GENERAL INFO

Title: /3k-phjohnphos/3k-phjohnphos-00-lpdoh2/3k-phjohnphos-00-lpdoh2-orcasp 3k-phjohnphos-00-lpdoh2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4424
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C48H42O4P2Pd2
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 P11 2.224067
Pd1 O4 2.008024
Pd1 O2 2.071152
Pd1 O9 2.111731
O2 H3 0.982009
O2 Pd6 2.097998
O4 H5 0.977384
Pd6 O7 1.988052
Pd6 P12 2.226471
Pd6 O9 2.088578
O7 H8 0.979448
O9 H10 0.979631
P11 C88 1.840656
P11 C66 1.835752
P11 C13 1.846221
P12 C77 1.841512
P12 C55 1.834513
P12 C34 1.856287
C13 C22 1.423535
C13 C14 1.409400
C14 C16 1.402205
C14 H15 1.100080
C16 C18 1.401970
C16 H17 1.100427
C18 C20 1.402525
C18 H19 1.100601
C20 H21 1.100705
C20 C22 1.409478
C22 C23 1.494956
C23 C24 1.409878
C23 C32 1.413236
C24 H25 1.099016
C24 C26 1.405920
C26 C28 1.405949
C26 H27 1.100759
C28 H29 1.100102
C28 C30 1.403564
C30 C32 1.401621
C30 H31 1.099432
C32 H33 1.100589
C34 C53 1.411670
C34 C35 1.428397
C35 C36 1.489156
C35 C47 1.413920
C36 C45 1.413973
C36 C37 1.412402
C37 C39 1.401237
C37 H38 1.098872
C39 H40 1.100207
C39 C41 1.403775
C41 C43 1.403611
C41 H42 1.101049
C43 H44 1.099804
C43 C45 1.402626
C45 H46 1.100971
C47 H48 1.100220
C47 C49 1.399882
C49 H50 1.100551
C49 C51 1.402311
C51 C53 1.401239
C51 H52 1.100385
C53 H54 1.100211
C55 C64 1.411201
C55 C56 1.411167
C56 C58 1.402566
C56 H57 1.100747
C58 C60 1.405217
C58 H59 1.100795
C60 C62 1.404040
C60 H61 1.101042
C62 H63 1.101017
C62 C64 1.404322
C64 H65 1.107370
C66 C75 1.411123
C66 C67 1.409427
C67 C69 1.403666
C67 H68 1.100830
C69 C71 1.404293
C69 H70 1.100729
C71 H72 1.100767
C71 C73 1.404552
C73 C75 1.402488
C73 H74 1.100688
C75 H76 1.098929
C77 C86 1.407707
C77 C78 1.413838
C78 C80 1.400583
C78 H79 1.103763
C80 C82 1.406444
C80 H81 1.101196
C82 H83 1.100794
C82 C84 1.402600
C84 C86 1.405279
C84 H85 1.100768
C86 H87 1.100068
C88 C97 1.413494
C88 C89 1.410134
C89 C91 1.404078
C89 H90 1.099816
C91 H92 1.100771
C91 C93 1.403502
C93 C95 1.405440
C93 H94 1.100888
C95 C97 1.402002
C95 H96 1.100943
C97 H98 1.106388

Solvation input

CPCM Dielectric -0.02431124Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
P 2.1200
C 1.8500

Total SCF energy

Value Units
Total Energy -3086.00448240 Eh
Nuclear Repulsion 9484.97746728 Eh
Electronic Energy -12570.98194968 Eh
One Electron Energy -23234.83812221 Eh
Two Electron Energy 10663.85617253 Eh
Potential Energy -6003.16855088 Eh
Kinetic Energy 2917.16406848 Eh
Virial Ratio 2.05787827
MP2 Energy -3090.63073603 Eh
Dispersion correction -0.116155384 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.40719 18.69752 -0.70968
y -40.08461 40.14472 0.06011
z -12.18630 11.54364 -0.64266
μ [Debye] 2.43836

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3086.0044824 Eh
CPCM Dielectric -0.02431124 Eh
Nuclear Repulsion 9484.97746728 Eh
MP2 Energy -3090.63073603 Eh
Dispersion correction -0.116155384 Eh

Report data Creative Commons License
This HTML file Creative Commons License