GENERAL INFO

Title: /3i-pad3/3i-pad3-06-c2-h2o/3i-pad3-06-c2-h2o-orcasp 3i-pad3-06-c2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4546
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 O2 2.160382
Pd1 C17 1.966457
Pd1 P31 2.310362
Pd1 O7 2.228355
O2 H3 0.976796
O2 B4 1.543547
B4 O6 1.466364
B4 O7 1.499902
B4 O5 1.437673
O5 H29 0.972175
O6 H30 0.972623
O7 H8 0.999827
O9 H10 1.004086
O9 H11 0.976007
H12 C14 1.100886
H13 C15 1.102039
C14 C17 1.431087
C14 C15 1.387268
C15 C18 1.426713
H16 C19 1.101596
C17 C20 1.392945
C18 C19 1.425083
C18 C21 1.442930
C19 C22 1.387821
C20 H24 1.101934
C20 C21 1.428791
C21 C25 1.426546
C22 C26 1.421368
C22 H23 1.100539
C25 H27 1.101603
C25 C26 1.387591
C26 H28 1.100814
P31 C82 1.944684
P31 C57 1.938914
P31 C32 1.944416
C32 C33 1.549032
C32 C41 1.553714
C32 C46 1.558653
C33 H35 1.108751
C33 H34 1.106462
C33 C36 1.546322
C36 C37 1.538205
C36 H48 1.111186
C36 C47 1.539936
C37 C39 1.537831
C37 H40 1.111482
C37 H38 1.111792
C39 C41 1.542992
C39 H45 1.110928
C39 C44 1.537577
C41 H43 1.107126
C41 H42 1.107052
C44 H55 1.110377
C44 C49 1.537279
C44 H56 1.111555
C46 H53 1.112029
C46 H52 1.105239
C46 C49 1.540922
C47 H50 1.111338
C47 C49 1.539549
C47 H51 1.111990
C49 H54 1.110737
C57 C76 1.549823
C57 C58 1.551578
C57 C79 1.552023
C58 C61 1.543811
C58 H60 1.111050
C58 H59 1.106046
C61 C63 1.539566
C61 H62 1.111085
C61 C73 1.536721
C63 C66 1.539480
C63 H64 1.111115
C63 H65 1.111850
C66 C68 1.540023
C66 C76 1.545950
C66 H67 1.111018
C68 H71 1.111388
C68 C69 1.538801
C68 H72 1.111266
C69 C73 1.536393
C69 H70 1.109697
C69 C79 1.539335
C73 H74 1.111143
C73 H75 1.111348
C76 H78 1.106846
C76 H77 1.106838
C79 H81 1.102940
C79 H80 1.109034
C82 C83 1.551731
C82 C101 1.553908
C82 C104 1.552981
C83 H85 1.106456
C83 H84 1.107426
C83 C86 1.546487
C86 C98 1.539064
C86 H87 1.111161
C86 C88 1.538876
C88 H90 1.111823
C88 C91 1.538556
C88 H89 1.111358
C91 C101 1.542689
C91 H92 1.110751
C91 C93 1.536839
C93 H96 1.110602
C93 C94 1.536980
C93 H97 1.111432
C94 C98 1.538736
C94 H95 1.110921
C94 C104 1.542247
C98 H99 1.111903
C98 H100 1.111231
C101 H103 1.101650
C101 H102 1.103206
C104 H105 1.105432
C104 H106 1.105978

Solvation input

CPCM Dielectric -0.01423350Eh

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 -2422.97954680 Eh
Nuclear Repulsion 7895.51876847 Eh
Electronic Energy -10318.49831527 Eh
One Electron Energy -19098.22115748 Eh
Two Electron Energy 8779.72284220 Eh
Potential Energy -4758.16063084 Eh
Kinetic Energy 2335.18108404 Eh
Virial Ratio 2.03759814
MP2 Energy -2427.00512846 Eh
Dispersion correction -0.104671206 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.06234 -30.03959 0.02275
y -136.27097 133.89467 -2.37630
z 48.58222 -48.09256 0.48965
μ [Debye] 6.16725

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2422.9795468 Eh
CPCM Dielectric -0.0142335 Eh
Nuclear Repulsion 7895.51876847 Eh
MP2 Energy -2427.00512846 Eh
Dispersion correction -0.104671206 Eh

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