Title: /3e-pcy3/3e-pcy3-05-c2/3e-pcy3-05-c2-orcasp 3e-pcy3-05-c2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4886
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C28H44BO4PPd
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 2.148709
Pd1 C9 1.980122
Pd1 P28 2.242968
Pd1 O7 2.187695
O2 H3 0.976872
O2 B4 1.546699
B4 O7 1.543812
B4 O6 1.434718
B4 O5 1.435423
O5 H27 0.971784
O6 H26 0.971613
O7 H8 0.976850
C9 C11 1.428959
C9 C10 1.396371
C10 H21 1.102796
C10 C14 1.427158
C11 H19 1.100046
C11 C12 1.388633
C12 C13 1.425280
C12 H20 1.102191
C13 C14 1.442932
C13 C18 1.425555
C14 C15 1.427266
C15 C16 1.387175
C15 H24 1.101696
C16 H25 1.100796
C16 C17 1.421952
C17 H22 1.100577
C17 C18 1.387396
C18 H23 1.101643
P28 C29 1.877557
P28 C46 1.861670
P28 C63 1.871348
C29 H42 1.113883
C29 C30 1.540196
C29 C43 1.538822
C30 H40 1.108998
C30 H41 1.112131
C30 C31 1.533883
C31 H32 1.110101
C31 H33 1.112572
C31 C34 1.533550
C34 H35 1.110017
C34 H36 1.113723
C34 C37 1.533572
C37 C43 1.538055
C37 H39 1.110260
C37 H38 1.112882
C43 H44 1.111797
C43 H45 1.108480
C46 C47 1.540410
C46 C59 1.538535
C46 H62 1.114477
C47 H49 1.110574
C47 H48 1.109366
C47 C50 1.534543
C50 H51 1.109920
C50 H58 1.113595
C50 C52 1.534936
C52 H53 1.113579
C52 H54 1.110026
C52 C55 1.534378
C55 H57 1.113259
C55 H56 1.110230
C55 C59 1.537039
C59 H60 1.112034
C59 H61 1.109710
C63 C64 1.542340
C63 H76 1.113609
C63 C77 1.541128
C64 H65 1.110324
C64 H66 1.110657
C64 C67 1.534088
C67 H68 1.110008
C67 H69 1.113844
C67 C70 1.532803
C70 H71 1.113155
C70 H75 1.110061
C70 C72 1.532649
C72 H73 1.114070
C72 C77 1.535578
C72 H74 1.109839
C77 H79 1.109114
C77 H78 1.107830

Solvation input

CPCM Dielectric -0.01563592Eh

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 -1883.69871215 Eh
Nuclear Repulsion 4694.05578020 Eh
Electronic Energy -6577.75449235 Eh
One Electron Energy -11975.23751967 Eh
Two Electron Energy 5397.48302732 Eh
Potential Energy -3681.69513482 Eh
Kinetic Energy 1797.99642268 Eh
Virial Ratio 2.04766544
MP2 Energy -1886.69993472 Eh
Dispersion correction -0.069247658 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 7.73386 -6.71150 1.02236
y -132.65210 129.73602 -2.91608
z 19.36357 -19.27969 0.08388
μ [Debye] 7.85732

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1883.69871215 Eh
CPCM Dielectric -0.01563592 Eh
Nuclear Repulsion 4694.0557802 Eh
MP2 Energy -1886.69993472 Eh
Dispersion correction -0.069247658 Eh

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