GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-23-ts-c5-c6/3w-tbuxphos-23-ts-c5-c6-orcasp 3w-tbuxphos-23-ts-c5-c6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3610
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 O2 2.141863
Pd1 O27 2.043272
Pd1 P31 2.283394
Pd1 C10 2.164057
O2 H3 0.998695
O2 B4 1.522925
B4 O7 1.542661
B4 O5 1.435527
B4 O6 1.452900
O5 H29 0.971323
O6 H30 0.972288
O7 H9 0.978153
O7 H8 1.324734
H8 C10 1.355092
C10 C11 1.404365
C10 C12 1.433797
C11 C15 1.423825
C11 H22 1.102879
C12 C13 1.383615
C12 H20 1.099213
C13 H21 1.101321
C13 C14 1.426510
C14 C19 1.424018
C14 C15 1.443831
C15 C16 1.427238
C16 C17 1.386971
C16 H25 1.101314
C17 H26 1.100553
C17 C18 1.422359
C18 H23 1.100755
C18 C19 1.388071
C19 H24 1.101367
O27 H28 0.984153
P31 C45 1.911948
P31 C32 1.941814
P31 C58 1.897053
C32 C33 1.538880
C32 C37 1.540680
C32 C41 1.531291
C33 H36 1.110877
C33 H34 1.106240
C33 H35 1.107110
C37 H40 1.106422
C37 H38 1.110884
C37 H39 1.106352
C41 H44 1.106986
C41 H43 1.104022
C41 H42 1.110854
C45 C54 1.534719
C45 C46 1.535879
C45 C50 1.543222
C46 H49 1.100680
C46 H48 1.110387
C46 H47 1.108331
C50 H53 1.108474
C50 H51 1.110899
C50 H52 1.102804
C54 H56 1.102796
C54 H55 1.110930
C54 H57 1.106605
C58 C104 1.420373
C58 C59 1.436353
C59 C98 1.418869
C59 C60 1.510744
C60 C87 1.428389
C60 C61 1.422417
C61 C77 1.524540
C61 C62 1.408540
C62 C63 1.401521
C62 H76 1.101316
C63 C64 1.520990
C63 C74 1.405256
C64 C65 1.539299
C64 C70 1.536838
C64 H69 1.112145
C65 H68 1.109532
C65 H66 1.108594
C65 H67 1.110043
C70 H72 1.109197
C70 H73 1.109766
C70 H71 1.108326
C74 C87 1.404638
C74 H75 1.100272
C77 C83 1.540811
C77 H82 1.106072
C77 C78 1.537072
C78 H80 1.107956
C78 H81 1.108741
C78 H79 1.109317
C83 H86 1.107286
C83 H84 1.109629
C83 H85 1.109819
C87 C88 1.527304
C88 H97 1.107092
C88 C93 1.535889
C88 C89 1.542043
C89 H92 1.106040
C89 H90 1.110164
C89 H91 1.109634
C93 H95 1.108952
C93 H94 1.109520
C93 H96 1.106763
C98 H99 1.100169
C98 C100 1.397535
C100 C102 1.398529
C100 H101 1.100387
C102 H103 1.099985
C102 C104 1.396697
C104 H105 1.099049

Solvation input

CPCM Dielectric -0.01839998Eh

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 -2384.84553528 Eh
Nuclear Repulsion 7471.65647280 Eh
Electronic Energy -9856.50200808 Eh
One Electron Energy -18198.20157690 Eh
Two Electron Energy 8341.69956881 Eh
Potential Energy -4681.80445971 Eh
Kinetic Energy 2296.95892443 Eh
Virial Ratio 2.03826216
MP2 Energy -2388.81030884 Eh
Dispersion correction -0.100562226 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 227.94780 -225.22458 2.72321
y 73.41776 -71.38217 2.03559
z -3.38062 2.67627 -0.70435
μ [Debye] 8.82543

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2384.84553528 Eh
CPCM Dielectric -0.01839998 Eh
Nuclear Repulsion 7471.6564728 Eh
MP2 Energy -2388.81030884 Eh
Dispersion correction -0.100562226 Eh

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