GENERAL INFO

Title: /3i-pad3/3i-pad3-15-t2/3i-pad3-15-t2-orcasp 3i-pad3-15-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4528
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H56BO4PPd
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 C9 2.012284
Pd1 P28 2.485889
Pd1 O4 2.208319
Pd1 O2 1.983938
O2 H3 0.977629
O4 B7 1.406656
O4 H6 0.978175
O5 B7 1.354210
O5 H26 0.989845
B7 O8 1.372682
O8 H27 0.973951
C9 C11 1.433089
C9 C10 1.397959
C10 C14 1.430788
C10 H21 1.103091
C11 C12 1.386707
C11 H19 1.101133
C12 H20 1.102385
C12 C13 1.427233
C13 C18 1.425013
C13 C14 1.442067
C14 C15 1.425579
C15 H24 1.101512
C15 C16 1.387724
C16 H25 1.100832
C16 C17 1.421082
C17 H22 1.100673
C17 C18 1.387894
C18 H23 1.101604
P28 C29 1.943273
P28 C54 1.933630
P28 C79 1.942700
C29 C30 1.552974
C29 C43 1.549196
C29 C38 1.556296
C30 H31 1.105147
C30 C33 1.543806
C30 H32 1.110712
C33 C44 1.539270
C33 H45 1.110770
C33 C34 1.536720
C34 H37 1.111175
C34 C36 1.536855
C34 H35 1.111163
C36 H42 1.110948
C36 C41 1.539541
C36 C38 1.542838
C38 H39 1.112406
C38 H40 1.108196
C41 C46 1.539669
C41 H52 1.111766
C41 H53 1.111007
C43 C46 1.544125
C43 H50 1.106683
C43 H49 1.107016
C44 C46 1.538819
C44 H47 1.111265
C44 H48 1.111375
C46 H51 1.110906
C54 C55 1.548971
C54 C76 1.555360
C54 C73 1.559207
C55 H57 1.107975
C55 C58 1.546266
C55 H56 1.108238
C58 C70 1.539253
C58 H59 1.111577
C58 C60 1.539735
C60 H62 1.112190
C60 H61 1.111788
C60 C63 1.539462
C63 H64 1.111165
C63 C65 1.537106
C63 C73 1.542546
C65 H68 1.109611
C65 H69 1.112018
C65 C66 1.537053
C66 C70 1.538847
C66 H67 1.111241
C66 C76 1.542044
C70 H71 1.112158
C70 H72 1.111630
C73 H75 1.109322
C73 H74 1.103526
C76 H78 1.108707
C76 H77 1.106770
C79 C80 1.548573
C79 C101 1.551790
C79 C98 1.558604
C80 H81 1.106646
C80 C83 1.545650
C80 H82 1.108485
C83 C95 1.539170
C83 H84 1.111093
C83 C85 1.539968
C85 H87 1.111400
C85 H86 1.111479
C85 C88 1.540014
C88 C90 1.537501
C88 C98 1.540946
C88 H89 1.110643
C90 H94 1.111515
C90 H93 1.111099
C90 C91 1.536926
C91 C95 1.538482
C91 C101 1.542105
C91 H92 1.111137
C95 H96 1.111882
C95 H97 1.111314
C98 H99 1.104088
C98 H100 1.112659
C101 H102 1.106630
C101 H103 1.104916

Solvation input

CPCM Dielectric -0.01409912Eh

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 -2346.69160201 Eh
Nuclear Repulsion 7367.22934129 Eh
Electronic Energy -9713.92094330 Eh
One Electron Energy -17936.93523523 Eh
Two Electron Energy 8223.01429193 Eh
Potential Energy -4605.77408259 Eh
Kinetic Energy 2259.08248058 Eh
Virial Ratio 2.03878084
MP2 Energy -2350.58587355 Eh
Dispersion correction -0.099591504 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -134.39486 132.00790 -2.38696
y -17.09976 18.39008 1.29032
z 2.44391 -3.59277 -1.14886
μ [Debye] 7.48964

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2346.69160201 Eh
CPCM Dielectric -0.01409912 Eh
Nuclear Repulsion 7367.22934129 Eh
MP2 Energy -2350.58587355 Eh
Dispersion correction -0.099591504 Eh

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