GENERAL INFO

Title: /3i-pad3/3i-pad3-16-t2-h2o/3i-pad3-16-t2-h2o-orcasp 3i-pad3-16-t2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4526
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H58BO5PPd
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 O7 2.030152
Pd1 C12 2.007100
Pd1 O2 2.206507
Pd1 P31 2.487001
O2 H3 0.976515
O2 B4 1.424545
B4 O6 1.374061
B4 O5 1.347147
O5 H29 1.009423
O6 H30 0.973701
O7 H8 0.978900
O9 H11 0.974077
O9 H10 1.018796
C12 C13 1.392351
C12 C14 1.430326
C13 C17 1.429734
C13 H24 1.102215
C14 H22 1.103193
C14 C15 1.388861
C15 H23 1.102308
C15 C16 1.425778
C16 C21 1.425720
C16 C17 1.442930
C17 C18 1.426423
C18 C19 1.387362
C18 H27 1.101462
C19 H28 1.100882
C19 C20 1.421688
C20 C21 1.387356
C20 H25 1.100683
C21 H26 1.101680
P31 C57 1.943950
P31 C32 1.939176
P31 C82 1.936955
C32 C41 1.551838
C32 C46 1.548691
C32 C33 1.553646
C33 H34 1.102886
C33 H35 1.105612
C33 C36 1.541486
C36 C37 1.536587
C36 C47 1.539081
C36 H48 1.110864
C37 C39 1.536627
C37 H40 1.111488
C37 H38 1.111024
C39 C41 1.542863
C39 H45 1.111192
C39 C44 1.539877
C41 H43 1.105646
C41 H42 1.110984
C44 H55 1.111732
C44 H56 1.111258
C44 C49 1.539302
C46 H53 1.107440
C46 C49 1.545266
C46 H52 1.107320
C47 H51 1.111788
C47 H50 1.111412
C47 C49 1.539640
C49 H54 1.111115
C57 C79 1.558101
C57 C76 1.553375
C57 C58 1.548035
C58 C61 1.545431
C58 H60 1.107309
C58 H59 1.108146
C61 H62 1.111056
C61 C73 1.539902
C61 C63 1.538794
C63 H65 1.111668
C63 H64 1.111309
C63 C66 1.539241
C66 C76 1.542390
C66 H67 1.111161
C66 C68 1.537008
C68 C69 1.536820
C68 H72 1.111437
C68 H71 1.112015
C69 H70 1.110941
C69 C79 1.540398
C69 C73 1.540453
C73 H74 1.111428
C73 H75 1.111413
C76 H78 1.108581
C76 H77 1.106245
C79 H81 1.115024
C79 H80 1.103881
C82 C83 1.553499
C82 C104 1.548918
C82 C101 1.559095
C83 C86 1.542089
C83 H85 1.106564
C83 H84 1.109653
C86 C88 1.536706
C86 C98 1.539377
C86 H87 1.111149
C88 C91 1.536769
C88 H89 1.111791
C88 H90 1.109945
C91 C93 1.538899
C91 H92 1.111274
C91 C101 1.543272
C93 H97 1.111640
C93 H96 1.112055
C93 C94 1.539280
C94 H95 1.111388
C94 C98 1.539503
C94 C104 1.545808
C98 H100 1.111480
C98 H99 1.112062
C101 H103 1.103384
C101 H102 1.105804
C104 H105 1.107298
C104 H106 1.108534

Solvation input

CPCM Dielectric -0.01451389Eh

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 -2422.94878613 Eh
Nuclear Repulsion 7745.71445710 Eh
Electronic Energy -10168.66324323 Eh
One Electron Energy -18798.51549413 Eh
Two Electron Energy 8629.85225090 Eh
Potential Energy -4758.08507436 Eh
Kinetic Energy 2335.13628823 Eh
Virial Ratio 2.03760487
MP2 Energy -2426.96666294 Eh
Dispersion correction -0.102284159 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -128.04273 125.81473 -2.22800
y -8.36135 7.73641 -0.62494
z -9.52995 8.28834 -1.24161
μ [Debye] 6.67490

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2422.94878613 Eh
CPCM Dielectric -0.01451389 Eh
Nuclear Repulsion 7745.7144571 Eh
MP2 Energy -2426.96666294 Eh
Dispersion correction -0.102284159 Eh

Report data Creative Commons License
This HTML file Creative Commons License