GENERAL INFO

Title: /3q-ruphos/3q-ruphos-06-c2-h2o/3q-ruphos-06-c2-h2o-orcasp 3q-ruphos-06-c2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4034
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H56BO7PPd
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 2.178688
Pd1 C12 1.986432
Pd1 P31 2.240789
Pd1 O7 2.206156
O2 B4 1.523315
O2 H3 0.992996
B4 O6 1.462188
B4 O5 1.444074
B4 O7 1.525257
O5 H29 0.972481
O6 H30 0.972513
O7 H8 0.982059
O9 H10 0.983455
O9 H11 0.999344
C12 C13 1.391590
C12 C14 1.431005
C13 C17 1.426644
C13 H24 1.099579
C14 H22 1.101442
C14 C15 1.388901
C15 C16 1.426167
C15 H23 1.102101
C16 C17 1.442683
C16 C21 1.425423
C17 C18 1.426927
C18 C19 1.387549
C18 H27 1.101718
C19 C20 1.421973
C19 H28 1.100996
C20 H25 1.100714
C20 C21 1.387910
C21 H26 1.101700
P31 C49 1.866400
P31 C66 1.855604
P31 C32 1.865517
C32 C33 1.537373
C32 H45 1.111739
C32 C46 1.539931
C33 C34 1.536852
C33 H43 1.107008
C33 H44 1.109801
C34 H36 1.112568
C34 H35 1.110864
C34 C37 1.534670
C37 H38 1.110404
C37 C40 1.534293
C37 H39 1.113651
C40 H41 1.112789
C40 H42 1.110118
C40 C46 1.534237
C46 H48 1.108224
C46 H47 1.111518
C49 H62 1.113891
C49 C63 1.539237
C49 C50 1.540906
C50 H61 1.110170
C50 H60 1.106424
C50 C51 1.534072
C51 C54 1.534755
C51 H53 1.113031
C51 H52 1.109891
C54 H56 1.113601
C54 H55 1.110148
C54 C57 1.534807
C57 H59 1.110309
C57 C63 1.536813
C57 H58 1.113525
C63 H65 1.108550
C63 H64 1.111118
C66 C75 1.425183
C66 C67 1.413913
C67 H74 1.096827
C67 C68 1.400537
C68 H69 1.100200
C68 C70 1.401191
C70 C72 1.399860
C70 H71 1.100532
C72 H73 1.100293
C72 C75 1.409528
C75 C76 1.493136
C76 C95 1.417752
C76 C77 1.419257
C77 O78 1.354395
C77 C89 1.417275
O78 C79 1.461654
C79 C84 1.519291
C79 C80 1.526379
C79 H88 1.111712
C80 H83 1.109169
C80 H82 1.108225
C80 H81 1.107623
C84 H87 1.107814
C84 H85 1.108722
C84 H86 1.105278
C89 C91 1.401793
C89 H90 1.097855
C91 C92 1.401233
C91 H94 1.100601
C92 H93 1.097208
C92 C95 1.410665
C95 O96 1.363529
O96 C97 1.442058
C97 C98 1.527354
C97 H102 1.114353
C97 C103 1.522708
C98 H101 1.108148
C98 H99 1.107266
C98 H100 1.108797
C103 H105 1.106810
C103 H106 1.107418
C103 H104 1.108471

Solvation input

CPCM Dielectric -0.01826471Eh

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 -2571.90047370 Eh
Nuclear Repulsion 8345.02293133 Eh
Electronic Energy -10916.92340503 Eh
One Electron Energy -20201.69464446 Eh
Two Electron Energy 9284.77123943 Eh
Potential Energy -5055.45891053 Eh
Kinetic Energy 2483.55843682 Eh
Virial Ratio 2.03557075
MP2 Energy -2576.10606313 Eh
Dispersion correction -0.101905316 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -73.18238 70.35548 -2.82690
y 114.06026 -111.50320 2.55706
z 1.37704 -1.37077 0.00627
μ [Debye] 9.68887

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2571.9004737 Eh
CPCM Dielectric -0.01826471 Eh
Nuclear Repulsion 8345.02293133 Eh
MP2 Energy -2576.10606313 Eh
Dispersion correction -0.101905316 Eh

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