GENERAL INFO

Title: /3i-pad3/3i-pad3-03-c1/3i-pad3-03-c1-orcasp 3i-pad3-03-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4552
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 O2 2.009451
Pd1 P28 2.320616
Pd1 O4 2.109646
O2 H3 0.980268
O4 H6 0.980974
O4 B7 1.572758
O5 H27 0.973460
O5 B7 1.444080
B7 O8 1.440772
B7 C9 1.648653
O8 H26 0.971608
C9 C10 1.412133
C9 C11 1.438442
C10 H21 1.104106
C10 C14 1.437618
C11 C12 1.380302
C11 H19 1.101134
C12 H20 1.102241
C12 C13 1.434589
C13 C18 1.422283
C13 C14 1.438314
C14 C15 1.422029
C15 C16 1.390566
C15 H24 1.101597
C16 H25 1.100686
C16 C17 1.418322
C17 H22 1.100573
C17 C18 1.390732
C18 H23 1.101541
P28 C54 1.945994
P28 C79 1.931910
P28 C29 1.926584
C29 C43 1.550276
C29 C30 1.556103
C29 C38 1.549507
C30 H31 1.104060
C30 H32 1.111438
C30 C33 1.540552
C33 C44 1.539812
C33 H45 1.110858
C33 C34 1.537443
C34 C36 1.536893
C34 H37 1.111343
C34 H35 1.111501
C36 H42 1.111159
C36 C38 1.541679
C36 C41 1.539307
C38 H40 1.106376
C38 H39 1.107929
C41 C46 1.539615
C41 H53 1.111230
C41 H52 1.111574
C43 H49 1.106412
C43 C46 1.545422
C43 H50 1.107564
C44 C46 1.539543
C44 H47 1.111210
C44 H48 1.111423
C46 H51 1.110942
C54 C73 1.555975
C54 C76 1.557955
C54 C55 1.551641
C55 C58 1.545753
C55 H57 1.105625
C55 H56 1.108980
C58 H59 1.111339
C58 C70 1.539592
C58 C60 1.537611
C60 H61 1.111519
C60 H62 1.111970
C60 C63 1.537549
C63 H64 1.111222
C63 C65 1.537657
C63 C73 1.543012
C65 H68 1.109881
C65 H69 1.111751
C65 C66 1.537443
C66 C76 1.542271
C66 H67 1.110663
C66 C70 1.539278
C70 H71 1.111926
C70 H72 1.111416
C73 H74 1.106761
C73 H75 1.105690
C76 H77 1.104179
C76 H78 1.105584
C79 C101 1.549632
C79 C98 1.549625
C79 C80 1.553998
C80 H81 1.111179
C80 C83 1.541987
C80 H82 1.104629
C83 C85 1.535716
C83 H84 1.110752
C83 C95 1.539981
C85 H86 1.111592
C85 H87 1.110236
C85 C88 1.535487
C88 C98 1.542491
C88 H89 1.108861
C88 C90 1.538222
C90 H94 1.111371
C90 H93 1.111681
C90 C91 1.538426
C91 C101 1.545112
C91 H92 1.111088
C91 C95 1.539761
C95 H96 1.111899
C95 H97 1.111166
C98 H100 1.102066
C98 H99 1.104207
C101 H103 1.108262
C101 H102 1.105397

Solvation input

CPCM Dielectric -0.01500665Eh

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 -2346.65841601 Eh
Nuclear Repulsion 7665.30990047 Eh
Electronic Energy -10011.96831648 Eh
One Electron Energy -18532.36814585 Eh
Two Electron Energy 8520.39982937 Eh
Potential Energy -4605.75324496 Eh
Kinetic Energy 2259.09482894 Eh
Virial Ratio 2.03876047
MP2 Energy -2350.56143344 Eh
Dispersion correction -0.104820773 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 123.47557 -119.92582 3.54975
y 72.74957 -71.46515 1.28442
z -80.53870 79.86749 -0.67121
μ [Debye] 9.74573

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2346.65841601 Eh
CPCM Dielectric -0.01500665 Eh
Nuclear Repulsion 7665.30990047 Eh
MP2 Energy -2350.56143344 Eh
Dispersion correction -0.104820773 Eh

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