GENERAL INFO

Title: /3i-pad3/3i-pad3-05-c2/3i-pad3-05-c2-orcasp 3i-pad3-05-c2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4548
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 P28 2.311854
Pd1 O2 2.149597
Pd1 C9 1.966725
Pd1 O7 2.229002
O2 H3 0.977238
O2 B4 1.547580
B4 O5 1.444484
B4 O7 1.527338
B4 O6 1.432525
O5 H27 0.972082
O6 H26 0.971581
O7 H8 0.975789
C9 C10 1.392504
C9 C11 1.430669
C10 C14 1.428979
C10 H21 1.101791
C11 H19 1.100699
C11 C12 1.387260
C12 H20 1.102001
C12 C13 1.426689
C13 C18 1.425059
C13 C14 1.442839
C14 C15 1.426426
C15 C16 1.387622
C15 H24 1.101598
C16 C17 1.421327
C16 H25 1.100809
C17 H22 1.100552
C17 C18 1.387852
C18 H23 1.101598
P28 C29 1.939696
P28 C79 1.946137
P28 C54 1.943737
C29 C30 1.550587
C29 C38 1.551900
C29 C43 1.554314
C30 C33 1.544776
C30 H31 1.106742
C30 H32 1.106463
C33 C34 1.539189
C33 C44 1.539008
C33 H45 1.110941
C34 H35 1.111714
C34 H37 1.111113
C34 C36 1.539703
C36 H42 1.110920
C36 C41 1.536712
C36 C38 1.543651
C38 H39 1.105715
C38 H40 1.111002
C41 H52 1.111043
C41 H53 1.111287
C41 C46 1.536708
C43 C46 1.541179
C43 H49 1.103363
C43 H50 1.111252
C44 H47 1.111169
C44 H48 1.111397
C44 C46 1.539214
C46 H51 1.110825
C54 C76 1.551512
C54 C55 1.554186
C54 C73 1.553202
C55 H57 1.103442
C55 C58 1.542511
C55 H56 1.102234
C58 C70 1.538682
C58 H59 1.110783
C58 C60 1.536897
C60 H61 1.111424
C60 C63 1.537005
C60 H62 1.110625
C63 C65 1.538498
C63 H64 1.110884
C63 C73 1.541928
C65 H68 1.111880
C65 C66 1.538946
C65 H69 1.111237
C66 C76 1.546311
C66 H67 1.111163
C66 C70 1.539135
C70 H71 1.111873
C70 H72 1.111337
C73 H75 1.105486
C73 H74 1.105749
C76 H77 1.107353
C76 H78 1.106727
C79 C101 1.553808
C79 C80 1.549249
C79 C98 1.558468
C80 C83 1.546730
C80 H82 1.108655
C80 H81 1.106721
C83 H84 1.111231
C83 C85 1.539797
C83 C95 1.538482
C85 H86 1.111335
C85 H87 1.112028
C85 C88 1.539402
C88 C90 1.537218
C88 H89 1.110689
C88 C98 1.540744
C90 H94 1.111574
C90 H93 1.110179
C90 C91 1.537446
C91 H92 1.110994
C91 C95 1.537780
C91 C101 1.543145
C95 H97 1.111443
C95 H96 1.111934
C98 H99 1.105048
C98 H100 1.111901
C101 H102 1.107434
C101 H103 1.107220

Solvation input

CPCM Dielectric -0.01417261Eh

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 -2346.71948288 Eh
Nuclear Repulsion 7549.86969551 Eh
Electronic Energy -9896.58917839 Eh
One Electron Energy -18302.12487371 Eh
Two Electron Energy 8405.53569532 Eh
Potential Energy -4605.84253344 Eh
Kinetic Energy 2259.12305056 Eh
Virial Ratio 2.03877453
MP2 Energy -2350.62111066 Eh
Dispersion correction -0.102490500 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 39.29940 -38.42138 0.87802
y 134.21436 -131.55462 2.65974
z -71.78761 71.33182 -0.45579
μ [Debye] 7.21301

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2346.71948288 Eh
CPCM Dielectric -0.01417261 Eh
Nuclear Repulsion 7549.86969551 Eh
MP2 Energy -2350.62111066 Eh
Dispersion correction -0.102490500 Eh

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