GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne19-et3-bpinoh/3e-pcy3-6cne19-et3-bpinoh-orcasp 3e_pcy3_6cne19_et3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5752
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H55BNO5PPd
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 C30 2.029948
Pd1 O2 2.013719
Pd1 O4 2.201466
Pd1 P46 2.377693
O2 H3 0.977825
O4 H5 1.010463
O4 H6 0.984007
O7 B9 1.340143
O7 H8 1.023355
B9 O15 1.387761
B9 O25 1.425173
H10 C11 1.108468
C11 C17 1.526120
C11 H13 1.105357
C11 H12 1.107356
H14 C16 1.107478
O15 C17 1.443195
C16 C17 1.535738
C16 H20 1.107132
C16 H18 1.108402
C17 C23 1.578009
H19 C22 1.107183
H21 C22 1.107805
C22 C23 1.531394
C22 H27 1.107074
C23 O25 1.464422
C23 C26 1.526997
H24 C26 1.108084
C26 H29 1.108848
C26 H28 1.105911
C30 C32 1.431468
C30 C31 1.399964
C31 H42 1.106041
C31 C35 1.427855
C32 H40 1.101175
C32 C33 1.387361
C33 H41 1.102159
C33 C34 1.427028
C34 C39 1.419608
C34 C35 1.442993
C35 C36 1.427237
C36 H44 1.101335
C36 C37 1.382775
C37 C38 1.432643
C37 H45 1.099212
C38 C39 1.398779
C38 C98 1.433261
C39 H43 1.100196
P46 C64 1.862032
P46 C81 1.871439
P46 C47 1.869449
C47 C61 1.537060
C47 H60 1.115225
C47 C48 1.541069
C48 C49 1.534443
C48 H58 1.110785
C48 H59 1.110429
C49 H50 1.110309
C49 C52 1.534761
C49 H51 1.113334
C52 H54 1.113569
C52 H53 1.110219
C52 C55 1.534520
C55 C61 1.536886
C55 H57 1.113421
C55 H56 1.110351
C61 H63 1.109793
C61 H62 1.111561
C64 H80 1.115361
C64 C77 1.537720
C64 C65 1.540012
C65 C67 1.534489
C65 H66 1.112379
C65 H76 1.110138
C67 H75 1.112681
C67 C69 1.534418
C67 H68 1.110295
C69 H71 1.110269
C69 C72 1.534448
C69 H70 1.113892
C72 H74 1.113149
C72 H73 1.110464
C72 C77 1.537066
C77 H79 1.109352
C77 H78 1.111153
C81 C95 1.541606
C81 C83 1.541036
C81 H82 1.114474
C83 H85 1.111277
C83 H84 1.109987
C83 C86 1.534463
C86 H87 1.113431
C86 C89 1.532617
C86 H88 1.110653
C89 H93 1.113608
C89 C90 1.532694
C89 H94 1.110153
C90 H92 1.109745
C90 H91 1.113958
C90 C95 1.534783
C95 H97 1.109482
C95 H96 1.108505
C98 N99 1.174821

Solvation input

CPCM Dielectric -0.01905953Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -2285.79666018 Eh
Nuclear Repulsion 6550.21992870 Eh
Electronic Energy -8836.01658888 Eh
One Electron Energy -16222.93865394 Eh
Two Electron Energy 7386.92206505 Eh
Potential Energy -4484.19072905 Eh
Kinetic Energy 2198.39406888 Eh
Virial Ratio 2.03975747
MP2 Energy -2289.53108853 Eh
Dispersion correction -0.084526750 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 57.45722 -53.43774 4.01948
y 58.28139 -56.92968 1.35172
z 5.64464 -7.01267 -1.36804
μ [Debye] 11.32594

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2285.79666018 Eh
CPCM Dielectric -0.01905953 Eh
Nuclear Repulsion 6550.2199287 Eh
MP2 Energy -2289.53108853 Eh
Dispersion correction -0.084526750 Eh

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