GENERAL INFO

Title: /3a-iprjohnphos/3a-iprjohnphos-00-lpdoh2 3a-iprjohnphos-00-lpdoh2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1545
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H50O4P2Pd2
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 O4 1.996953
Pd1 P11 2.256095
Pd1 O2 2.097820
Pd1 O9 2.114917
O2 H3 0.982120
O2 Pd6 2.115144
O4 H5 0.980052
Pd6 O9 2.092944
Pd6 P12 2.240016
Pd6 O7 1.992873
O7 H8 0.979566
O9 H10 0.981785
P11 C34 1.894559
P11 C43 1.871478
P11 C13 1.859700
P12 C73 1.879405
P12 C82 1.889322
P12 C52 1.854459
C13 C14 1.423763
C13 C32 1.414633
C14 C15 1.414942
C14 C21 1.487881
C15 C17 1.398629
C15 H16 1.100527
C17 C19 1.402200
C17 H18 1.100542
C19 H20 1.100435
C19 C32 1.400133
C21 C22 1.413509
C21 C30 1.413581
C22 H29 1.099377
C22 C23 1.404185
C23 H24 1.099883
C23 C25 1.402222
C25 C27 1.404074
C25 H26 1.099027
C27 C30 1.404925
C27 H28 1.099904
C30 H31 1.101239
C32 H33 1.098647
C34 H91 1.112321
C34 C39 1.533118
C34 C35 1.531788
C35 H38 1.110291
C35 H36 1.107405
C35 H37 1.108037
C39 H40 1.110300
C39 H42 1.109813
C39 H41 1.108336
C43 H92 1.112478
C43 C44 1.534314
C43 C48 1.534801
C44 H45 1.108699
C44 H47 1.110090
C44 H46 1.108506
C48 H50 1.109346
C48 H49 1.110053
C48 H51 1.108611
C52 C71 1.414048
C52 C53 1.420714
C53 C54 1.495125
C53 C65 1.412333
C54 C63 1.412297
C54 C55 1.410912
C55 C57 1.406369
C55 H56 1.101293
C57 C59 1.404813
C57 H58 1.100198
C59 H60 1.099372
C59 C61 1.403540
C61 C63 1.403151
C61 H62 1.099829
C63 H64 1.099613
C65 H66 1.100579
C65 C67 1.400094
C67 H68 1.100549
C67 C69 1.401849
C69 H70 1.100447
C69 C71 1.400523
C71 H72 1.098848
C73 C74 1.536708
C73 C78 1.537267
C73 H93 1.113757
C74 H76 1.108525
C74 H77 1.109687
C74 H75 1.105797
C78 H81 1.110246
C78 H79 1.105989
C78 H80 1.108151
C82 C83 1.530855
C82 C87 1.533512
C82 H94 1.112895
C83 H86 1.110071
C83 H84 1.110077
C83 H85 1.106783
C87 H90 1.108397
C87 H88 1.105817
C87 H89 1.110040

Solvation input

CPCM Dielectric -0.01885102Eh

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 -2634.79583405 Eh
Nuclear Repulsion 7370.19927029 Eh
Electronic Energy -10004.99510435 Eh
One Electron Energy -18402.73981257 Eh
Two Electron Energy 8397.74470823 Eh
Potential Energy -5102.70510875 Eh
Kinetic Energy 2467.90927470 Eh
Virial Ratio 2.06762265
MP2 Energy -2638.71565957 Eh
Dispersion correction -0.102223857 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.82556 -1.94722 -0.12166
y 2.99096 -2.76966 0.22130
z 11.65359 -11.58557 0.06802
μ [Debye] 0.66477

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2634.79583405 Eh
CPCM Dielectric -0.01885102 Eh
Nuclear Repulsion 7370.19927029 Eh
MP2 Energy -2638.71565957 Eh
Dispersion correction -0.102223857 Eh

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