GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee06-ec2-h2o/3e-pcy3-6omee06-ec2-h2o-orcasp 3e_pcy3_6omee06_ec2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5698
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H58BO6PPd
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 C82 1.982857
Pd1 O2 2.175289
Pd1 O25 2.165260
Pd1 P30 2.237826
O2 H3 0.975151
O2 B4 1.521908
B4 O20 1.471105
B4 O25 1.511367
B4 O10 1.439265
H5 C6 1.108292
C6 H7 1.108357
C6 H8 1.106834
C6 C12 1.539883
H9 C11 1.105738
O10 C12 1.430962
C11 C12 1.528223
C11 H13 1.108260
C11 H15 1.109006
C12 C18 1.584699
H14 C17 1.108798
H16 C17 1.106044
C17 C18 1.527860
C17 H22 1.108883
C18 O20 1.440327
C18 C21 1.535951
H19 C21 1.107306
C21 H24 1.108251
C21 H23 1.107745
O25 H26 1.002332
O27 H29 0.975686
O27 H28 1.005438
P30 C39 1.867437
P30 C65 1.865233
P30 C47 1.873163
C31 C32 1.534084
C31 H45 1.110372
C31 C42 1.538090
C31 H46 1.113061
C32 C33 1.533558
C32 H34 1.110140
C32 H35 1.113811
C33 H37 1.112614
C33 H38 1.110037
C33 C36 1.533905
C36 H41 1.112337
C36 H40 1.107040
C36 C39 1.540073
C39 C42 1.539272
C39 H79 1.113203
C42 H44 1.111777
C42 H43 1.108687
C47 C58 1.541274
C47 C48 1.542530
C47 H81 1.113659
C48 H51 1.113506
C48 C49 1.533872
C48 H50 1.110540
C49 H53 1.113785
C49 H54 1.110102
C49 C52 1.532670
C52 C55 1.532238
C52 H56 1.110143
C52 H57 1.113073
C55 C58 1.535208
C55 H59 1.114071
C55 H60 1.110146
C58 H61 1.109546
C58 H62 1.111019
C63 C64 1.537379
C63 H77 1.110327
C63 C72 1.534553
C63 H78 1.113068
C64 C65 1.537545
C64 H67 1.112111
C64 H66 1.110102
C65 C68 1.541365
C65 H80 1.113701
C68 H71 1.109975
C68 C69 1.534713
C68 H70 1.111021
C69 H74 1.110579
C69 H73 1.112304
C69 C72 1.534828
C72 H75 1.110059
C72 H76 1.113808
C82 C84 1.432464
C82 C83 1.393316
C83 C87 1.428457
C83 H94 1.102751
C84 C85 1.388011
C84 H92 1.100862
C85 C86 1.427922
C85 H93 1.101963
C86 C87 1.444251
C86 C91 1.418915
C87 C88 1.422845
C88 C89 1.388607
C88 H96 1.101519
C89 H97 1.098265
C89 C90 1.426607
C90 O98 1.365426
C90 C91 1.395289
C91 H95 1.100161
O98 C99 1.412663
C99 H101 1.113811
C99 H102 1.106187
C99 H100 1.113946

Solvation input

CPCM Dielectric -0.01596101Eh

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 -2308.05517750 Eh
Nuclear Repulsion 6674.32712236 Eh
Electronic Energy -8982.38229987 Eh
One Electron Energy -16506.29353993 Eh
Two Electron Energy 7523.91124006 Eh
Potential Energy -4528.70561463 Eh
Kinetic Energy 2220.65043713 Eh
Virial Ratio 2.03935997
MP2 Energy -2311.83205961 Eh
Dispersion correction -0.085384294 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 42.11631 -40.11035 2.00596
y -44.50871 43.39738 -1.11133
z -20.37472 20.23379 -0.14093
μ [Debye] 5.83994

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.0551775 Eh
CPCM Dielectric -0.01596101 Eh
Nuclear Repulsion 6674.32712236 Eh
MP2 Energy -2311.83205961 Eh
Dispersion correction -0.085384294 Eh

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