GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-39-t2-lig/3d-pcpt3-39-t2-lig-orcasp 3d-pcpt3-39-t2-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4912
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 2.030707
Pd1 O2 1.989256
Pd1 O4 2.176451
Pd1 P28 2.397123
O2 H3 0.977742
O4 H6 1.039313
O4 B7 1.382784
O5 B7 1.373752
O5 H26 0.987706
B7 O8 1.376132
O8 H27 0.973522
C9 C10 1.395903
C9 C11 1.432737
C10 C14 1.428652
C10 H21 1.102152
C11 C12 1.389420
C11 H19 1.101766
C12 C13 1.425400
C12 H20 1.102673
C13 C18 1.425695
C13 C14 1.442609
C14 C15 1.426462
C15 H24 1.101652
C15 C16 1.387250
C16 H25 1.100912
C16 C17 1.422142
C17 C18 1.387595
C17 H22 1.100720
C18 H23 1.101765
P28 C43 1.861581
P28 C57 1.868616
P28 C29 1.866332
C29 H42 1.110437
C29 C39 1.556103
C29 C30 1.565252
C30 H38 1.109328
C30 H37 1.109210
C30 C31 1.538792
C31 C34 1.532868
C31 H32 1.113427
C31 H33 1.108494
C34 H35 1.112162
C34 H36 1.108999
C34 C39 1.536008
C39 H41 1.111094
C39 H40 1.108035
C43 C45 1.559930
C43 H44 1.112625
C43 C54 1.547751
C45 H46 1.108648
C45 H53 1.107266
C45 C47 1.550203
C47 H52 1.109439
C47 C49 1.536899
C47 H48 1.108580
C49 H50 1.112874
C49 H51 1.108856
C49 C54 1.533732
C54 H56 1.109543
C54 H55 1.108170
C57 H58 1.108302
C57 C59 1.552210
C57 C68 1.562007
C59 H61 1.107720
C59 H60 1.111261
C59 C62 1.537875
C62 H63 1.108994
C62 H67 1.112064
C62 C64 1.534669
C64 H66 1.111668
C64 C68 1.539091
C64 H65 1.109126
C68 H70 1.106786
C68 H69 1.108708
P71 C72 1.860728
P71 C86 1.863617
P71 C100 1.866796
C72 C73 1.543523
C72 H85 1.111665
C72 C82 1.555959
C73 C74 1.532452
C73 H81 1.109930
C73 H80 1.109674
C74 C77 1.540520
C74 H76 1.111874
C74 H75 1.108708
C77 H78 1.108312
C77 C82 1.554687
C77 H79 1.110635
C82 H83 1.108371
C82 H84 1.109043
C86 C97 1.563065
C86 C88 1.551034
C86 H87 1.111515
C88 H89 1.107843
C88 H96 1.110617
C88 C90 1.536095
C90 H95 1.109293
C90 H91 1.112501
C90 C92 1.534187
C92 C97 1.543309
C92 H93 1.107343
C92 H94 1.110662
C97 H98 1.108357
C97 H99 1.107905
C100 C102 1.564188
C100 C111 1.545804
C100 H101 1.111833
C102 H104 1.107514
C102 H103 1.109431
C102 C105 1.550315
C105 H110 1.108130
C105 C107 1.536422
C105 H106 1.110393
C107 H109 1.109196
C107 H108 1.111829
C107 C111 1.534253
C111 H113 1.110243
C111 H112 1.108012

Solvation input

CPCM Dielectric -0.01470240Eh

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 -2693.06069452 Eh
Nuclear Repulsion 8109.49393881 Eh
Electronic Energy -10802.55463333 Eh
One Electron Energy -19899.74836369 Eh
Two Electron Energy 9097.19373037 Eh
Potential Energy -5297.99931893 Eh
Kinetic Energy 2604.93862442 Eh
Virial Ratio 2.03382885
MP2 Energy -2697.08406804 Eh
Dispersion correction -0.102300763 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.66965 25.98308 -1.68658
y 119.94014 -118.16347 1.77667
z -36.42824 34.87308 -1.55516
μ [Debye] 7.37544

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2693.06069452 Eh
CPCM Dielectric -0.0147024 Eh
Nuclear Repulsion 8109.49393881 Eh
MP2 Energy -2697.08406804 Eh
Dispersion correction -0.102300763 Eh

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