GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-00-lpdoh2 9a-cbujohnphos-00-lpdoh2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/688
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H50O4P2Pd2
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 2.096783
Pd1 O4 1.997797
Pd1 P11 2.228682
Pd1 O9 2.117483
O2 H3 0.981303
O2 Pd6 2.117472
O4 H5 0.979412
Pd6 O7 1.997789
Pd6 O9 2.096787
Pd6 P12 2.228679
O7 H8 0.979414
O9 H10 0.981303
P11 C66 1.858366
P11 C88 1.847945
P11 C13 1.850583
P12 C77 1.858358
P12 C55 1.847956
P12 C34 1.850585
C13 C22 1.423465
C13 C14 1.413585
C14 C16 1.401319
C14 H15 1.098970
C16 C18 1.401675
C16 H17 1.100466
C18 C20 1.400490
C18 H19 1.100576
C20 H21 1.100628
C20 C22 1.412425
C22 C23 1.493363
C23 C32 1.413634
C23 C24 1.411061
C24 H25 1.101095
C24 C26 1.406245
C26 H27 1.100290
C26 C28 1.404513
C28 C30 1.402320
C28 H29 1.099225
C30 C32 1.403164
C30 H31 1.099644
C32 H33 1.099638
C34 C53 1.413579
C34 C35 1.423472
C35 C36 1.493378
C35 C47 1.412419
C36 C37 1.413625
C36 C45 1.411061
C37 H38 1.099633
C37 C39 1.403167
C39 C41 1.402316
C39 H40 1.099639
C41 C43 1.404520
C41 H42 1.099226
C43 C45 1.406238
C43 H44 1.100296
C45 H46 1.101091
C47 C49 1.400488
C47 H48 1.100638
C49 C51 1.401675
C49 H50 1.100569
C51 H52 1.100459
C51 C53 1.401319
C53 H54 1.098965
C55 H65 1.111112
C55 C62 1.555698
C55 C56 1.555442
C56 H61 1.108978
C56 H57 1.107662
C56 C58 1.549762
C58 H60 1.109513
C58 C62 1.551344
C58 H59 1.107591
C62 H63 1.106829
C62 H64 1.108287
C66 C67 1.551020
C66 H76 1.110275
C66 C73 1.554337
C67 H72 1.105275
C67 C69 1.550210
C67 H68 1.109095
C69 H71 1.108646
C69 C73 1.551767
C69 H70 1.108283
C73 H74 1.108895
C73 H75 1.108359
C77 H87 1.110284
C77 C84 1.551016
C77 C78 1.554343
C78 C80 1.551761
C78 H79 1.108904
C78 H83 1.108357
C80 H81 1.108284
C80 C84 1.550213
C80 H82 1.108644
C84 H85 1.109096
C84 H86 1.105274
C88 H98 1.111109
C88 C89 1.555705
C88 C95 1.555440
C89 H94 1.108295
C89 H90 1.106821
C89 C91 1.551346
C91 H92 1.107583
C91 H93 1.109510
C91 C95 1.549765
C95 H96 1.107673
C95 H97 1.108974

Solvation input

CPCM Dielectric -0.01829710Eh

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 -2786.66578599 Eh
Nuclear Repulsion 8149.71118485 Eh
Electronic Energy -10936.37697083 Eh
One Electron Energy -20164.72969468 Eh
Two Electron Energy 9228.35272385 Eh
Potential Energy -5405.85923205 Eh
Kinetic Energy 2619.19344607 Eh
Virial Ratio 2.06394042
MP2 Energy -2790.84419883 Eh
Dispersion correction -0.105544807 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00047 -0.00050 -0.00003
y 0.00062 -0.00068 -0.00007
z 0.00074 -0.00079 -0.00005
μ [Debye] 0.00023

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2786.66578599 Eh
CPCM Dielectric -0.0182971 Eh
Nuclear Repulsion 8149.71118485 Eh
MP2 Energy -2790.84419883 Eh
Dispersion correction -0.105544807 Eh

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