GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee05-ec2/3e-pcy3-6omee05-ec2-orcasp 3e_pcy3_6omee05_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5700
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H56BO5PPd
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 2.174673
Pd1 O25 2.203035
Pd1 C79 1.978455
Pd1 P27 2.238409
O2 B4 1.529742
O2 H3 0.974831
B4 O10 1.433132
B4 O20 1.450978
B4 O25 1.536101
H5 C6 1.108375
C6 H8 1.107350
C6 H7 1.108198
C6 C12 1.539623
H9 C11 1.108346
O10 C12 1.434256
C11 H15 1.105606
C11 H13 1.109153
C11 C12 1.528161
C12 C18 1.583304
H14 C17 1.105952
H16 C17 1.109181
C17 C18 1.528779
C17 H22 1.108816
C18 C21 1.538421
C18 O20 1.434225
H19 C21 1.108382
C21 H23 1.108298
C21 H24 1.108531
O25 H26 0.976459
P27 C36 1.865466
P27 C62 1.872910
P27 C44 1.864995
C28 H42 1.110096
C28 C39 1.534058
C28 C29 1.533911
C28 H43 1.112715
C29 H31 1.110103
C29 C30 1.534205
C29 H32 1.113819
C30 H34 1.113142
C30 C33 1.538066
C30 H35 1.110353
C33 C36 1.539202
C33 H37 1.108684
C33 H38 1.111216
C36 C39 1.539582
C36 H76 1.113045
C39 H41 1.112549
C39 H40 1.107807
C44 H78 1.114155
C44 C55 1.540925
C44 C45 1.538046
C45 H47 1.109871
C45 H48 1.111877
C45 C46 1.536696
C46 C49 1.534087
C46 H51 1.110213
C46 H50 1.113161
C49 H53 1.110024
C49 H54 1.113597
C49 C52 1.534597
C52 H57 1.110022
C52 H56 1.113436
C52 C55 1.534747
C55 H59 1.110122
C55 H58 1.111111
C60 C61 1.534156
C60 H74 1.110261
C60 H75 1.113964
C60 C69 1.532306
C61 H64 1.112805
C61 C62 1.542025
C61 H63 1.110014
C62 C65 1.541026
C62 H77 1.114439
C65 H68 1.110312
C65 H67 1.109445
C65 C66 1.535317
C66 H71 1.110470
C66 C69 1.532729
C66 H70 1.114242
C69 H72 1.110229
C69 H73 1.111481
C79 C81 1.432491
C79 C80 1.392280
C80 C84 1.429198
C80 H91 1.101019
C81 C82 1.387283
C81 H89 1.101635
C82 H90 1.101775
C82 C83 1.428366
C83 C84 1.443911
C83 C88 1.418598
C84 C85 1.422731
C85 H93 1.101615
C85 C86 1.388856
C86 H94 1.098262
C86 C87 1.426459
C87 O95 1.365249
C87 C88 1.395435
C88 H92 1.100112
O95 C96 1.412699
C96 H99 1.106157
C96 H98 1.113784
C96 H97 1.113942

Solvation input

CPCM Dielectric -0.01573396Eh

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 -2231.79197137 Eh
Nuclear Repulsion 6400.30356347 Eh
Electronic Energy -8632.09553484 Eh
One Electron Energy -15853.38506035 Eh
Two Electron Energy 7221.28952552 Eh
Potential Energy -4376.39837197 Eh
Kinetic Energy 2144.60640061 Eh
Virial Ratio 2.04065341
MP2 Energy -2235.44647523 Eh
Dispersion correction -0.084030553 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -35.88198 33.99663 -1.88536
y -24.23616 22.75013 -1.48603
z -86.67185 84.88269 -1.78917
μ [Debye] 7.61012

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2231.79197137 Eh
CPCM Dielectric -0.01573396 Eh
Nuclear Repulsion 6400.30356347 Eh
MP2 Energy -2235.44647523 Eh
Dispersion correction -0.084030553 Eh

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