GENERAL INFO

Title: /3i-pad3/3i-pad3-12-ts-rxt-t1/3i-pad3-12-ts-rxt-t1-orcasp 3i-pad3-12-ts-rxt-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4534
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 O4 2.113061
Pd1 O2 1.977390
Pd1 P28 2.282590
O2 H3 0.980933
O4 B7 1.586908
O4 H6 0.977171
O5 H26 0.973398
O5 B7 1.430330
B7 O8 1.475057
B7 C9 1.626813
O8 H27 0.973546
C9 C11 1.431330
C9 C10 1.398935
C10 H21 1.102687
C10 C14 1.431575
C11 C12 1.384999
C11 H19 1.101349
C12 H20 1.102378
C12 C13 1.429736
C13 C18 1.423737
C13 C14 1.441516
C14 C15 1.425394
C15 H24 1.101511
C15 C16 1.390587
C16 H25 1.100734
C16 C17 1.419352
C17 H22 1.100658
C17 C18 1.389699
C18 H23 1.101766
P28 C29 1.946321
P28 C79 1.939425
P28 C54 1.943165
C29 C30 1.552114
C29 C51 1.551173
C29 C48 1.551212
C30 C31 1.542242
C30 H47 1.111463
C30 H46 1.104697
C31 H32 1.110725
C31 C43 1.536586
C31 C33 1.538997
C33 H35 1.111524
C33 H34 1.110972
C33 C36 1.538969
C36 C38 1.538627
C36 H37 1.110872
C36 C48 1.545046
C38 H39 1.111053
C38 H42 1.111569
C38 C40 1.539279
C40 C43 1.536387
C40 C51 1.544118
C40 H41 1.110681
C43 H45 1.110857
C43 H44 1.111142
C48 H50 1.106667
C48 H49 1.106331
C51 H53 1.104718
C51 H52 1.110303
C54 C76 1.549775
C54 C73 1.557686
C54 C55 1.553545
C55 H72 1.107051
C55 H56 1.108125
C55 C57 1.543744
C57 H58 1.110829
C57 C69 1.538380
C57 C59 1.536798
C59 H60 1.108931
C59 H61 1.111594
C59 C62 1.536910
C62 H63 1.110690
C62 C73 1.541815
C62 C64 1.539161
C64 H68 1.111756
C64 H65 1.111282
C64 C66 1.539810
C66 C76 1.545167
C66 H67 1.111154
C66 C69 1.538463
C69 H71 1.112020
C69 H70 1.111233
C73 H74 1.109524
C73 H75 1.104524
C76 H78 1.106779
C76 H77 1.107897
C79 C80 1.552754
C79 C98 1.551839
C79 C101 1.557965
C80 C83 1.541635
C80 H82 1.106842
C80 H81 1.106054
C83 C85 1.538904
C83 H84 1.111007
C83 C95 1.536782
C85 H86 1.111977
C85 C87 1.538941
C85 H94 1.111266
C87 H88 1.111282
C87 C98 1.546998
C87 C89 1.538891
C89 H93 1.111594
C89 C90 1.538812
C89 H92 1.111915
C90 H91 1.110779
C90 C101 1.542873
C90 C95 1.537040
C95 H97 1.111675
C95 H96 1.109967
C98 H99 1.106621
C98 H100 1.107476
C101 H102 1.107268
C101 H103 1.102287

Solvation input

CPCM Dielectric -0.01560834Eh

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 -2346.65994705 Eh
Nuclear Repulsion 7616.58488261 Eh
Electronic Energy -9963.24482966 Eh
One Electron Energy -18435.18520320 Eh
Two Electron Energy 8471.94037354 Eh
Potential Energy -4605.75720648 Eh
Kinetic Energy 2259.09725943 Eh
Virial Ratio 2.03876003
MP2 Energy -2350.55955696 Eh
Dispersion correction -0.103637743 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -76.88793 74.37495 -2.51298
y -70.95997 69.82755 -1.13241
z 109.28506 -107.34620 1.93886
μ [Debye] 8.56574

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2346.65994705 Eh
CPCM Dielectric -0.01560834 Eh
Nuclear Repulsion 7616.58488261 Eh
MP2 Energy -2350.55955696 Eh
Dispersion correction -0.103637743 Eh

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