H46 1.107615
C43 H45 1.111349
C43 H44 1.107301
C47 H49 1.110939
C47 H48 1.103263
C47 H50 1.106162
C51 H53 1.103004
C51 H54 1.106651
C51 H52 1.110804
C55 C56 1.417347
C55 C64 1.428196
C56 H57 1.095463
C56 C58 1.398483
C58 H59 1.100317
C58 C60 1.399897
C60 H63 1.100515
C60 C61 1.397676
C61 H62 1.099422
C61 C64 1.416954
C64 C65 1.504058
C65 C92 1.420549
C65 C66 1.424966
C66 C77 1.404516
C66 C67 1.528231
C67 C68 1.534674
C67 H72 1.109108
C67 C73 1.542291
C68 H70 1.109371
C68 H71 1.110210
C68 H69 1.104191
C73 H74 1.110025
C73 H75 1.110148
C73 H76 1.106126
C77 C79 1.405202
C77 H78 1.100838
C79 C80 1.523879
C79 C90 1.401717
C80 C82 1.535211
C80 C86 1.539984
C80 H81 1.114143
C82 H85 1.109852
C82 H84 1.108783
C82 H83 1.108795
C86 H88 1.108289
C86 H89 1.109948
C86 H87 1.110054
C90 H91 1.097923
C90 C92 1.405956
C92 C93 1.524862
C93 C95 1.535004
C93 H94 1.107423
C93 C99 1.541662
C95 H96 1.104818
C95 H97 1.110152
C95 H98 1.108694
C99 H100 1.106826
C99 H101 1.109856
C99 H102 1.110054

Solvation input

CPCM Dielectric -0.01655626Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
B 1.9200
H 1.2000
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2308.63956975 Eh
Nuclear Repulsion 7370.21624089 Eh
Electronic Energy -9678.85581064 Eh
One Electron Energy -17893.73865221 Eh
Two Electron Energy 8214.88284157 Eh
Potential Energy -4529.71170782 Eh
Kinetic Energy 2221.07213807 Eh
Virial Ratio 2.03942575
MP2 Energy -2312.46783288 Eh
Dispersion correction -0.100487996 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 64.99792 -65.48868 -0.49076
y -82.32833 81.32749 -1.00084
z -22.19167 23.65592 1.46424
μ [Debye] 4.67755

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.63956975 Eh
CPCM Dielectric -0.01655626 Eh
Nuclear Repulsion 7370.21624089 Eh
MP2 Energy -2312.46783288 Eh
Dispersion correction -0.100487996 Eh

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