GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-17-ts-t2-t3 3n-tbuxphos-17-ts-t2-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/880
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 C12 2.007644
Pd1 O2 2.010808
Pd1 P31 2.466216
O2 H3 0.977296
O4 H5 0.984357
O4 H6 0.983550
O7 B9 1.379555
O7 H8 0.992114
B9 O11 1.379373
B9 O10 1.372688
O10 H29 0.973351
O11 H30 0.973954
C12 C14 1.431435
C12 C13 1.394955
C13 C17 1.430953
C13 H24 1.102917
C14 C15 1.387696
C14 H22 1.099841
C15 C16 1.426280
C15 H23 1.102579
C16 C21 1.425210
C16 C17 1.441751
C17 C18 1.425809
C18 H27 1.100722
C18 C19 1.387615
C19 H28 1.100777
C19 C20 1.421048
C20 H25 1.100577
C20 C21 1.387697
C21 H26 1.101608
P31 C45 1.944790
P31 C32 1.932423
P31 C58 1.875228
C32 C37 1.536674
C32 C33 1.538210
C32 C41 1.534798
C33 H34 1.106443
C33 H35 1.111003
C33 H36 1.105320
C37 H40 1.106713
C37 H39 1.111351
C37 H38 1.104472
C41 H42 1.110823
C41 H43 1.102978
C41 H44 1.104430
C45 C46 1.541287
C45 C54 1.547024
C45 C50 1.540220
C46 H47 1.111298
C46 H48 1.108037
C46 H49 1.107285
C50 H51 1.106116
C50 H53 1.106189
C50 H52 1.111007
C54 H57 1.107122
C54 H55 1.111275
C54 H56 1.107120
C58 C104 1.417082
C58 C59 1.426679
C59 C60 1.506659
C59 C98 1.418882
C60 C61 1.426765
C60 C87 1.427652
C61 C77 1.528100
C61 C62 1.410511
C62 H76 1.100454
C62 C63 1.404179
C63 C64 1.521313
C63 C74 1.403796
C64 C65 1.539034
C64 C70 1.537083
C64 H69 1.112739
C65 H68 1.109994
C65 H66 1.109432
C65 H67 1.108149
C70 H71 1.109554
C70 H72 1.108159
C70 H73 1.108780
C74 H75 1.099415
C74 C87 1.408625
C77 C78 1.539356
C77 C83 1.540737
C77 H82 1.108967
C78 H79 1.108624
C78 H81 1.106482
C78 H80 1.109378
C83 H86 1.109415
C83 H85 1.106536
C83 H84 1.109701
C87 C88 1.527165
C88 C93 1.533862
C88 H97 1.108667
C88 C89 1.541937
C89 H92 1.110251
C89 H91 1.109225
C89 H90 1.105350
C93 H96 1.110557
C93 H95 1.105247
C93 H94 1.107433
C98 H99 1.099913
C98 C100 1.396854
C100 H101 1.100429
C100 C102 1.400009
C102 C104 1.397986
C102 H103 1.100385
C104 H105 1.094126

Solvation input

CPCM Dielectric -0.01735359Eh

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 -2384.87231456 Eh
Nuclear Repulsion 7537.62069720 Eh
Electronic Energy -9922.49301176 Eh
One Electron Energy -18330.96392028 Eh
Two Electron Energy 8408.47090852 Eh
Potential Energy -4682.08330696 Eh
Kinetic Energy 2297.21099240 Eh
Virial Ratio 2.03815989
MP2 Energy -2388.82493336 Eh
Dispersion correction -0.100763338 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 39.31596 -37.60353 1.71244
y 100.57573 -99.34886 1.22686
z 5.49689 -5.04065 0.45624
μ [Debye] 5.47861

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2384.87231456 Eh
CPCM Dielectric -0.01735359 Eh
Nuclear Repulsion 7537.6206972 Eh
MP2 Energy -2388.82493336 Eh
Dispersion correction -0.100763338 Eh

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