GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-16-t2-h2o 3n-tbuxphos-16-t2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/881
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H58BO5PPd
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 C10 2.003721
Pd1 O2 2.204728
Pd1 O27 1.994125
Pd1 P31 2.479882
O2 H3 0.987060
O2 B4 1.411046
B4 O5 1.375055
B4 O6 1.354316
O5 H30 0.973385
O6 H29 1.004808
O7 H8 0.982872
O7 H9 0.979444
C10 C11 1.395825
C10 C12 1.433735
C11 H22 1.102760
C11 C15 1.428795
C12 H20 1.100113
C12 C13 1.391506
C13 H21 1.102362
C13 C14 1.426728
C14 C19 1.426822
C14 C15 1.445303
C15 C16 1.427727
C16 H25 1.101365
C16 C17 1.386928
C17 H26 1.100703
C17 C18 1.422502
C18 H23 1.100477
C18 C19 1.387248
C19 H24 1.101539
O27 H28 0.977149
P31 C45 1.933447
P31 C58 1.871115
P31 C32 1.934642
C32 C37 1.539302
C32 C33 1.541400
C32 C41 1.538397
C33 H35 1.108375
C33 H36 1.111233
C33 H34 1.107839
C37 H40 1.105729
C37 H38 1.111487
C37 H39 1.108918
C41 H43 1.104479
C41 H44 1.106163
C41 H42 1.111304
C45 C54 1.538442
C45 C50 1.535819
C45 C46 1.542684
C46 H47 1.111103
C46 H48 1.105716
C46 H49 1.105719
C50 H51 1.106458
C50 H52 1.111537
C50 H53 1.106564
C54 H55 1.107818
C54 H56 1.110444
C54 H57 1.104350
C58 C59 1.427041
C58 C104 1.416413
C59 C98 1.416641
C59 C60 1.505849
C60 C87 1.419872
C60 C61 1.428585
C61 C77 1.531625
C61 C62 1.410565
C62 H76 1.102241
C62 C63 1.410927
C63 C64 1.524686
C63 C74 1.402120
C64 C70 1.541746
C64 H69 1.110453
C64 C65 1.532366
C65 H67 1.109897
C65 H68 1.108250
C65 H66 1.107880
C70 H73 1.108230
C70 H71 1.109477
C70 H72 1.110046
C74 C87 1.409205
C74 H75 1.098862
C77 C83 1.542158
C77 C78 1.536757
C77 H82 1.108391
C78 H79 1.108955
C78 H80 1.105179
C78 H81 1.108533
C83 H85 1.106539
C83 H84 1.109878
C83 H86 1.109321
C87 C88 1.522657
C88 C89 1.541003
C88 H97 1.106492
C88 C93 1.533898
C89 H90 1.110140
C89 H91 1.108027
C89 H92 1.109475
C93 H96 1.109056
C93 H95 1.110515
C93 H94 1.110021
C98 C100 1.398235
C98 H99 1.100346
C100 H101 1.100523
C100 C102 1.400396
C102 H103 1.100498
C102 C104 1.399600
C104 H105 1.094995

Solvation input

CPCM Dielectric -0.01625455Eh

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 -2384.89055770 Eh
Nuclear Repulsion 7592.64309682 Eh
Electronic Energy -9977.53365452 Eh
One Electron Energy -18441.44364739 Eh
Two Electron Energy 8463.90999287 Eh
Potential Energy -4682.00947767 Eh
Kinetic Energy 2297.11891997 Eh
Virial Ratio 2.03820944
MP2 Energy -2388.84339113 Eh
Dispersion correction -0.101593271 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 89.54676 -87.93191 1.61485
y 51.70178 -51.14271 0.55907
z -7.22212 7.84303 0.62091
μ [Debye] 4.62149

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2384.8905577 Eh
CPCM Dielectric -0.01625455 Eh
Nuclear Repulsion 7592.64309682 Eh
MP2 Energy -2388.84339113 Eh
Dispersion correction -0.101593271 Eh

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