GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-41-p1-boh3/3d-pcpt3-41-p1-boh3-orcasp 3d-pcpt3-41-p1-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4908
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H65BO4P2Pd
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 2.029100
Pd1 O2 2.078880
Pd1 P71 2.291176
Pd1 P28 2.480602
O2 H3 0.977819
O4 B7 1.393848
O4 H6 0.990425
O5 B7 1.364283
O5 H26 1.021333
B7 O8 1.382763
O8 H27 0.973025
C9 C11 1.429281
C9 C10 1.393838
C10 C14 1.429077
C10 H21 1.102194
C11 C12 1.388131
C11 H19 1.099324
C12 H20 1.102152
C12 C13 1.425539
C13 C14 1.442351
C13 C18 1.425489
C14 C15 1.426312
C15 H24 1.101814
C15 C16 1.387328
C16 H25 1.100846
C16 C17 1.421748
C17 C18 1.387487
C17 H22 1.100622
C18 H23 1.101549
P28 C29 1.863369
P28 C57 1.876424
P28 C43 1.882572
C29 C39 1.547446
C29 H42 1.105785
C29 C30 1.561189
C30 H38 1.106941
C30 H37 1.106292
C30 C31 1.549997
C31 H32 1.111603
C31 H33 1.108372
C31 C34 1.537837
C34 C39 1.534271
C34 H36 1.108552
C34 H35 1.110830
C39 H41 1.111494
C39 H40 1.106546
C43 C45 1.544127
C43 H44 1.111897
C43 C54 1.540272
C45 H46 1.105252
C45 C47 1.547803
C45 H53 1.110546
C47 H52 1.108080
C47 H48 1.108693
C47 C49 1.555109
C49 H50 1.110153
C49 H51 1.107972
C49 C54 1.540405
C54 H55 1.104175
C54 H56 1.110445
C57 C68 1.564512
C57 H58 1.110757
C57 C59 1.550677
C59 H60 1.113602
C59 C62 1.532600
C59 H61 1.108400
C62 H67 1.112490
C62 H63 1.109462
C62 C64 1.533991
C64 C68 1.544147
C64 H66 1.110291
C64 H65 1.108307
C68 H70 1.103896
C68 H69 1.108349
P71 C86 1.871126
P71 C72 1.868250
P71 C100 1.862716
C72 C82 1.559352
C72 H85 1.112200
C72 C73 1.546122
C73 C74 1.535143
C73 H80 1.107175
C73 H81 1.107161
C74 C77 1.537181
C74 H75 1.108543
C74 H76 1.112335
C77 H79 1.107905
C77 H78 1.107899
C77 C82 1.550753
C82 H83 1.108517
C82 H84 1.107392
C86 C97 1.561464
C86 H87 1.110300
C86 C88 1.550563
C88 C90 1.535369
C88 H96 1.109149
C88 H89 1.108209
C90 H95 1.109008
C90 H91 1.111812
C90 C92 1.532932
C92 C97 1.537851
C92 H93 1.108266
C92 H94 1.111915
C97 H98 1.109113
C97 H99 1.104539
C100 C102 1.539864
C100 C111 1.538021
C100 H101 1.109936
C102 H104 1.105990
C102 H103 1.106777
C102 C105 1.546758
C105 H110 1.110042
C105 H106 1.107592
C105 C107 1.557928
C107 H109 1.107998
C107 H108 1.109816
C107 C111 1.545163
C111 H112 1.108322
C111 H113 1.111078

Solvation input

CPCM Dielectric -0.01705754Eh

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 -2693.08694831 Eh
Nuclear Repulsion 8265.38926814 Eh
Electronic Energy -10958.47621646 Eh
One Electron Energy -20209.68480013 Eh
Two Electron Energy 9251.20858367 Eh
Potential Energy -5298.04205149 Eh
Kinetic Energy 2604.95510318 Eh
Virial Ratio 2.03383239
MP2 Energy -2697.12910868 Eh
Dispersion correction -0.107553031 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 45.52022 -43.25779 2.26242
y -48.89656 46.38225 -2.51431
z -0.99913 -1.01493 -2.01406
μ [Debye] 10.00602

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2693.08694831 Eh
CPCM Dielectric -0.01705754 Eh
Nuclear Repulsion 8265.38926814 Eh
MP2 Energy -2697.12910868 Eh
Dispersion correction -0.107553031 Eh

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