GENERAL INFO

Title: /3q-ruphos/3q-ruphos-17-ts-t2-t3/3q-ruphos-17-ts-t2-t3-orcasp 3q-ruphos-17-ts-t2-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4012
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 C12 1.992789
Pd1 O2 2.012585
Pd1 P31 2.418131
O2 H3 0.977998
O4 H6 0.981756
O4 H5 0.994248
O7 H8 0.996226
O7 B9 1.377677
B9 O11 1.370257
B9 O10 1.392057
O10 H29 0.975484
O11 H30 0.973322
C12 C13 1.390849
C12 C14 1.429843
C13 C17 1.427353
C13 H24 1.100518
C14 C15 1.388173
C14 H22 1.101411
C15 H23 1.102383
C15 C16 1.426015
C16 C21 1.424863
C16 C17 1.442993
C17 C18 1.427075
C18 H27 1.102401
C18 C19 1.388215
C19 H28 1.100929
C19 C20 1.421384
C20 C21 1.388103
C20 H25 1.100591
C21 H26 1.101647
P31 C66 1.859803
P31 C32 1.884847
P31 C49 1.888848
C32 H45 1.114205
C32 C33 1.538971
C32 C46 1.539982
C33 C34 1.533659
C33 H43 1.109014
C33 H44 1.107938
C34 H36 1.113920
C34 H35 1.110872
C34 C37 1.532851
C37 H38 1.110423
C37 C40 1.532549
C37 H39 1.113278
C40 H41 1.113941
C40 H42 1.110222
C40 C46 1.536329
C46 H47 1.110101
C46 H48 1.108425
C49 H62 1.116239
C49 C63 1.540292
C49 C50 1.543662
C50 H61 1.111211
C50 H60 1.108164
C50 C51 1.534629
C51 H53 1.114374
C51 C54 1.532609
C51 H52 1.110647
C54 H56 1.112852
C54 H55 1.110772
C54 C57 1.532696
C57 C63 1.534231
C57 H58 1.114319
C57 H59 1.111227
C63 H65 1.107557
C63 H64 1.110326
C66 C67 1.414127
C66 C75 1.416842
C67 H74 1.100554
C67 C68 1.398977
C68 H69 1.100657
C68 C70 1.403425
C70 H71 1.100677
C70 C72 1.398309
C72 H73 1.100376
C72 C75 1.414006
C75 C76 1.493788
C76 C95 1.422049
C76 C77 1.406564
C77 C89 1.405726
C77 O78 1.390131
O78 C79 1.457343
C79 H88 1.114970
C79 C84 1.521454
C79 C80 1.522807
C80 H81 1.108198
C80 H83 1.107972
C80 H82 1.108229
C84 H85 1.107467
C84 H87 1.108425
C84 H86 1.107332
C89 H90 1.099284
C89 C91 1.398820
C91 C92 1.400798
C91 H94 1.100042
C92 C95 1.410979
C92 H93 1.096845
C95 O96 1.353959
O96 C97 1.440483
C97 C103 1.522357
C97 C98 1.528425
C97 H102 1.113052
C98 H100 1.108388
C98 H101 1.107427
C98 H99 1.108858
C103 H104 1.107678
C103 H106 1.105489
C103 H105 1.108696

Solvation input

CPCM Dielectric -0.01794975Eh

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 -2571.84567138 Eh
Nuclear Repulsion 8209.16029453 Eh
Electronic Energy -10781.00596591 Eh
One Electron Energy -19932.14218480 Eh
Two Electron Energy 9151.13621889 Eh
Potential Energy -5055.49395488 Eh
Kinetic Energy 2483.64828350 Eh
Virial Ratio 2.03551122
MP2 Energy -2576.03893745 Eh
Dispersion correction -0.098191219 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 76.17738 -74.78854 1.38884
y -9.38209 9.01423 -0.36787
z -32.21229 30.62404 -1.58824
μ [Debye] 5.44368

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2571.84567138 Eh
CPCM Dielectric -0.01794975 Eh
Nuclear Repulsion 8209.16029453 Eh
MP2 Energy -2576.03893745 Eh
Dispersion correction -0.098191219 Eh

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